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Sam Adams committed 9437799 Draft

Capture IUCR resource link pages

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  • Parent commits b261490

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Files changed (7)

File publishers/iucr/src/main/java/wwmm/pubcrawler/crawlers/acta/parsers/IucrSuppInfoParser.java

             LOG.trace("resource: [" + href + "] " + altTest);
 
             if (isCif(altTest) && isMultiCif(href)) {
-//                try {
-//                    resources.addAll(getCifs(url));
-//                } catch (Exception e) {
-//                    throw new CrawlerRuntimeException("Error retrieving CIF links: "+ url, e);
-//                }
+                final String path = getFilePath(href);
+                final ResourceId id = new ResourceId(articleId, path);
+                final SupplementaryResource resource = new SupplementaryResource(id, url, path);
+                resource.setLinkText(altTest);
+                resource.setContentType("x-multi/cif");
+                resources.add(resource);
             } else if (isMultiFile(href)) {
-//                try {
-//                    resources.addAll(getResources(url));
-//                } catch (Exception e) {
-//                    throw new CrawlerRuntimeException("Error retrieving resource links: "+url, e);
-//                }
+                final String path = getFilePath(href);
+                final ResourceId id = new ResourceId(articleId, path);
+                final SupplementaryResource resource = new SupplementaryResource(id, url, path);
+                resource.setLinkText(altTest);
+                resource.setContentType("x-multi/resource");
+                resources.add(resource);
             } else {
                 final String path = getFilePath(href);
                 final ResourceId id = new ResourceId(articleId, path);

File publishers/iucr/src/main/java/wwmm/pubcrawler/crawlers/acta/parsers/IucrSuppInfoResourcePageParser.java

 import org.apache.log4j.Logger;
 import wwmm.pubcrawler.model.Article;
 import wwmm.pubcrawler.model.SupplementaryResource;
+import wwmm.pubcrawler.model.id.ArticleId;
 import wwmm.pubcrawler.model.id.ResourceId;
 import wwmm.pubcrawler.utils.XPathUtils;
 
 
     private static final Logger LOG = Logger.getLogger(IucrSuppInfoResourcePageParser.class);
 
-    private Article articleRef;
+    private ArticleId articleRef;
     private Document html;
+    private URI url;
 
-    public IucrSuppInfoResourcePageParser(final Article articleRef, final Document html) {
+    public IucrSuppInfoResourcePageParser(final ArticleId articleRef, final Document html, final URI url) {
         this.articleRef = articleRef;
         this.html = html;
+        this.url = url;
     }
 
-    public List<SupplementaryResource> getResources(final URI url) throws IOException {
+    public List<SupplementaryResource> getResources() throws IOException {
         final List<SupplementaryResource> resources = new ArrayList<SupplementaryResource>();
         final List<Node> nodes = XPathUtils.queryHTML(html, ".//x:td[@width='400']");
         for (final Node node : nodes) {
-            final String href = XPathUtils.getString(node, "./x:a[./x:img[@alt='display file' or @alt='play file']]/@href");
-            final String contentType = XPathUtils.getString(node, "./x:p/x:b");
-            final String s = node.getValue();
-            final String linkText = s.substring(s.indexOf(']')+1).trim();
-            final int i = href.indexOf("file=");
-            final String filePath = href.substring(i+5, href.indexOf('&', i));
-            final ResourceId id = new ResourceId(articleRef.getId(), filePath);
-            final SupplementaryResource resource = new SupplementaryResource(id, url.resolve(href), filePath);
-            resource.setContentType(contentType);
-            resource.setLinkText(linkText);
-
+            final SupplementaryResource resource = createResource(node);
             resources.add(resource);
         }
         return resources;
     }
 
+    private SupplementaryResource createResource(final Node node) {
+        final String href = getHref(node);
+        final String linkText = getLinkText(node);
+        final String description = getDescription(node);
+        final String filePath = getFilePath(href);
+        final ResourceId id = new ResourceId(articleRef, filePath);
+        final SupplementaryResource resource = new SupplementaryResource(id, url.resolve(href), filePath);
+        resource.setLinkText(linkText);
+        resource.setDescription(description);
+        return resource;
+    }
+
+    private String getFilePath(final String href) {
+        final int i = href.indexOf("file=");
+        return href.substring(i+5, href.indexOf('&', i));
+    }
+
+    private String getDescription(final Node node) {
+        final String s = node.getValue();
+        return s.substring(s.indexOf(']')+1).trim().trim();
+    }
+
+    private String getLinkText(final Node node) {
+        return XPathUtils.getString(node, "./x:p/x:b").trim();
+    }
+
+    private String getHref(final Node node) {
+        final String href = XPathUtils.getString(node, "./x:a[./x:img[@alt='display file' or @alt='play file']]/@href");
+        if (href == null) {
+            return XPathUtils.getString(node, "./x:a[contains(@href, '&file=')]/@href");
+        }
+        return href;
+    }
+
 }

File publishers/iucr/src/test/java/wwmm/pubcrawler/crawlers/acta/parsers/IucrIssueTocParserTest.java

 import java.util.concurrent.ConcurrentHashMap;
 import java.util.concurrent.ConcurrentMap;
 
-import static org.junit.Assert.*;
+import static org.junit.Assert.assertEquals;
+import static org.junit.Assert.assertNotNull;
 
 /**
  * @author Sam Adams
         assertEquals(Arrays.asList("M. Tr\u00f6mel"), articles.get(9).getAuthors());
         assertEquals(Arrays.asList("C. H. G\u00f6rbitz"), articles.get(10).getAuthors());
         assertEquals(Arrays.asList("L. F\u00e1bi\u00e1n", "C. P. Brock"), articles.get(11).getAuthors());
-        assertEquals(Arrays.asList(), articles.get(12).getAuthors());
+        assertEquals(Arrays.<String>asList(), articles.get(12).getAuthors());
     }
 
     @Test
     }
 
     @Test
-    @Ignore
     public void testArticleSuppInfoLinks() throws Exception {
-        fail();
+        IucrIssueTocParser parser = getActaB2007_06();
+        List<Node> articleNodes = parser.getArticleNodes();
+        List<SupplementaryResource> resources = parser.getArticleSupplementaryResources(new ArticleId(ACTA_B, "bk5060"), articleNodes.get(3));
+        assertEquals(2, resources.size());
+        assertEquals(URI.create("http://scripts.iucr.org/cgi-bin/sendsup?bk5060"), resources.get(0).getUrl());
+        assertEquals("x-multi/resource", resources.get(0).getContentType());
+        assertEquals(URI.create("http://journals.iucr.org/b/issues/2007/06/00/bk5060/bk5060sup3.pdf"), resources.get(1).getUrl());
+        assertEquals("application/pdf", resources.get(1).getContentType());
     }
 
