File: CODDictionary.xml

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<?xml version="1.0" encoding="UTF-8"?>
<!--
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<Database name="cod">
    <SVNRevision>$Revision: 5075 $</SVNRevision>
    <SVNDate>$Date: 2017-03-16 17:23:26 +0200 (Kt, 16 kov. 2017) $</SVNDate>
    <SVNAuthor>$Author: antanas $</SVNAuthor>
    <SVNURL>
      $URL: svn://www.crystallography.net/cod-tools/tags/v2.3/doc/CODDictionary.xml $
    </SVNURL>
    <SVNId>
      $Id: CODDictionary.xml 5075 2017-03-16 15:23:26Z antanas $
    </SVNId>
    <Description>
        Stores various information extracted or calculated from the COD CIF files.
        Each COD CIF file is represented by a single entry.
    </Description>
    <Field name="file">
        <Definition>The file parameter is the primary key, i.e. the unique number, defining a crystal saved in the COD database.</Definition>
        <SQLDataType>mediumint(7) unsigned</SQLDataType>
    </Field>
    <Field name="a">
        <Definition>The lattice parameter a of the crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_length_a</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html</IUCrDescriptionUrl>
        <SQLDataType>double unsigned</SQLDataType>
    </Field>
    <Field name="siga">
        <Definition>The standard deviation of the lattice parameter a of the crystal structure.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="b">
        <Definition>The lattice parameter b of the crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_length_b</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html</IUCrDescriptionUrl>
        <SQLDataType>double unsigned</SQLDataType>
    </Field>
    <Field name="sigb">
        <Definition>The standard deviation of the lattice parameter b of the crystal structure.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="c">
        <Definition>The lattice parameter c of the crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_length_c</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_length_.html</IUCrDescriptionUrl>
        <SQLDataType>double unsigned</SQLDataType>
    </Field>
    <Field name="sigc">
        <Definition>The standard deviation of the lattice parameter c of the crystal structure.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="alpha">
        <Definition>The lattice parameter alpha of the crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_length_alpha</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="sigalpha">
        <Definition>The standard deviation of the lattice parameter alpha of the crystal structure.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="beta">
        <Definition>The lattice parameter beta of the crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_length_beta</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="sigbeta">
        <Definition>The standard deviation of the lattice parameter beta of the crystal structure.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="gamma">
        <Definition>The lattice parameter gamma of the crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_length_gamma</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_angle_.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="siggamma">
        <Definition>The standard deviation of the lattice parameter gamma of the crystal structure.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="vol">
        <Definition>The volume of the crystal structure (calculated by 'cod-tools' from the cell constants).</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="sigvol">
        <Definition>The standard deviation of the volume of the crystal structure.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="celltemp">
        <Definition>
          The temperature in Kelvins at which the unit cell parameters
          were measured (not the temperature of synthesis).
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_measurement_temperature</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_measurement_temperature.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="sigcelltemp">
        <Definition>The standard deviation of the temperature at which the crystal structure was determined.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="diffrtemp">
        <Definition>The mean temperature in Kelvins at which the diffraction intensities were measured.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_diffrn_ambient_temperature</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_ambient_temperature.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="sigdiffrtemp">
        <Definition>The standard deviation of the 'diffrtemp' value</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="cellpressure">
        <Definition>
          The pressure in kilopascals at which the unit cell
          parameters were measured.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_measurement_pressure</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_measurement_pressure.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="sigcellpressure">
        <Definition>The standard deviation of the 'cellpressure' value.</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="diffrpressure">
        <Definition>
          The mean hydrostatic pressure in kilopascals at which the
          intensities were measured.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_diffrn_ambient_pressure</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_ambient_pressure.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="sigdiffrpressure">
        <Definition>The standard deviation of the 'diffrpressure' value</Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="thermalhist">
        <Definition>The thermal history of the crystal (human-readable informal description).</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_exptl_crystal_thermal_history</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iexptl_crystal_thermal_history.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(255)</SQLDataType>
    </Field>
    <Field name="pressurehist">
