(International Tables for Crystallography) Classification and use of powder diffraction data

<!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> <script src="https://journals.iucr.org/javascript/analytics.js" type="text/javascript"></script> <base href="https://it.iucr.org/" /> <link rel="SHORTCUT ICON" href="https://journals.iucr.org/favicon.ico" /> <link href="https://it.iucr.org/styles/css/itmain.css" rel="stylesheet" type="text/css" />  <title>(International Tables for Crystallography) Classification and use of powder diffraction data</title> <meta http-equiv="content-language" content="en-gb"/> <meta name="viewport" content="width=device-width, initial-scale=1.0"/> <meta http-equiv="content-type" content="text/html; charset=UTF-8"/> <meta http-equiv="imagetoolbar" content="no"/> <meta name="MSSmartTagsPreventParsing" content="true"/> <link rel="schema.DC" href="http://purl.org/DC/elements/1.0/"/> <link rel="schema.DCTERMS" href="http://purl.org/dc/terms/"/> <link rel="canonical" href="https://it.iucr.org/"/> <meta name="DC.contributor" content=""/> <meta name="DC.coverage" content=""/> <meta name="DC.relation" content=""/> <meta name="DC.date" content="2006"/> <meta name="DC.copyright" content="Copyright (c) 2006 International Union of Crystallography"/> <meta name="keywords" lang="en" content="chemistry; categories; data collection; data sets; powder Crystallographic Information File; experimental measurements; image plates; position-sensitive detectors; instrumentation; intensity measurements; pdCIF dictionary; powder diffraction; sample characterization; structural models; structure analysis; metadata; Rietveld refinement; phase identification"/> <meta name="copyright" content="Copyright (c) 2006 International Union of Crystallography"/> <meta name="DC.source" content="urn:isbn:978-1-4020-3138-0"/> <meta name="DC.rights" content="Copyright (c) 2006 International Union of Crystallography"/> <meta name="DC.publisher" content="International Union of Crystallography"/> <meta name="DC.publisher.address" content="med@iucr.org"/> <meta name="DC.language" content="en"/> <meta name="DC.format" content="text/html"/> <meta name="DC.type" content="text"/> <meta name="DC.link" content="https://it.iucr.org"/> <meta name="DC.identifier" content="https://doi.org/:10.1107/97809553602060000735"/> <meta name="DC.description" content="Powder diffraction creates new demands for versatility in CIF. Unlike single-crystal experiments, where raw data can be automatically reduced to an instrument-independent form (structure factors), powder-diffraction data will always be instrument dependent, and there is a wide array of instrumentation: (i) X-ray: conventional, synchrotron, energy-dispersive; (ii) neutron: CW, TOF; (iii) and detection: single, multiple, linear position-sensitive, area, film. pdCIF has other special needs: (i) multiple crystallographic phases may be present (requires inter-block links); (ii) multiple sets of data may be used for a single model (inter-block links); (iii) and calibration data may appear in other CIFs (inter-file links). Since powder diffraction may be used for noncrystallographic purposes, such as phase identification, the data themselves may be the result. For classification purposes, the pdCIF dictionary is divided in sections. Few pdCIFs will have entries defined for all sections. The use of each section and the component data items is presented on a section-by-section basis, describing: the experimental configuration; sample preparation, characterization and mounting details; references to calibration information; the experimental (raw) diffraction data set; the processed diffraction data set; calculated diffractogram; peak table; reflection assignments and intensities; and derived structural results. The use of the different data items is shown through examples."