     @Test
         return new IucrIssueTocParser(loadBody("a-2010-06-body.html", URL_A_2010_06), loadHead("a-2010-06-head.html", URL_A_2010_06), ACTA_A);
     }
 
+    protected IucrIssueTocParser getActaB2007_06() throws Exception {
+        return new IucrIssueTocParser(loadBody("b-2007-06-body.html", URL_A_2010_06), loadHead("b-2007-06-head.html", URL_A_2010_06), ACTA_A);
+    }
+
     protected IucrIssueTocParser getActaC2005_10() throws Exception {
         return new IucrIssueTocParser(loadBody("c-2005-10-body.html", URL_C_2005_10), loadHead("c-2005-10-head.html", URL_C_2005_10), ACTA_C);
     }

File publishers/iucr/src/test/java/wwmm/pubcrawler/crawlers/acta/parsers/IucrSuppInfoResourcePageParserTest.java

+package wwmm.pubcrawler.crawlers.acta.parsers;
+
+import nu.xom.Builder;
+import nu.xom.Document;
+import org.apache.commons.io.IOUtils;
+import org.ccil.cowan.tagsoup.Parser;
+import org.junit.AfterClass;
+import org.junit.Test;
+import wwmm.pubcrawler.crawlers.acta.Iucr;
+import wwmm.pubcrawler.model.SupplementaryResource;
+import wwmm.pubcrawler.model.id.ArticleId;
+import wwmm.pubcrawler.model.id.JournalId;
+
+import java.io.FileNotFoundException;
+import java.io.InputStream;
+import java.io.InputStreamReader;
+import java.net.URI;
+import java.util.List;
+import java.util.concurrent.ConcurrentHashMap;
+import java.util.concurrent.ConcurrentMap;
+
+import static org.junit.Assert.assertEquals;
+
+/**
+ * @author Sam Adams
+ */
+public class IucrSuppInfoResourcePageParserTest {
+
+    private static final JournalId ACTA_B = new JournalId(Iucr.PUBLISHER_ID, "b");
+
+    private static ConcurrentMap<String,Document> cache = new ConcurrentHashMap<String, Document>();
+
+    @AfterClass
+    public static void afterAllTests() {
+        cache = null;
+    }
+
+    @Test
+    public void testFindResources() throws Exception {
+        IucrSuppInfoResourcePageParser parser = getParserBk5060();
+        final List<SupplementaryResource> resources = parser.getResources();
+        assertEquals(3, resources.size());
+    }
+
+    @Test
+    public void testFindResourcesLinks() throws Exception {
+        IucrSuppInfoResourcePageParser parser = getParserBk5060();
+        final List<SupplementaryResource> resources = parser.getResources();
+        assertEquals(3, resources.size());
+
+        assertEquals(URI.create("http://scripts.iucr.org/cgi-bin/sendsupfiles?bk5060&file=bk5060sup1.cif&mime=application/x-unknown"), resources.get(0).getUrl());
+        assertEquals(URI.create("http://scripts.iucr.org/cgi-bin/sendsupfiles?bk5060&file=bk5060sup2.cif&mime=application/x-unknown"), resources.get(1).getUrl());
+        assertEquals(URI.create("http://scripts.iucr.org/cgi-bin/sendsupfiles?bk5060&file=bk5060sup3.pdf&mime=application/pdf"), resources.get(2).getUrl());
+    }
+
+    @Test
+    public void testFindResourcesLinkText() throws Exception {
+        IucrSuppInfoResourcePageParser parser = getParserBk5060();
+        final List<SupplementaryResource> resources = parser.getResources();
+        assertEquals(3, resources.size());
+
+        assertEquals("Crystallographic Information File (CIF)", resources.get(0).getLinkText());
+        assertEquals("Crystallographic Information File (CIF)", resources.get(1).getLinkText());
+        assertEquals("Portable Document Format (PDF) file", resources.get(2).getLinkText());
+    }
+
+    @Test
+    public void testFindResourcesDescription() throws Exception {
+        IucrSuppInfoResourcePageParser parser = getParserBk5060();
+        final List<SupplementaryResource> resources = parser.getResources();
+        assertEquals(3, resources.size());
+
+        assertEquals("Contains datablocks hgi2_n_red, hgi2_n, hgi2_n30k, hgi2_n60k, hgi2_n100k, hgi2_n200k, hgi2_n293k", resources.get(0).getDescription());
+        assertEquals("Contains datablock raidur9", resources.get(1).getDescription());
+        assertEquals("Supplementary material", resources.get(2).getDescription());
+    }
+
+    @Test
+    public void testFindFilePath() throws Exception {
+        IucrSuppInfoResourcePageParser parser = getParserBk5060();
+        final List<SupplementaryResource> resources = parser.getResources();
+        assertEquals(3, resources.size());
+
+        assertEquals("bk5060sup1.cif", resources.get(0).getFilePath());
+        assertEquals("bk5060sup2.cif", resources.get(1).getFilePath());
+        assertEquals("bk5060sup3.pdf", resources.get(2).getFilePath());
+    }
+
+    private IucrSuppInfoResourcePageParser getParserBk5060() throws Exception {
+        ArticleId articleRef = new ArticleId(ACTA_B, "bk5060");
+        final URI url = URI.create("http://scripts.iucr.org/cgi-bin/sendsup?bk5060");
+        Document html = loadHtml("bk5060_cifs.html", url);
+        return new IucrSuppInfoResourcePageParser(articleRef, html, url);
+    }
+
+
+    private Document loadHtml(final String filename, final URI url) throws Exception {
+        Document document = cache.get(filename);
+        if (document == null) {
+            Builder builder = new Builder(new Parser());
+            InputStream in = IucrPublicationListParserTest.class.getResourceAsStream(filename);
+            if (in == null) {
+                throw new FileNotFoundException("File not found: " + filename);
+            }
+            try {
+                document = builder.build(new InputStreamReader(in, "UTF-8"));
+                document.setBaseURI(url.toString());
+                cache.put(filename, document);
+            } finally {
+                IOUtils.closeQuietly(in);
+            }
+        }
+        return document;
+    }
+
+}