        <Definition>The pressure history of the crystal (human-readable informal description).</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_exptl_crystal_pressure_history</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iexptl_crystal_pressure_history.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(255)</SQLDataType>
    </Field>
    <Field name="compoundsource">
        <Definition>
          The description of the source of the compound (or a parent
          molecule). Includes the place of discovery (for minerals) or
          the actual source (for natural products).
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_chemical_compound_source</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ichemical_compound_source.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(255)</SQLDataType>
    </Field>
    <Field name="nel">
        <Definition>The number of distinct chemical elements in the crystal.</Definition>
        <SQLDataType>varchar(4)</SQLDataType>
    </Field>
    <Field name="sg">
        <Definition>Space group symbol, Hermann-Mauguin or superspace group symbol</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_space_group_name_H-M_alt</IUCrCIFTag>
          <IUCrCIFTag>_space_group.name_H-M_full</IUCrCIFTag>
          <IUCrCIFTag>_symmetry_space_group_name_H-M</IUCrCIFTag>
          <IUCrCIFTag>_space_group_ssg_name</IUCrCIFTag>
          <IUCrCIFTag>_space_group_ssg_name_IT</IUCrCIFTag>
          <IUCrCIFTag>_space_group_ssg_name_WJJ</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_H-M_alt.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/2/cif_sym.dic/Ispace_group.name_H-M_full.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Isymmetry_space_group_name_H-M.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_ms.dic/Ispace_group_ssg_name.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_ms.dic/Ispace_group_ssg_name_IT.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_ms.dic/Ispace_group_ssg_name_WJJ.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(32)</SQLDataType>
    </Field>
    <Field name="sgHall">
        <Definition>Space group symbol as described by Hall.</Definition>
        <References>
          <Reference>
            Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum
            (1981), A37, 921.
          </Reference>
          <Reference>
            International Tables for Crystallography,
            Vol. B (2001), Chapter 1.4, Appendix 1.4.2
          </Reference>
        </References>
        <IUCrCIFTags>
          <IUCrCIFTag>_space_group_name_Hall</IUCrCIFTag>
          <IUCrCIFTag>_symmetry_space_group_name_Hall</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_name_Hall.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Isymmetry_space_group_name_Hall.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(64)</SQLDataType>
    </Field>
    <Field name="commonname">
        <Definition>Trivial name by which the compound in the crystal is commonly known.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_chemical_name_common</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ichemical_name_common.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(1024)</SQLDataType>
    </Field>
    <Field name="chemname">
        <Definition>IUPAC or Chemical Abstracts full name of the compound.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_chemical_name_systematic</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ichemical_name_systematic.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(2048)</SQLDataType>
    </Field>
    <Field name="mineral">
        <Definition>
          Mineral name accepted by the International Mineralogical
          Association.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_chemical_name_mineral</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ichemical_name_mineral.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(255)</SQLDataType>
    </Field>
    <Field name="formula">
        <Definition>The summary (brutto) chemical formula that describes the crystal composition, given by the authors.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_chemical_formula_sum</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ichemical_formula_sum.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(255)</SQLDataType>
    </Field>
    <Field name="calcformula">
        <Definition>
          The summary (brutto) formula calculated from the crystal
          data by the 'cod-tools' package. Ideally, should be the same
          value as in 'formula'.
        </Definition>
        <SQLDataType>varchar(255)</SQLDataType>
    </Field>
    <Field name="cellformula">
        <Definition>
          The summary (brutto) formula of the whole unit cell calculated from
          the crystal data by the 'cod-tools' package. The number of atoms
          for each element in the 'cellformula' is 'Z' times higher than the
          number of atoms for the same element in the 'calcformula'.
        </Definition>
        <SQLDataType>varchar(255)</SQLDataType>
    </Field>
    <Field name="Z">
        <Definition>
          The number of the formula units in the unit cell.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_cell_formula_units_Z</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Icell_formula_units_Z.html</IUCrDescriptionUrl>
        <SQLDataType>smallint(5) unsigned</SQLDataType>
    </Field>
    <Field name="Zprime">
        <Definition>
          The number of the formula units in the unit cell ('Z') divided by
          the number of independent general positions.
        </Definition>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="acce_code">
        <Definition>
          Acta Crystallographica Coeditor Code. Uniquely identifies a
          publication by IUCr journals and can be used to construct
          URL of the paper "landing page".
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_journal_coeditor_code</IUCrCIFTag>
          <IUCrCIFTag>_journal.coeditor_code</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ijournal_.html</IUCrDescriptionUrl>
        <SQLDataType>char(6)</SQLDataType>
    </Field>
    <Field name="authors">
        <Definition>
          The authors that published the paper describing the crystal
          structure deposited in the COD database, or the authors of
          the personal communication to COD.