/> <meta name="description" content="Classification and use of powder diffraction data"/> <meta name="DCTERMS.abstract" content="Powder diffraction creates new demands for versatility in CIF. Unlike single-crystal experiments, where raw data can be automatically reduced to an instrument-independent form (structure factors), powder-diffraction data will always be instrument dependent, and there is a wide array of instrumentation: (i) X-ray: conventional, synchrotron, energy-dispersive; (ii) neutron: CW, TOF; (iii) and detection: single, multiple, linear position-sensitive, area, film. pdCIF has other special needs: (i) multiple crystallographic phases may be present (requires inter-block links); (ii) multiple sets of data may be used for a single model (inter-block links); (iii) and calibration data may appear in other CIFs (inter-file links). Since powder diffraction may be used for noncrystallographic purposes, such as phase identification, the data themselves may be the result. For classification purposes, the pdCIF dictionary is divided in sections. Few pdCIFs will have entries defined for all sections. The use of each section and the component data items is presented on a section-by-section basis, describing: the experimental configuration; sample preparation, characterization and mounting details; references to calibration information; the experimental (raw) diffraction data set; the processed diffraction data set; calculated diffractogram; peak table; reflection assignments and intensities; and derived structural results. The use of the different data items is shown through examples."/> <meta name="DC.title" content="Classification and use of powder diffraction data"/> <meta name="DC.subject" content="chemistry; categories; data collection; data sets; powder Crystallographic Information File; experimental measurements; image plates; position-sensitive detectors; instrumentation; intensity measurements; pdCIF dictionary; powder diffraction; sample characterization; structural models; structure analysis; metadata; Rietveld refinement; phase identification"/> <meta name="DC.creator" content="Toby, B. H."/> <meta name="IUCr.fpage" content="117"/> <meta name="IUCr.lpage" content="130"/> <meta name="IUCr.series.title" content="International Tables for Crystallography"/> <meta name="IUCr.volume.title" content="International Tables for Crystallography Volume G"/> <meta name="IUCr.volume.subtitle" content="Definition and exchange of crystallographic data"/> <meta name="IUCr.isbn" content="978-1-4020-3138-0"/> <meta name="IUCr.doi" content="10.1107/97809553602060000735"/> <meta name="IUCr.volume" content="G"/> <meta name="IUCr.partid" content="gapart3"/> <meta name="IUCr.partno" content="3"/> <meta name="IUCr.chid" content="Gach3o3"/> <meta name="IUCr.volid" content="Ga"/> <meta name="IUCr.ch.title" content="Classification and use of powder diffraction data"/> <meta name="IUCr.vol.revision" content="a"/> <meta name="IUCr.ch.revision" content="v0001"/> <meta name="IUCr.ch.num" content="3.3"/> <meta name="IUCr.ch.numo" content="3o3"/> <meta name="IUCr.cpyyear" content="2006"/>  <meta name="citation_volume" content="G"/> <meta name="citation_doi" content="10.1107/97809553602060000735"/> <meta name="citation_publisher" content="International Union of Crystallography"/> <meta name="citation_language" content="en"/> <meta name="citation_firstpage" content="117"/> <meta name="citation_lastpage" content="130"/> <meta name="citation_abstract_html_url" content="http://xrpp.iucr.org/cgi-bin/itr?url_ver=Z39.88-2003&rft_dat=what%3Dchapter%26volid%3DGa%26chnumo%3D3o3%26chvers%3Dv0001"/> <meta name="citation_author" content="Toby, B. H."/> <meta name="citation_title" content="Classification and use of powder diffraction data"/> <meta name="citation_keywords" content="chemistry; categories; data collection; data sets; powder Crystallographic Information File; experimental measurements; image plates; position-sensitive detectors; instrumentation; intensity measurements; pdCIF dictionary; powder diffraction; sample characterization; structural models; structure analysis; metadata; Rietveld refinement; phase identification"/> <meta name="citation_pdf_url" content="https://it.iucr.org/Ga/ch3o3v0001/ch3o3.pdf"/> <meta name="citation_fulltext_url" content="https://it.iucr.org/Ga/ch3o3v0001/"/> <meta name="citation_publication_date" content="2006"/>  <link rel="stylesheet" type="text/css" href="/styles/css/normalize.css"/> <link rel="stylesheet" type="text/css" href="/styles/css/itmain.css" media="screen"/>  <link rel="SHORTCUT ICON" href="/favicon.ico"/> <script language="JavaScript" type="text/javascript" src="/scripts/subwindow.js">聽</script> <script type="text/javascript" language="JavaScript">  </script> </head> <body><div id="content"> <div id="header"> <div id="headergreen"> <div id="navigation1"> <table summary="navigation links level1" width="100%"> <tbody> <tr> <td align="left"> <div id="navbar1"> | <a href="/">home</a> | <a href="/resources/">resources</a> | <a