File publishers/iucr/src/test/resources/wwmm/pubcrawler/crawlers/acta/parsers/b-2007-06-body.html

+
+<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
+        "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
+<html xmlns="http://www.w3.org/1999/xhtml">
+<head>
+    <title>(IUCr) Contents for Acta Crystallographica Section B  Vol. 63 Part 6  (December 2007)</title>
+    <meta  name="copyright" content="&copy; International Union of Crystallography 2007" />
+    <link rel="stylesheet" type="text/css" href="/style/global.css" />
+    <script type="text/javascript">
+        var gaJsHost = (("https:" == document.location.protocol) ? "https://ssl." : "http://www.");
+        document.write(unescape("%3Cscript src='" + gaJsHost + "google-analytics.com/ga.js' type='text/javascript'%3E%3C/script%3E"));
+    </script>
+    <script type="text/javascript">
+        var pageTracker = _gat._getTracker("UA-187984-1");
+        pageTracker._trackPageview();
+    </script>
+    <link rel="schema.DC" href="http://purl.org/dc/elements/1.1/" />
+    <link rel="schema.DCTERMS" href="http://purl.org/dc/terms/" />
+    <link rel="schema.prism" href="http://prismstandard.org/namespaces/1.2/basic/" />
+    <meta name="DC.coverage" content="" />
+    <meta name="DC.source" content="http://journals.iucr.org" />
+    <meta name="DC.rights" content="Copyright (c) 2007 International Union of Crystallography" />
+    <meta name="DC.creator" content="International Union of Crystallography" />
+    <meta name="DC.copyright" content="Copyright (c) 2007 International Union of Crystallography" />
+    <meta name="DC.identifier" content="urn:issn:0567-7408" />
+    <meta name="DC.publisher" content="International Union of Crystallography" />
+    <meta name="DC.contributor" content="" />
+    <meta name="DC.link" content="http://journals.iucr.org/b/issues/2007/06/00/isscontsbdy.html" />
+    <meta name="DC.language" content="en-gb" />
+    <meta name="DC.description" content="Acta Crystallographica Section B: Structural Science publishes papers in structural chemistry and solid-state physics in which structure is the primary focus of the work reported. The central themes are the acquisition of structural knowledge from novel experimental observations or from existing data, the correlation of structural knowledge with physico-chemical and other properties, and the application of this knowledge to solve problems in the structural domain. The journal covers metals and alloys, inorganics and minerals, metal-organics and purely organic compounds." />
+    <meta name="DC.format" content="" />
+    <meta name="DC.relation" content="" />
+    <meta name="DC.type" content="text" />
+    <meta name="DC.title" content="Acta Crystallographica Section B Structural Science" />
+    <meta name="DCTERMS.abstract" content="Acta Crystallographica Section B: Structural Science publishes papers in structural chemistry and solid-state physics in which structure is the primary focus of the work reported. The central themes are the acquisition of structural knowledge from novel experimental observations or from existing data, the correlation of structural knowledge with physico-chemical and other properties, and the application of this knowledge to solve problems in the structural domain. The journal covers metals and alloys, inorganics and minerals, metal-organics and purely organic compounds." />
+    <meta name="prism.rightsAgent" content="med@iucr.org" />
+    <meta name="prism.publicationName" content="Acta Crystallographica Section B Structural Science" />
+    <meta name="prism.copyright" content="Copyright (c) 2007 International Union of Crystallography" />
+    <meta name="prism.issn" content="urn:issn:0567-7408" />
+    <meta name="keywords" lang="en" content="" />
+    <meta name="copyright" content="Copyright (c) 2007 International Union of Crystallography" />
+    <meta name="ROBOTS" content="NOARCHIVE" />
+</head>
+<body bgcolor = "#FFFFFF" text = "#000000">
+<h3>Acta Crystallographica Section B</h3>
+<h1>Structural Science</h1>
+<h3>Volume 63, Part 6  (December 2007)</h3>
+<hr />
+<table summary="TOCs index" width="80%">
+    <tr>
+        <td>
+            <br />
+            <a href="/b/issues/2007/06/00/saindx.html"><img border="0" alt="[Issue Author Index]" src="/b/graphics/authorindexborder.gif" /></a><a href="/b/issues/2007/06/00/../../csaindx.html"><img border="0" alt="[Volume Author Index]" src="/b/graphics/volumeauthorindexborder.gif" /></a></td>
+    </tr>
+    <tr>
+        <td><img alt="[Cover illustration]" src="/b/issues/2007/06/00/graphics/coverill.gif" /></td>
+        <td valign="bottom"><b>Cover illustration:</b> The cover illustration represents the high- and incommensurately modulated room-temperature phases of Na<span class="inf"><sub>2</sub></span>CO<span class="inf"><sub>3</sub></span> and its reconstructed reciprocal (<span class="it"><i>h</i></span>2<span class="it"><i>lm</i></span>) layer [<img alt="[gamma]" border="0" src="/logos/entities/gamma_rmgif.gif" />-Na<span class="inf"><sub>2</sub></span>CO<span class="inf"><sub>3</sub></span>; <a href="http://scripts.iucr.org/cgi-bin/paper?sn0033">Dusek <span class="it"><i>et al.</i></span> (2003). <span class="it"><i>Acta Cryst.</i></span> B<span class="b"><b>59</b></span>, 337-352</a>]. Main reflections (open circles) and satellites aligned along parallel lines are indicated. A comparison of the two structures represented by slices parallel to the vertical axis <span class="b"><b>c</b></span> illustrates their relationship [<a href="http://scripts.iucr.org/cgi-bin/paper?pd5030">Arakcheeva &amp; Chapuis (2005). <span class="it"><i>Acta Cryst.</i></span> B<span class="b"><b>61</b></span>, 601-607</a>]. <img alt="[beta]" border="0" src="/logos/entities/beta_rmgif.gif" />-Na<span class="inf"><sub>2</sub></span>CO<span class="inf"><sub>3</sub></span> at 746&nbsp;K (<span class="it"><i>C</i></span>2/<span class="it"><i>m</i></span>; pseudohexagonal) is shown on the left. All C and Na atoms closer than 3.12&nbsp;&Aring; are linked. The corresponding non-periodic slice of <img alt="[gamma]" border="0" src="/logos/entities/gamma_rmgif.gif" />-Na<span class="inf"><sub>2</sub></span>CO<span class="inf"><sub>3</sub></span> indicates how the modulation creates additional close contacts (Ivan Orlov's design is kindly acknowledged).</td>
+    </tr>
+</table>
+<ul>
+    <li><a href="#research_papers1">research papers</a></li>
+</ul>
+<hr /><h2><a name="research_papers1">research papers</a></h2>
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/kd5015/kd5015bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/kd5015/kd5015fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="kd5015"></a><a target="_parent" href="/b/issues/2007/06/00/kd5015/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/kd5015/kd5015.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?kd5015sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?kd5015sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/kd5015/kd5015Mg3OH5Cl-4H20sup3.hkl"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><a href="/b/issues/2007/06/00/kd5015/kd5015Mg3OH5Cl-4H20sup2.rtv"><img src="/b/graphics/powderdataborder.gif" border="0" alt="[Powder data file]" /></a><!-- placeholder for kd5015 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?kd5015&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 805-811&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107046654">doi:10.1107/S0108768107046654</a></font> ]