          NB.: The name syntax uses the BibTeX convention, which is
          slightly different from the IUCr convention described under
          the IUCrDescriptionUrl.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_publ_author_name</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ipubl_author_name.html</IUCrDescriptionUrl>
        <SQLDataType>text</SQLDataType>
    </Field>
    <Field name="title">
        <Definition>The title of the scientific paper where the crystal structure was published.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_publ_section_title</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ipubl_section_.html</IUCrDescriptionUrl>
        <SQLDataType>text</SQLDataType>
    </Field>
    <Field name="journal">
        <Definition>
          The name of the journal in which the scientific paper
          describing the crystal structure was published.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_journal_name_full</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ijournal_.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(255)</SQLDataType>
    </Field>
    <Field name="year">
        <Definition>The year of publication of this crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_journal_year</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ijournal_.html</IUCrDescriptionUrl>
        <SQLDataType>smallint(4) unsigned</SQLDataType>
    </Field>
    <Field name="volume">
        <Definition>The volume of the journal where the scientific paper describing the crystal structure was published.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_journal_volume</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ijournal_.html</IUCrDescriptionUrl>
        <SQLDataType>smallint(5) unsigned</SQLDataType>
    </Field>
    <Field name="issue">
        <Definition>The issue of the journal where the scientific paper describing the crystal structure was published.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_journal_issue</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ijournal_.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(10)</SQLDataType>
    </Field>
    <Field name="firstpage">
        <Definition>The first page of the scientific paper where the crystal structure was published.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_journal_page_first</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ijournal_.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(20)</SQLDataType>
    </Field>
    <Field name="lastpage">
        <Definition>The last page of the scientific paper where the crystal structure was published.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_journal_page_last</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ijournal_.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(20)</SQLDataType>
    </Field>
    <Field name="doi">
        <Definition>The DOI that links to the online paper where the crystal was published.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_journal_paper_doi</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ijournal_.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(127)</SQLDataType>
    </Field>
    <Field name="method">
        <Definition>The method that was used to determine the crystal structure.</Definition>
        <DetailedDescription>
          A set of heuristics is used to determine what method (or
          class of methods) was used to determine the structure. A use
          of powder diffraction dictionary (data names starting with
          _pd_) is indicative of powder diffraction. A specified
          number of single crystals is indicative of single crystal
          diffraction. This is often not given, but most of the
          structures with unspecified method are solved by single
          crystal diffraction methods...

          Future values may include DFT (Density Functional Theory),
          Theoretical prediction, or an indication of combined
          methods. Stay tuned ;).
        </DetailedDescription>
        <SVNInfo>
          Name: CIF2COD.pm
          URL: svn://cod.ibt.lt/cod-tools/trunk/CIFData/CIF2COD.pm
          Repository Root: svn://cod.ibt.lt/cod-tools
          Repository UUID: 04be6746-3802-0410-999d-98508da1e98c
          Revision: 2394
          Node Kind: file
          Schedule: normal
          Last Changed Author: andrius
          Last Changed Rev: 2350
          Last Changed Date: 2013-11-05 12:05:27 +0200 (Tue, 05 Nov 2013)
          Text Last Updated: 2013-11-13 16:22:27 +0200 (Wed, 13 Nov 2013)
          Checksum: 532f4f7d32818e6c4ae084df046e1dab
        </SVNInfo>
        <Code>
            sub get_experimental_method
            {
                my ($values) = @_;
                my @powder_tags = grep /^_pd_/, @CIFDictTags::tag_list;
            
                for my $tag (@powder_tags) {
                    if( exists $values->{$tag} ) {
                        return "powder diffraction";
                    }
                }
            
