Data items in the REFLN_SYS_ABS category record details about the reflection data that should be systematically absent, given the designated space group. Example 1 - hypothetical example. <PDBx:refln_sys_absCategory> <PDBx:refln_sys_abs index_h="0" index_k="3" index_l="0"> <PDBx:I>28.32</PDBx:I> <PDBx:I_over_sigmaI>1.23</PDBx:I_over_sigmaI> <PDBx:sigmaI>22.95</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="5" index_l="0"> <PDBx:I>14.11</PDBx:I> <PDBx:I_over_sigmaI>0.86</PDBx:I_over_sigmaI> <PDBx:sigmaI>16.38</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="7" index_l="0"> <PDBx:I>114.81</PDBx:I> <PDBx:I_over_sigmaI>5.67</PDBx:I_over_sigmaI> <PDBx:sigmaI>20.22</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="9" index_l="0"> <PDBx:I>32.99</PDBx:I> <PDBx:I_over_sigmaI>1.35</PDBx:I_over_sigmaI> <PDBx:sigmaI>24.51</PDBx:sigmaI> </PDBx:refln_sys_abs> </PDBx:refln_sys_absCategory> |
<xsd:complexType name="refln_sys_absType"> <xsd:annotation> <xsd:documentation xml:lang="en">Data items in the REFLN_SYS_ABS category record details about the reflection data that should be systematically absent, given the designated space group. Example 1 - hypothetical example. <PDBx:refln_sys_absCategory> <PDBx:refln_sys_abs index_h="0" index_k="3" index_l="0"> <PDBx:I>28.32</PDBx:I> <PDBx:I_over_sigmaI>1.23</PDBx:I_over_sigmaI> <PDBx:sigmaI>22.95</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="5" index_l="0"> <PDBx:I>14.11</PDBx:I> <PDBx:I_over_sigmaI>0.86</PDBx:I_over_sigmaI> <PDBx:sigmaI>16.38</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="7" index_l="0"> <PDBx:I>114.81</PDBx:I> <PDBx:I_over_sigmaI>5.67</PDBx:I_over_sigmaI> <PDBx:sigmaI>20.22</PDBx:sigmaI> </PDBx:refln_sys_abs> <PDBx:refln_sys_abs index_h="0" index_k="9" index_l="0"> <PDBx:I>32.99</PDBx:I> <PDBx:I_over_sigmaI>1.35</PDBx:I_over_sigmaI> <PDBx:sigmaI>24.51</PDBx:sigmaI> </PDBx:refln_sys_abs> </PDBx:refln_sys_absCategory></xsd:documentation> </xsd:annotation> <xsd:sequence> <xsd:element name="refln_sys_abs" minOccurs="0" maxOccurs="unbounded"> <xsd:complexType> <xsd:all> <xsd:element name="I" minOccurs="0" maxOccurs="1" nillable="true"> <xsd:annotation> <xsd:documentation xml:lang="en">The measured value of the intensity in arbitrary units.</xsd:documentation> </xsd:annotation> <xsd:complexType> <xsd:simpleContent> <xsd:extension base="xsd:decimal"> <xsd:attribute fixed="arbitrary" name="units" type="xsd:string" use="optional"/> </xsd:extension> </xsd:simpleContent> </xsd:complexType> </xsd:element> <xsd:element name="I_over_sigmaI" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal"> <xsd:annotation> <xsd:documentation xml:lang="en">The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used to evaluate whether a reflection that should be systematically absent according to the designated space group is in fact absent.</xsd:documentation> </xsd:annotation> </xsd:element> <xsd:element name="sigmaI" minOccurs="0" maxOccurs="1" nillable="true"> <xsd:annotation> <xsd:documentation xml:lang="en">The standard uncertainty (estimated standard deviation) of attribute I in category refln_sys_abs in arbitrary units.</xsd:documentation> </xsd:annotation> <xsd:complexType> <xsd:simpleContent> <xsd:extension base="xsd:decimal"> <xsd:attribute fixed="arbitrary" name="units" type="xsd:string" use="optional"/> </xsd:extension> </xsd:simpleContent> </xsd:complexType> </xsd:element> </xsd:all> <xsd:attribute name="index_h" use="required" type="xsd:integer"> <xsd:annotation> <xsd:documentation xml:lang="en">Miller index h of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.</xsd:documentation> </xsd:annotation> </xsd:attribute> <xsd:attribute name="index_k" use="required" type="xsd:integer"> <xsd:annotation> <xsd:documentation xml:lang="en">Miller index k of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.</xsd:documentation> </xsd:annotation> </xsd:attribute> <xsd:attribute name="index_l" use="required" type="xsd:integer"> <xsd:annotation> <xsd:documentation xml:lang="en">Miller index l of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.</xsd:documentation> </xsd:annotation> </xsd:attribute> </xsd:complexType> </xsd:element> </xsd:sequence> </xsd:complexType> |