+</p><h3><h3>Structure determination of Mg<span class="inf"><sub>3</sub></span>(OH)<span class="inf"><sub>5</sub></span>Cl&middot;4H<span class="inf"><sub>2</sub></span>O (F5 phase) from laboratory powder diffraction data and its impact on the analysis of problematic magnesia floors</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Sugimoto%2C%20K%2E">K. Sugimoto</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Dinnebier%2C%20R%2EE%2E">R. E. Dinnebier</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Schlecht%2C%20T%2E">T. Schlecht</a></h3>
+    <p><b>Synopsis: </b>The crystal structure with the idealized formula Mg<span class="inf"><sub>3</sub></span>(OH)<span class="inf"><sub>5</sub></span>Cl&middot;4H<span class="inf"><sub>2</sub></span>O, the so-called F5 phase according to 5Mg(OH)<span class="inf"><sub>2</sub></span>&middot;MgCl<span class="inf"><sub>2</sub></span>&middot;8H<span class="inf"><sub>2</sub></span>O in the system MgCl<span class="inf"><sub>2</sub></span>-MgO-H<span class="inf"><sub>2</sub></span>O, has been solved <span class="it"><i>ab initio</i></span> from high-quality laboratory powder diffraction data at room temperature. The F5 phase is of technological importance as the most important binder phase in Sorel cements.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/bs5049/bs5049bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/bs5049/bs5049fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="bs5049"></a><a target="_parent" href="/b/issues/2007/06/00/bs5049/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/bs5049/bs5049.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="/b/issues/2007/06/00/bs5049/bs5049sup1.pdf"><img src="/b/graphics/supplementarymaterialsborder.gif" border="0" alt="[Supplementary Material]" /></a><!-- placeholder for bs5049 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?bs5049&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 812-818&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107046174">doi:10.1107/S0108768107046174</a></font> ]
+</p><h3><h3>Structural stability and formability of <span class="it"><i>AB</i></span>O<span class="inf"><sub>3</sub></span>-type perovskite compounds</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang%2C%20H%2E">H. Zhang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Li%2C%20N%2E">N. Li</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Li%2C%20K%2E">K. Li</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xue%2C%20D%2E">D. Xue</a></h3>
+    <p><b>Synopsis: </b>On the basis of the bond-valence model and structure-map technology, the structural stability and formability of <span class="it"><i>AB</i></span>O<span class="inf"><sub>3</sub></span>-type perovskite compounds were investigated in 376 <span class="it"><i>AB</i></span>O<span class="inf"><sub>3</sub></span>-type compounds.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/sx5073/sx5073bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/sx5073/sx5073fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="sx5073"></a><a target="_parent" href="/b/issues/2007/06/00/sx5073/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/sx5073/sx5073.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?sx5073sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?sx5073sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/sx5073/hklsup.html"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><a href="/b/issues/2007/06/00/sx5073/sx5073sup11.pdf"><img src="/b/graphics/supplementarymaterialsborder.gif" border="0" alt="[Supplementary Material]" /></a><!-- placeholder for sx5073 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?sx5073&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 819-827&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107049385">doi:10.1107/S0108768107049385</a></font> ]
+</p><h3><h3>Equilibrium langbeinite-related phosphates Cs<span class="inf"><sub>1&nbsp;+&nbsp;<span class="it"><i>x</i></span></sub></span>Ln<span class="inf"><sub><span class="it"><i>x</i></span></sub></span>Zr<span class="inf"><sub>2&nbsp;-&nbsp;<span class="it"><i>x</i></span></sub></span>(PO<span class="inf"><sub>4</sub></span>)<span class="inf"><sub>3</sub></span> (Ln = Sm-Lu) in the melted systems Cs<span class="inf"><sub>2</sub></span>O-P<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>5</sub></span>-LnF<span class="inf"><sub>3</sub></span>-ZrF<span class="inf"><sub>4</sub></span></h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Ogorodnyk%2C%20I%2EV%2E">I. V. Ogorodnyk</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Baumer%2C%20V%2EN%2E">V. N. Baumer</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zatovsky%2C%20I%2EV%2E">I. V. Zatovsky</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Slobodyanik%2C%20N%2ES%2E">N. S. Slobodyanik</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Shishkin%2C%20O%2EV%2E">O. V. Shishkin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Domasevitch%2C%20K%2EV%2E">K. V. Domasevitch</a></h3>
+    <p><b>Synopsis: </b>Members of a series of langbeinite-like compounds incorporating caesium cations inside the crystal cavities have been obtained by the flux technique and have been structurally characterized. Possibilities for the formation of caesium-containing langbeinite-related phosphates in the melted system Cs<span class="inf"><sub>2</sub></span>O-P<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>5</sub></span>-ZrF<span class="inf"><sub>4</sub></span>-LnF<span class="inf"><sub>3</sub></span> (Ln = La-Nd, Sm-Lu) are analyzed.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/bk5060/bk5060bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/bk5060/bk5060fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="bk5060"></a><a target="_parent" href="/b/issues/2007/06/00/bk5060/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/bk5060/bk5060.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendsup?bk5060" target="iucr_body"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendsup?bk5060" target="iucr_body"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/bk5060/bk5060sup3.pdf"><img src="/b/graphics/supplementarymaterialsborder.gif" border="0" alt="[Supplementary Material]" /></a><!-- placeholder for bk5060 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?bk5060&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 828-835&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107043327">doi:10.1107/S0108768107043327</a></font> ]
+</p><h3><h3>Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI<span class="inf"><sub>2</sub></span></h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Schwarzenbach%2C%20D%2E">D. Schwarzenbach</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Birkedal%2C%20H%2E">H. Birkedal</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Hostettler%2C%20M%2E">M. Hostettler</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Fischer%2C%20P%2E">P. Fischer</a></h3>