                for my $tag (qw(_exptl_crystals_number _exptl.crystals_number)) {
                    if( exists $values->{$tag} ) {
                        return "single crystal";
                    }
                }
            
                return undef;
            }
        </Code>
        <SQLDataType>enum('single crystal','powder diffraction','theoretical')</SQLDataType>
    </Field>
    <Field name="radiation">
        <Definition>The type of radiation that was used to determine the crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_diffrn_radiation_probe</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_radiation_probe.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(32)</SQLDataType>
    </Field> 
    <Field name="wavelength">
        <Definition>The wavelength in Ångstrøms that was used to determine the crystal structure.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_diffrn_radiation_wavelength</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_radiation_wavelength.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="radType">
        <Definition>
          The type of the radiation used to determine the structure of
          the crystal. This is used to give a more detailed
          description than _diffrn_radiation_probe and is typically a
          description of the X-ray wavelength in Siegbahn notation.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_diffrn_radiation_type</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_radiation_type.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(80)</SQLDataType>
    </Field>
    <Field name="radSymbol">
        <Definition>The IUPAC symbol for the X-ray wavelength for the probe radiation.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_diffrn_radiation_xray_symbol</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idiffrn_radiation_xray_symbol.html</IUCrDescriptionUrl>
        <SQLDataType>varchar(20)</SQLDataType>
    </Field>
    <Field name="Rall">
        <Definition>
          Residual factor for all reflections satisfying the
          resolution limits established by _refine_ls_d_res_high and
          _refine_ls_d_res_low.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_R_factor_all</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_R_factor_all.html</IUCrDescriptionUrl>
        <SVNInfo>
          Name: CIF2COD.pm
          URL: svn://cod.ibt.lt/cod-tools/trunk/CIFData/CIF2COD.pm
          Repository Root: svn://cod.ibt.lt/cod-tools
          Repository UUID: 04be6746-3802-0410-999d-98508da1e98c
          Revision: 2394
          Node Kind: file
          Schedule: normal
          Last Changed Author: andrius
          Last Changed Rev: 2350
          Last Changed Date: 2013-11-05 12:05:27 +0200 (Tue, 05 Nov 2013)
          Text Last Updated: 2013-11-13 16:22:27 +0200 (Wed, 13 Nov 2013)
          Checksum: 532f4f7d32818e6c4ae084df046e1dab
        </SVNInfo>
        <Code>
          for my $r_factor_tag (qw(
              _refine_ls_R_factor_all
              _refine_ls_R_factor_gt
              _refine_ls_R_factor_obs
              _refine_ls_R_factor_ref
              _refine_ls_R_Fsqd_factor
              _refine_ls_R_I_factor
              _refine_ls_wR_factor_all
              _refine_ls_wR_factor_gt
              _refine_ls_wR_factor_obs
              _refine_ls_wR_factor_ref
              _refine_ls_goodness_of_fit_all
              _refine_ls_goodness_of_fit_ref
              _refine_ls_goodness_of_fit_gt
              _refine_ls_goodness_of_fit_obs )) {
              my $data_key = $r_factor_tag;
              $data_key =~ s/^_refine_ls_//;
              $data_key =~ s/_factor//;
              $data_key =~ s/goodness_of_fit/gof/;
              $data_key =~ s/_//g;
              $data_key = "Robs" if $data_key eq "Rgt";
              $data_key = "wRobs" if $data_key eq "wRgt";
              $data_key = "gofobs" if $data_key eq "gofref";
              if( !defined $data{$data_key} ) {
                  $data{$data_key} =
                      get_num_or_undef( $values, lc($r_factor_tag), 0 );
              }
          }
        </Code>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="Robs">
        <Definition>
          Residual factor for the reflections (with number given by
          _reflns_number_gt) judged significantly intense
          (i.e. satisfying the threshold specified by
          _reflns_threshold_expression) and included in the
          refinement. The reflections also satisfy the resolution
          limits established by _refine_ls_d_res_high and
          _refine_ls_d_res_low. This is the conventional R factor.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_R_factor_obs</IUCrCIFTag>
          <IUCrCIFTag>_refine_ls_R_factor_gt</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_R_factor_obs.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_R_factor_gt.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="Rref">
        <Definition>
          This data value is not described in official IUCr
          dictionaries, but many CIF files use it. Should be roughly
          equivalent to Robs.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_R_factor_ref</IUCrCIFTag>
        </IUCrCIFTags>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="wRall">
        <Definition>Weighted residual factors for all reflections.</Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_wR_factor_all</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_wR_factor_all.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="wRobs">
        <Definition>
          Weighted residual factors for significantly intense
          reflections (satisfying _reflns_threshold_expression)
          included in the refinement.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_wR_factor_gt</IUCrCIFTag>
          <IUCrCIFTag>_refine_ls_wR_factor_obs</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_wR_factor_gt.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_wR_factor_obs.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="wRref">
        <Definition>
          Weighted residual factors for all reflections included in
          the refinement.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_wR_factor_ref</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_wR_factor_ref.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="RFsqd">
        <Definition>
          Residual factor R(Fsqd), calculated on the squared
          amplitudes of the observed and calculated structure factors,
          for significantly intense reflections (satisfying
          _reflns_threshold_expression) and included in the
          refinement.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_R_Fsqd_factor</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_R_Fsqd_factor.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="RI">
        <Definition>
          Residual factor R(I) for significantly intense reflections
          (satisfying _reflns_threshold_expression) and included in
          the refinement.

