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Information card for entry 8103192
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| Coordinates | 8103192.cif |
|---|
| Chemical name | diaqua-(5-(4-carboxybenzyloxy)isophthalato)tricalcium(II) |
|---|---|
| Formula | C32 H34 Ca3 O22 |
| Calculated formula | C32 H18 Ca3 O22 |
| Title of publication | Crystal structure of tetraaquabis(5-(4-carboxybenzyl-oxy)isophthalato)tricalcium(II) tetrahydrate, Ca3(H2O)4(C16H9O7)2 • 4H2O |
| Authors of publication | Jing Li; Jian-Fang Ma |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 585 |
| a | 9.824 ± 0.005 Å |
| b | 9.963 ± 0.005 Å |
| c | 10.15 ± 0.005 Å |
| α | 74.044 ± 0.005° |
| β | 86.361 ± 0.005° |
| γ | 78.328 ± 0.005° |
| Cell volume | 935.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
8103192.cif |
| 176728 | 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 8. |
8103192.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103192.cif |
| 32535 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103192 via cif-deposit CGI script. |
8103192.cif |
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Users of the data should acknowledge the original authors of the
structural data.