+    <p><b>Synopsis: </b>Thermal displacement parameters in red HgI<span class="inf"><sub>2</sub></span> measured by neutron powder diffraction are interpreted in terms of a phonon model and a mechanism for anharmonic contributions.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/bm5051/bm5051bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/bm5051/bm5051fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="bm5051"></a><a target="_parent" href="/b/issues/2007/06/00/bm5051/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/bm5051/bm5051.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?bm5051sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bm5051sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/bm5051/hklsup.html"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><!-- placeholder for bm5051 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?bm5051&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 836-842&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107050550">doi:10.1107/S0108768107050550</a></font> ]
+</p><h3><h3>Temperature dependence of the <span class="it"><i>A</i></span>V<span class="inf"><sub>3</sub></span>O<span class="inf"><sub>7</sub></span> (<span class="it"><i>A</i></span> = Ca, Sr) structure</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Prinz%2C%20S%2E">S. Prinz</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Sparta%2C%20K%2EM%2E">K. M. Sparta</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Roth%2C%20G%2E">G. Roth</a></h3>
+    <p><b>Synopsis: </b>The oxovanadates <span class="it"><i>A</i></span>V<span class="inf"><sub>3</sub></span>O<span class="inf"><sub>7</sub></span> (<span class="it"><i>A</i></span> = Ca, Sr) were synthesized and studied in the temperature ranges 297 down to 100&nbsp;K, and 315 down to 100&nbsp;K by means of single-crystal X-ray diffraction.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/bp5006/bp5006bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/bp5006/bp5006fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="bp5006"></a><a target="_parent" href="/b/issues/2007/06/00/bp5006/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/bp5006/bp5006.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?bp5006sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bp5006sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/bp5006/hklsup.html"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><!-- placeholder for bp5006 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?bp5006&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 843-849&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107051282">doi:10.1107/S0108768107051282</a></font> ]
+</p><h3><h3>Reticular merohedral twinning within the La<span class="inf"><sub>9</sub></span>Sb<span class="inf"><sub>5</sub></span>O<span class="inf"><sub>5</sub></span> structure family: structure of Pr<span class="inf"><sub>9</sub></span>Sb<span class="inf"><sub>5</sub></span>O<span class="inf"><sub>5</sub></span>, Sm<span class="inf"><sub>9</sub></span>Sb<span class="inf"><sub>5</sub></span>O<span class="inf"><sub>5</sub></span> and Dy<span class="inf"><sub>9</sub></span>Sb<span class="inf"><sub>5</sub></span>O<span class="inf"><sub>5</sub></span></h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Nuss%2C%20J%2E">J. Nuss</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Jansen%2C%20M%2E">M. Jansen</a></h3>
+    <p><b>Synopsis: </b>A single crystal of Pr<span class="inf"><sub>9</sub></span>Sb<span class="inf"><sub>5</sub></span>O<span class="inf"><sub>5</sub></span> and reticular merohedral twinned crystals of Sm<span class="inf"><sub>9</sub></span>Sb<span class="inf"><sub>5</sub></span>O<span class="inf"><sub>5</sub></span> and Dy<span class="inf"><sub>9</sub></span>Sb<span class="inf"><sub>5</sub></span>O<span class="inf"><sub>5</sub></span> have been studied by single-crystal X-ray diffraction.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/ws5055/ws5055bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/ws5055/ws5055fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="ws5055"></a><a target="_parent" href="/b/issues/2007/06/00/ws5055/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/ws5055/ws5055.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?ws5055sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?ws5055sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/ws5055/rtvsup.html"><img src="/b/graphics/powderdataborder.gif" border="0" alt="[Powder data files]" /></a><a href="/b/issues/2007/06/00/ws5055/stdsup.html"><img src="/b/graphics/supplementarymaterialsborder.gif" border="0" alt="[Supplementary Material]" /></a><!-- placeholder for ws5055 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?ws5055&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 850-861&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107035136">doi:10.1107/S0108768107035136</a></font> ]
+</p><h3><h3>Structure of calcium aluminate decahydrate (CaAl<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>4</sub></span>&middot;10D<span class="inf"><sub>2</sub></span>O) from neutron and X-ray powder diffraction data</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Christensen%2C%20A%2EN%2E">A. N. Christensen</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Lebech%2C%20B%2E">B. Lebech</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Sheptyakov%2C%20D%2E">D. Sheptyakov</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Hanson%2C%20J%2EC%2E">J. C. Hanson</a></h3>
+    <p><b>Synopsis: </b>The crystal structure of the high-alumina cement calcium aluminate hydrate is determined by means of neutron and X-ray powder diffraction on deuterated samples.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/bs5050/bs5050bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/bs5050/bs5050fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="bs5050"></a><a target="_parent" href="/b/issues/2007/06/00/bs5050/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/bs5050/bs5050.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?bs5050sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bs5050sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/bs5050/bs5050sup2.hkl"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><a href="/b/issues/2007/06/00/bs5050/bs5050sup3.pdf"><img src="/b/graphics/supplementarymaterialsborder.gif" border="0" alt="[Supplementary Material]" /></a><!-- placeholder for bs5050 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?bs5050&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 862-868&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107045880">doi:10.1107/S0108768107045880</a></font> ]
+</p><h3><h3>Experimental and theoretical characterization of the Zn-Zn bond in [Zn<span class="inf"><sub>2</sub></span>(<img alt="[eta]" border="0" src="/logos/entities/eta_rmgif.gif" /><span class="sup"><sup>5</sup></span>-C<span class="inf"><sub>5</sub></span>Me<span class="inf"><sub>5</sub></span>)<span class="inf"><sub>2</sub></span>]</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Van%20der%20Maelen%2C%20J%2EF%2E">J. F. Van der Maelen</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Guti%26eacute%3Brrez%2DPuebla%2C%20E%2E">E. Guti&eacute;rrez-Puebla</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Monge%2C%20%26Aacute%3B%2E">&Aacute;. Monge</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Garc%26iacute%3Ba%2DGranda%2C%20S%2E">S. Garc&iacute;a-Granda</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Resa%2C%20I%2E">I. Resa</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Carmona%2C%20E%2E">E. Carmona</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Fern%26aacute%3Bndez%2DD%26iacute%3Baz%2C%20M%2ET%2E">M. T. Fern&aacute;ndez-D&iacute;az</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=McIntyre%2C%20G%2EJ%2E">G. J. McIntyre</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Pattison%2C%20P%2E">P. Pattison</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Weber%2C%20H%2E%2DP%2E">H.-P. Weber</a></h3>