          This is most often calculated in Rietveld refinements
          against powder data, where it is referred to as R~B~ or
          R~Bragg~.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_R_I_factor</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_R_I_factor.html</IUCrDescriptionUrl>
        <SQLDataType>float unsigned</SQLDataType>
    </Field>
    <Field name="gofall">
        <Definition>
          The least-squares goodness-of-fit parameter S for all
          reflections after the final cycle of refinement.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_goodness_of_fit_all</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_goodness_of_fit_all.html</IUCrDescriptionUrl>
        <SQLDataType>float</SQLDataType>
    </Field>
    <Field name="gofobs">
        <Definition>
          The least-squares goodness-of-fit parameter S for
          significantly intense reflections (see
          _reflns_threshold_expression) after the final cycle of
          refinement.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_goodness_of_fit_gt</IUCrCIFTag>
          <IUCrCIFTag>_refine_ls_goodness_of_fit_obs</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_goodness_of_fit_gt.html</IUCrDescriptionUrl>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_goodness_of_fit_obs.html</IUCrDescriptionUrl>
        <SQLDataType>float</SQLDataType>
    </Field>
    <Field name="gofref">
        <Definition>
          The least-squares goodness-of-fit parameter S for all
          reflections included in the refinement after the final cycle
          of refinement.
        </Definition>
        <IUCrCIFTags>
          <IUCrCIFTag>_refine_ls_goodness_of_fit_ref</IUCrCIFTag>
        </IUCrCIFTags>
        <IUCrDescriptionUrl>http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Irefine_ls_goodness_of_fit_ref.html</IUCrDescriptionUrl>
        <SQLDataType>float</SQLDataType>
    </Field>
    <Field name="duplicateof">
        <Definition>
          Specifies that the COD entry containing this data item is
          considered to be a duplicate of another entry. The COD
          number of this other entry, which is considered to be
          "primary" entry for the structure, is specified as a value
          of this column.
        </Definition>
        <CODCIFTags>
          <CODCIFTag>_cod_duplicate_entry</CODCIFTag>
        </CODCIFTags>
        <CODDescriptionUrl>http://www.crystallography.net/cif/dictionaries/cif_cod.dic</CODDescriptionUrl>
        <SQLDataType>mediumint(7) unsigned</SQLDataType>
    </Field>
    <Field name="optimal">
        <Definition>
          Contains a COD database code for the COD entry that contains
          optimally solved structure for the crystal or compound
          under consideration. This optimal structure should be used
          for all inferences; the current suboptimal structure is
          provided for illustration purposes only.
        </Definition>
        <CODCIFTags>
          <CODCIFTag>_cod_related_optimal_struct</CODCIFTag>
        </CODCIFTags>
        <CODDescriptionUrl>http://www.crystallography.net/cif/dictionaries/cif_cod.dic</CODDescriptionUrl>
        <SQLDataType>mediumint(7) unsigned</SQLDataType>
    </Field>
    <Field name="status">
        <Definition>
          Describes the severity of errors if such are detected in COD
          entries.

