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Information card for entry 1512916
Preview
Coordinates | 1512916.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (2) [Ca2(u-TFA)3(THF)4](u-TFA) |
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Formula | C24 H32 Ca2 F12 O12 |
Calculated formula | C24 H32 Ca2 F12 O12 |
Title of publication | Synthesis and characterization of solvated trifluoroacetate alkaline earth derivatives |
Authors of publication | Timothy J. Boyle; Pratt, III, Harry D.; Todd M. Alam; Mark A. Rodriguez; Paul G. Clem |
Journal of publication | Polyhedron |
Year of publication | 2007 |
Journal volume | 26 |
Journal issue | 17 |
Pages of publication | 5095 - 5103 |
a | 10.0952 ± 0.0006 Å |
b | 20.8523 ± 0.0013 Å |
c | 17.1268 ± 0.0011 Å |
α | 90° |
β | 90.58 ± 0.001° |
γ | 90° |
Cell volume | 3605.1 ± 0.4 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1123 |
Residual factor for significantly intense reflections | 0.0961 |
Weighted residual factors for significantly intense reflections | 0.2522 |
Weighted residual factors for all reflections included in the refinement | 0.268 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512916.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1512916.cif |
91066 | 2013-12-06 | cif/ Adding structures of 1512915, 1512916, 1512917, 1512918 via cif-deposit CGI script. |
1512916.cif |
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Users of the data should acknowledge the original authors of the
structural data.