+    <p><b>Synopsis: </b>The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical <span class="it"><i>ab initio</i></span> calculations of the electron density at the molecular geometry obtained from neutron diffraction data provide a complete characterization of both its Zn-Zn and Zn-Cp<span class="sup"><sup>*</sup></span> bonds.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/bs5051/bs5051bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/bs5051/bs5051fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="bs5051"></a><a target="_parent" href="/b/issues/2007/06/00/bs5051/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/bs5051/bs5051.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="/b/issues/2007/06/00/bs5051/bs5051sup1.pdf"><img src="/b/graphics/supplementarymaterialsborder.gif" border="0" alt="[Supplementary Material]" /></a><!-- placeholder for bs5051 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?bs5051&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 869-878&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107050859">doi:10.1107/S0108768107050859</a></font> ]
+</p><h3><h3>Probabilistic model-based methodology for the conformational study of cyclic systems: application to copper complexes double-bridged by phosphate and related ligands</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Kessler%2C%20M%2E">M. Kessler</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=P%26eacute%3Brez%2C%20J%2E">J. P&eacute;rez</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Bueso%2C%20M%2EC%2E">M. C. Bueso</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=%20Garc%26iacute%3Ba%2C%20L%2E">L. Garc&iacute;a</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=P%26eacute%3Brez%2C%20E%2E">E. P&eacute;rez</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Serrano%2C%20J%2EL%2E">J. L. Serrano</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Carrascosa%2C%20R%2E">R. Carrascosa</a></h3>
+    <p><b>Synopsis: </b>A methodology for the conformational study of cyclic systems through the statistical analysis of torsion angles is presented. It relies on a combination of different methods based on a probabilistic model which takes into account the topological symmetry of the structures.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/bm5048/bm5048bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/bm5048/bm5048fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="bm5048"></a><a target="_parent" href="/b/issues/2007/06/00/bm5048/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/bm5048/bm5048.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?bm5048sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bm5048sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/bm5048/hklsup.html"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><!-- placeholder for bm5048 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?bm5048&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 879-895&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107036270">doi:10.1107/S0108768107036270</a></font> ]
+</p><h3><h3>Supramolecular structures in <span class="it"><i>N</i></span>-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wardell%2C%20S%2EM%2ES%2EV%2E">S. M. S. V. Wardell</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=de%20Souza%2C%20M%2EV%2EN%2E">M. V. N. de Souza</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Wardell%2C%20J%2EL%2E">J. L. Wardell</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Low%2C%20J%2EN%2E">J. N. Low</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Glidewell%2C%20C%2E">C. Glidewell</a></h3>
+    <p><b>Synopsis: </b>In <span class="it"><i>N</i></span>-isonicotinoyl arylaldehydehydrazones, the molecules may be linked into supramolecular structures in one, two or three dimensions by various combinations of hydrogen bonds, augmented by <img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /><img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" /><img alt="[pi]" border="0" src="/logos/entities/pi_rmgif.gif" /> stacking interactions. The hydrogen-bonded structures can range between one-, two- and three-dimensional within a series of isomers differing only in the location of a single, simple substituent such as F or OMe.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/av5090/av5090bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/av5090/av5090fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="av5090"></a><a target="_parent" href="/b/issues/2007/06/00/av5090/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/av5090/av5090.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?av5090sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?av5090sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/av5090/hklsup.html"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><!-- placeholder for av5090 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?av5090&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 896-902&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107037263">doi:10.1107/S0108768107037263</a></font> ]
+</p><h3><h3>Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Gajda%2C%20R%2E">R. Gajda</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Katrusiak%2C%20A%2E">A. Katrusiak</a></h3>
+    <p><b>Synopsis: </b>Pressure freezing of dichloroacetic acid yields a crystal structure with interesting multihalogen motifs.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/av5094/av5094bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/av5094/av5094fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="av5094"></a><a target="_parent" href="/b/issues/2007/06/00/av5094/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/av5094/av5094.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?av5094sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?av5094sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/av5094/hklsup.html"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><a href="/b/issues/2007/06/00/av5094/av5094sup6.pdf"><img src="/b/graphics/supplementarymaterialsborder.gif" border="0" alt="[Supplementary Material]" /></a><!-- placeholder for av5094 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?av5094&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 903-911&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107044618">doi:10.1107/S0108768107044618</a></font> ]
+</p><h3><h3>Isobaric and isochoric freezing of CH<span class="inf"><sub>2</sub></span>BrCl and isostructural relations between CH<span class="inf"><sub>2</sub></span>Cl<span class="inf"><sub>2</sub></span>, CH<span class="inf"><sub>2</sub></span>Br<span class="inf"><sub>2</sub></span> and CH<span class="inf"><sub>2</sub></span>BrCl</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Podsiadlo%2C%20M%2E">M. Podsiadlo</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Katrusiak%2C%20A%2E">A. Katrusiak</a></h3>
