- The following tags are supported: {$CellLengthA}, {$CellLengthB}, {$CellLengthC}, {$CellAngleAlpha}, {$CellAngleBeta}, {$CellAngleGamma}, {$CellVolume}, {$CellMeasurementReflnsUsed}, {$CellMeasurementThetaMin}, {$CellMeasurementThetaMax}, {$ChemicalFormulaSum}, {$Zprime}, {$CellFormulaUnitsZ}, {$ChemicalFormulaWeight}, {$SpaceGroupCrystalSystem}, {$SpaceGroupNameHMAlt}, {$ExptlCrystalSizeMax}, {$ExptlCrystalSizeMid}, {$ExptlCrystalSizeMin}, {$ExptlCrystalColour}, {$ExptlCrystalDescription}, {$ExptlCrystalF000}, {$ExptlCrystalDensityDiffrn}, {$DiffrnReflnsThetaMin}, {$DiffrnReflnsThetaMax}, {$DiffrnMeasuredFractionThetaFull}, {$DiffrnRadiationWavelength}, {$DiffrnRadiationTube}, {$DiffrnRadiationTubeLine}, {$DiffrnAmbientTemperature}, {$ExptlAbsorptCoefficientMu}, {$DiffrnMeasurementDeviceType}, {$ExptlAbsorptCorrectionTMin}, {$ExptlAbsorptCorrectionTMax}, {$DiffrnReflnsLimitHMin}, {$DiffrnReflnsLimitHMax}, {$DiffrnReflnsLimitKMin}, {$DiffrnReflnsLimitKMax}, {$DiffrnReflnsLimitLMin}, {$DiffrnReflnsLimitLMax}, {$DiffrnReflnsNumber}, {$ReflnsNumberTotal}, {$ReflnsNumberGt}, {$DiffrnReflnsAvREquivalents}, {$SinThetaPerLambda}, {$RefineLsRFactorGt}, {$RefineLsWrFactorRef}, {$RefineLsGoodnessOfFitRef}, {$RefineLsWeightingDetailsP}, {$RefineLsWeightingDetailsP2}, {$RefineLsShiftPerSuMax}, {$RefineDiffDensityMax}, {$RefineDiffDensityMin}, {$RefineLsNumberReflns}, {$RefineLsNumberParameters}, {$RefineLsNumberRestraints}, {$RefineLsAbsStructureFlack}.
- HTML mode takes tags in the format of {$mytag}, LaTeX mode requires tags in the format of <!--{$mytag}-->. This is necessary as curly braces are part of LaTeX standard syntax. Tags within your Word template must be formatted as [onshow.mytag]. If you're requesting tags that can't be extracted from the CIF, the script will fail; use [onshow.mytag;noerr] to ignore missing tags. Some fields require XML be written to the DOCX (ChemicalFormulaSum, SpaceGroupNameHMAlt, DiffrnRadiationTubeLine, DiffrnReflnsLimitHMin, DiffrnReflnsLimitHMax, DiffrnReflnsLimitKMin, DiffrnReflnsLimitKMax, DiffrnReflnsLimitLMin, DiffrnReflnsLimitLMax). Use [onshow.mytag;strconv=no] to allow XML to be written. [onshow.mytag;strconv=no;noerr] is also valid syntax.
- If _space_group_name_H-M_alt is not set within the CIF, it will automatically look for _symmetry_space_group_name_H-M. If _space_group_crystal_system is not found, it'll look for _symmetry_cell_setting.
- Z' is calculated as Z' = Z / M where M is the multiplicity of a general position within the respective space group. The script looks for the space group number _space_group_IT_number.
- This was tested on my CIFs. Surely, you will come up with many examples where things don't work or CIF items can't be identified. Feel free to send me your CIFs in order to make the script compatible. Also, let me know if you need more CIF items/tags.