href="/services/purchase/">purchase</a> | <a href="/services/contactus/">contact us</a> | <a href="/services/help/">help</a> | </div> </td> <td align="right"> <div id="navbar2"> <span id="navbar2text">RELATED SITES: </span> <span class="sansserif"><a href="https://www.iucr.org/" title="IUCr">IUCr</a> | <a href="https://journals.iucr.org/" title="Crystallography Journals Online">IUCr Journals</a></span> </div> </td> </tr> </tbody> </table> </div> <div id="masthead"> <table summary="masthead" width="100%"> <tbody> <tr> <td id="mastheadleft"> <a class="nodecoration" href="/services/purchase/">INTERNATIONAL TABLES   Purchase</a> </td> <td align="right" id="mastheadright" width="20%"> </td> </tr> </tbody> </table> </div> <div id="navigation2"> <form action="/cgi-bin/itsearch" class="srchform" enctype="application/x-www-form-urlencoded" id="search" method="get" name="search"> <table summary="navigation links level2" width="100%"> <tbody> <tr> <td align="left"> <div id="navbar3"> | <a href="/A/" title="">A</a> | <a href="/A1/" title="">A1</a> | <a href="/B/" title="">B</a> | <a href="/C/" title="">C</a> | <a href="/D/" title="">D</a> | <a href="/E/" title="">E</a> | <a href="/F/" title="">F</a> | <a href="/G/" title="" >G</a> | <a href="/H/" title="">H</a> | <a href="/I/" title="">I</a> | </div> </td> <td align="right"> <span id="searchinput"> <label for="searchfield"></label> <input alt="Search input field" id="searchfield" maxlength="200" name="query" size="30" type="text" value="" /> <input class="button" name="submit" type="submit" value="search" /> <input class="button" name="usehighlight" type="hidden" value="1" /> </span> </td> </tr> </tbody> </table> </form> </div> </div> <div id="navigation3"> <table summary="navigation links level3" width="100%"> <tbody> <tr> <td class="breadcrumb"> <a href="/"> Home </a> <a href="/services/purchase/"> > Purchase</a> </td> <td class="whereto"> </td> </tr> </tbody> </table> </div> </div> <div id="content_main"> <h2 class="ittitle">International Tables for Crystallography</h2> <h2 class="ittitle">Access to online content requires a licence<br /> </h2> <br />  <div class="enun"><table > <tbody> <tr> <td><a class="mainlink" href="/Ga/ch3o3v0001/">Classification and use of powder diffraction data</a><br/><span class="search_authors"><span class="author"><a class="sublink" href="/cgi-bin/itsearch?&amp;submit=search&amp;query=DC%2Ecreator%3D%22B%2E%22%20AND%20DC%2Ecreator%3D%22H%2E%22%20AND%20DC%2Ecreator%3D%22Toby%22">B. H. Toby.</a></span></span> <span class="seriestitle">International Tables for Crystallography</span> (2006). Vol. G, ch. 3.3, pp. 117-130 <span class="doi"> [ <a class="linkclass" href="http://dx.doi.org/10.1107/97809553602060000735" title="doi link">doi:10.1107/97809553602060000735</a> ]</span><br/><br/><span style="font-weight: bold;">Abstract</span><div id="abs"><p>Powder diffraction creates new demands for versatility in CIF. Unlike single-crystal experiments, where raw data can be automatically reduced to an instrument-independent form (structure factors), powder-diffraction data will always be instrument dependent, and there is a wide array of instrumentation: (i) X-ray: conventional, synchrotron, energy-dispersive; (ii) neutron: CW, TOF; (iii) and detection: single, multiple, linear position-sensitive, area, film. pdCIF has other special needs: (i) multiple crystallographic phases may be present (requires inter-block links); (ii) multiple sets of data may be used for a single model (inter-block links); (iii) and calibration data may appear in other CIFs (inter-file links). Since powder diffraction may be used for noncrystallographic purposes, such as phase identification, the data themselves may be the result. For classification purposes, the pdCIF dictionary is divided in sections. Few pdCIFs will have entries defined for all sections. The use of each section and the component data items is presented on a section-by-section basis, describing: the experimental configuration; sample preparation, characterization and mounting details; references to calibration information; the experimental (raw) diffraction data set; the processed diffraction data set; calculated diffractogram; peak table; reflection assignments and intensities; and derived structural results. 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(International Tables for Crystallography) Classification and use of powder diffraction data