+    <p><b>Synopsis: </b>It has been shown on a simple compound, CH<span class="inf"><sub>2</sub></span>BrCl, that pressure-frozen crystals are dominated by one short contact in the crystal isostructural with the CH<span class="inf"><sub>2</sub></span>Cl<span class="inf"><sub>2</sub></span> crystal, space group <span class="it"><i>Pbcn</i></span>, whereas temperature freezing of CH<span class="inf"><sub>2</sub></span>BrCl leads to the crystal isostructural with CH<span class="inf"><sub>2</sub></span>Br<span class="inf"><sub>2</sub></span>, space group <span class="it"><i>C</i></span>2/<span class="it"><i>c</i></span>, with some of the intermolecular contacts electrostatically unfavourable. In both the CH<span class="inf"><sub>2</sub></span>BrCl forms the Cl and Br atoms are disordered.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/de5032/de5032bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/de5032/de5032fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="de5032"></a><a target="_parent" href="/b/issues/2007/06/00/de5032/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/de5032/de5032.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?de5032sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?de5032sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/de5032/hklsup.html"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><!-- placeholder for de5032 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?de5032&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 912-925&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107054699">doi:10.1107/S0108768107054699</a></font> ]
+</p><h3><h3>An unexpected co-crystal with a variable degree of order: 1:1 <span class="it"><i>rac</i></span>-1,2-cyclohexanediol/triphenylphosphine oxide</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Siegler%2C%20M%2EA%2E">M. A. Siegler</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Fu%2C%20Y%2E">Y. Fu</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Simpson%2C%20G%2EH%2E">G. H. Simpson</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=King%2C%20D%2EP%2E">D. P. King</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Parkin%2C%20S%2E">S. Parkin</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Brock%2C%20C%2EP%2E">C. P. Brock</a></h3>
+    <p><b>Synopsis: </b>A 1:1 co-crystal of <span class="it"><i>rac</i></span>-1,2-C<span class="inf"><sub>6</sub></span>H<span class="inf"><sub>10</sub></span>(OH)<span class="inf"><sub>2</sub></span> and (C<span class="inf"><sub>6</sub></span>H<span class="inf"><sub>5</sub></span>)<span class="inf"><sub>3</sub></span>PO has been found that is unusual because there are no strong interactions between the two different kinds of molecules, which are segregated into layers. The degree of ordering of enantiomers within and between the C<span class="inf"><sub>6</sub></span>H<span class="inf"><sub>12</sub></span>O<span class="inf"><sub>2</sub></span> layers seems to depend on the solvent from which the crystal is grown.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/av5092/av5092bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/av5092/av5092fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="av5092"></a><a target="_parent" href="/b/issues/2007/06/00/av5092/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/av5092/av5092.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?av5092sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?av5092sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/av5092/av5092sup2.rtv"><img src="/b/graphics/powderdataborder.gif" border="0" alt="[Powder data file]" /></a><!-- placeholder for av5092 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?av5092&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 926-932&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107050823">doi:10.1107/S0108768107050823</a></font> ]
+</p><h3><h3>Rietveld refinement of a wrong crystal structure</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Buchsbaum%2C%20C%2E">C. Buchsbaum</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Schmidt%2C%20M%2EU%2E">M. U. Schmidt</a></h3>
+    <p><b>Synopsis: </b>The Rietveld refinement of <img alt="[gamma]" border="0" src="/logos/entities/gamma_rmgif.gif" />-quinacridone (C<span class="inf"><sub>20</sub></span>H<span class="inf"><sub>12</sub></span>N<span class="inf"><sub>2</sub></span>O<span class="inf"><sub>2</sub></span>) with the crystal structure of <img alt="[beta]" border="0" src="/logos/entities/beta_rmgif.gif" />-quinacridone gives a smooth difference curve and a reasonable looking crystal structure; nevertheless, molecular conformation, packing and lattice parameters are definitively wrong. This example shows that a successful Rietveld refinement is not always final proof of the crystal structure.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
+
+<hr />
+<table class="tocs_entry_table"><tr><td class="tocs_entry_td" align="center" width="110"><a href="/b/issues/2007/06/00/bk5065/bk5065bdy.html"><img class="tocs_thumbnail" border="0" src="/b/issues/2007/06/00/bk5065/bk5065fig1_thumbnail.gif" alt="thumbnail of article figure" /></a></td><td class="tocs_entry_td"><div class="tocs_entry_div">
+    <p><a name="bk5065"></a><a target="_parent" href="/b/issues/2007/06/00/bk5065/index.html"><img border="0" alt="[HTML version]" src="/b/graphics/htmlborder.gif" /></a><a href="/b/issues/2007/06/00/bk5065/bk5065.pdf"><img border="0" alt="[PDF version]" src="/b/graphics/pdfborder.gif" /></a><!-- giflinks was here --><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5065sup1"><img src="/b/graphics/cifborder.gif" border="0" alt="[CIF]" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5065sup1&amp;Qmime=cif"><img src="/b/graphics/3dviewborder.gif" border="0" alt="[3d view]" /></a><a href="/b/issues/2007/06/00/bk5065/hklsup.html"><img src="/b/graphics/structurefactorsborder.gif" border="0" alt="[Structure Factors]" /></a><!-- placeholder for bk5065 relation links -->
+        &nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?bk5065&amp;buy=1"><img border="0" alt="[Buy article online]" src="/logos/buy.gif" /></a></p><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 933-940&nbsp;&nbsp;[ <font size="2"><a href="http://dx.doi.org/10.1107/S0108768107051336">doi:10.1107/S0108768107051336</a></font> ]
+</p><h3><h3>Monitoring structural transformations in crystals. 11. Yang photocyclizations - one type of reaction, but diversity of structural changes</h3>
+</h3>
+    <h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Turowska%2DTyrk%2C%20I%2E">I. Turowska-Tyrk</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Bakowicz%2C%20J%2E">J. Bakowicz</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Scheffer%2C%20J%2ER%2E">J. R. Scheffer</a></h3>
+    <p><b>Synopsis: </b>Variations in the cell constants, the product content in the crystal, the mutual orientation of directly reacting atoms, the orientation of molecules and changes in the hydrogen bonds brought about by an intramolecular photochemical reaction were monitored using X-ray diffraction. The studies provide detailed information about the course of the Yang photocyclization reactions in crystals.</p><p>Online 9 November 2007</p></div>
+</td></tr></table>