          Currently, permitted values are: NULL, 'none', 'warnings',
          'errors', 'retracted'.
        </Definition>
        <CODCIFTags>
          <CODCIFTag>_cod_error_flag</CODCIFTag>
        </CODCIFTags>
        <CODDescriptionUrl>http://www.crystallography.net/cif/dictionaries/cif_cod.dic</CODDescriptionUrl>
        <SQLDataType>enum('warnings','errors','retracted')</SQLDataType>
    </Field>
    <Field name="flags">
        <Definition>
          A set (as in SQL or Pascal) that describes various
          conditions of a COD record:

          "has coordinates": the entry has atomic coordinates
          specified;

          "has disorder": some atoms were modeled as disordered in the
          unit cell of this entry;

          "has Fobs": there is a corresponding X-ray reflection file
          (Fobs or Iobs data) in the COD for this entry, containing the
          original reflection intensities used to determine this
          structure.
        </Definition>
        <SQLDataType>set('has coordinates','has disorder','has Fobs')</SQLDataType>
    </Field>
    <Field name="text">
        <Definition>
          A concatenation of all descriptive fields in the table:

          my $text = join( '\n', map { Unicode2CIF::cif2unicode($_) }
                         ( $authors, $title, $journal, $volume .
                           ( $issue? ( $volume ? "($issue)" : 
                                       "(issue $issue)") : "" ),
                           "(" . $year . ")",
                           ( $last_page ? $first_page . "-" . $last_page :
                             $first_page )) 
                       );

          Retained here for compatibility with the first version of
          the COD.
        </Definition>
        <SQLDataType>text</SQLDataType>
    </Field>
    <Field name="svnrevision">
        <Definition>
          The Subversion revision of the file that was used to
          produce the SQL table row.
        </Definition>
        <Explanation>
          In the COD, all data are kept as files in CIF format and
          versioned in the COD Subversion repository. If small
          corrections are made that do not warrant a new entry, a nee
          revision is created.

          The Subversion CIFs are held to be authoritative and all SQL
          tables are (re)generated from them. The 'svnrevision'
          columns holds the revision number of the CIF from which the
          SQL table row under consideration was generated.

          Small corrections are addition of missing information
          (bibliography, compound names, etc.), spelling corrections,
          or obvious data corrections attested by the original paper
          or by the authors.
        </Explanation>
        <SQLDataType>int(11)</SQLDataType>
    </Field>
    <Field name="date">
        <Definition>
          The date the current row of the table was inserted to the COD
          database.
        </Definition>
        <SQLDataType>date</SQLDataType>
    </Field>
    <Field name="time">
        <Definition>
          The time the current row of the table was inserted to the COD
          database.
        </Definition>
        <SQLDataType>time</SQLDataType>
    </Field>
    <Field name="onhold">
        <Definition>
          Specifies the date when the atomic coordinates of the entry,
          which might be currently on hold (not public), will become
          available publicly.
        </Definition>
        <Explanation>
          When an author deposits a structure prior to publication in
          a scientific journal, she/he may wish to withhold the
          structure temporarily from public display by the COD so that
          structure is deemed original for publication purposes, or
          for possible patent applications. Still, the authors may
          need to obtain a COD identifier for their structure, to
          present in their publication(s).

          The 'onhold' column indicates such situation; if this column
          is not NULL, it indicates that the structure is "on hold"
          (i.e. not displayed publicly) for the above mentioned
          purposes. The value of this column then contains a planned
          release (publication) date of the structure.

          Before the structure is released, only cell constants,
          space group, summary formula and compounds names (if provided)
          are displayed publicly by the COD, along with the structure
          author names. The coordinates of the atoms are not made
          available to the public before the release date.
        </Explanation>
        <SQLDataType>date</SQLDataType>
    </Field>
</Database>