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+<h3>Acta Crystallographica Section B</h3><h1>Structural Science</h1><h3>Volume 63, Part 6 (December 2007)</h3><hr /><h2>research papers</h2><hr /><br /><div class="buttonlinks"><a href="http://journals.iucr.org/b/issues/2007/06/00/bk5060/index.html" target="_parent"><img src="http://journals.iucr.org/b//graphics/htmlborder.gif" alt="HTML version" align="top" border="0" /></a><a href="http://journals.iucr.org/b/issues/2007/06/00/bk5060/bk5060.pdf" ><img src="http://journals.iucr.org/b//graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5060" ><img src="http://journals.iucr.org/b//graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5060" ><img src="http://journals.iucr.org/b//graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendsup?cnor=bk5060&amp;type=supplementarymaterials" ><img src="http://journals.iucr.org/b//graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a>&nbsp;<a href="http://scripts.iucr.org/cgi-bin/paper?cnor=bk5060&amp;buy=yes"><img src="http://journals.iucr.org//../logos/buy.gif" alt="buy article online" align="top" border="0" /></a></div><div class="bibline"><p><i>Acta Cryst.</i> (2007). B<b>63</b>, 828-835&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S0108768107043327">doi:10.1107/S0108768107043327</a></font> ]</p></div>
+
+<h3>Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI<span class="inf"><sub>2</sub></span></h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Schwarzenbach, D.">D.  Schwarzenbach</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Birkedal, H.">H.  Birkedal</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Hostettler, M.">M.  Hostettler</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Fischer, P.">P.  Fischer</a></h3><p><b>Abstract:</b> The structure of, and anisotropic thermal motions in, the red semiconductor tetrahedral layer structure of HgI<span class="inf"><sub>2</sub></span> have been studied with neutron powder diffraction as a function of temperature from 10 to 293&nbsp;K. Average thermal displacement parameters <span class="it"><i>U</i></span><span class="inf"><sub>eq</sub></span> of the two atoms are comparable in size at 10&nbsp;K, but <span class="it"><i>U</i></span><span class="inf"><sub>eq</sub></span>(Hg) increases considerably faster with temperature than <span class="it"><i>U</i></span><span class="inf"><sub>eq</sub></span>(I), the Hg-I bond being highly non-rigid. The anisotropic displacement tensor <span class="b"><b><span class="it"><i>U</i></span></b></span>(I) is strongly anisotropic with one term about twice as large as the others, while <span class="b"><b><span class="it"><i>U</i></span></b></span>(Hg) is nearly isotropic. All displacement tensor elements, except <span class="it"><i>U</i></span><span class="inf"><sub>22</sub></span>(I), increase faster with temperature than harmonic quantum oscillator curves indicating a softening of the isolated-atom potentials at large amplitudes. A lattice dynamical model provides arguments that the anisotropic thermal motions of I are dominated by a soft mode with a wavevector at the [&frac12; &frac12; 0] boundary of the Brillouin zone consisting essentially of coupled librations of the HgI<span class="inf"><sub>4</sub></span> tetrahedra, and by translations of the entire layer. The large vibration amplitudes of Hg suggest weak Hg-I force constants compared with the I-I force constants, allowing Hg to move quite freely inside the tetrahedra. The libration mode induces dynamic deformations of the Hg-I bond with twice its frequency. This provides a mechanism for the anharmonicity and may explain the lightening of the color from red to orange upon cooling at <span class="it"><i>ca</i></span> 80&nbsp;K.</p><p><b>Keywords: <a href="http://scripts.iucr.org/cgi-bin/full_search?words=neutron%20diffraction&amp;Action=Search">neutron diffraction</a>; <a href="http://scripts.iucr.org/cgi-bin/full_search?words=thermal%20motions&amp;Action=Search">thermal motions</a>; <a href="http://scripts.iucr.org/cgi-bin/full_search?words=semiconductor%20tetrahedral%20layer%20structure&amp;Action=Search">semiconductor tetrahedral layer structure</a>; <a href="http://scripts.iucr.org/cgi-bin/full_search?words=displacement%20tensor&amp;Action=Search">displacement tensor</a>.</b></p><table align="center" width="90%" border="0" bgcolor="#FFFFFF" cellspacing="0"><tr><td colspan="2"><hr /></td></tr><tr><td width="50"><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5060sup1"><img src="http://journals.iucr.org//../logos/filetypeicons/ciflogo.gif" alt="cif" border="0" /></a></td><td width="400"><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5060sup1" ><img src="http://journals.iucr.org/b//graphics/displayborder.gif" alt="display" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5060sup1&amp;Qmime=cif" ><img src="http://journals.iucr.org/b//graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendsupfiles?bk5060&amp;file=bk5060sup1.cif&amp;mime=application/x-unknown"><img src="http://journals.iucr.org/b//graphics/downloadborder.gif" alt="download file" align="top" border="0" /></a><br /><p><b>Crystallographic Information File (CIF)</b>  (1709.9 kbytes)<br />[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S0108768107043327/bk5060sup1.cif">doi:10.1107/S0108768107043327/bk5060sup1.cif</a></font> ]<br />Contains datablocks hgi2_n_red, hgi2_n, hgi2_n30k, hgi2_n60k, hgi2_n100k, hgi2_n200k, hgi2_n293k</p></td></tr><tr><td colspan="2"><hr /></td></tr><tr><td width="50"><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5060sup2"><img src="http://journals.iucr.org//../logos/filetypeicons/ciflogo.gif" alt="cif" border="0" /></a></td><td width="400"><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5060sup2" ><img src="http://journals.iucr.org/b//graphics/displayborder.gif" alt="display" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?bk5060sup2&amp;Qmime=cif" ><img src="http://journals.iucr.org/b//graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendsupfiles?bk5060&amp;file=bk5060sup2.cif&amp;mime=application/x-unknown"><img src="http://journals.iucr.org/b//graphics/downloadborder.gif" alt="download file" align="top" border="0" /></a><br /><p><b>Crystallographic Information File (CIF)</b>  (7.6 kbytes)<br />[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S0108768107043327/bk5060sup2.cif">doi:10.1107/S0108768107043327/bk5060sup2.cif</a></font> ]<br />Contains datablock raidur9</p></td></tr><tr><td colspan="2"><hr /></td></tr><tr><td width="50"><a href="http://scripts.iucr.org/cgi-bin/sendsupfiles?bk5060&amp;file=bk5060sup3.pdf&amp;mime=application/pdf"><img src="http://journals.iucr.org//../logos/filetypeicons/pdflogo.gif" alt="pdf" border="0" /></a></td><td width="400"><a href="http://scripts.iucr.org/cgi-bin/sendsupfiles?bk5060&amp;file=bk5060sup3.pdf&amp;mime=application/pdf"><img src="http://journals.iucr.org/b//graphics/displayborder.gif" alt="display file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendsupfiles?bk5060&amp;file=bk5060sup3.pdf&amp;mime=application/x-unknown"><img src="http://journals.iucr.org/b//graphics/downloadborder.gif" alt="download file" align="top" border="0" /></a><br /><p><b>Portable Document Format (PDF) file </b>  (515.7 kbytes)<br />[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S0108768107043327/bk5060sup3.pdf">doi:10.1107/S0108768107043327/bk5060sup3.pdf</a></font> ]<br />Supplementary material</p></td></tr><tr><td colspan="2"><hr /></td></tr></table><b>Notes:</b><p>To open or display or play some files, you may need to set your browser up to use the appropriate software. 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