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Information card for entry 4318954
Preview
| Coordinates | 4318954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | creatinine zinc phosphate hydrate |
|---|---|
| Formula | C8 H20 N6 O12 P2 Zn2 |
| Calculated formula | C8 H20 N6 O12 P2 Zn2 |
| SMILES | [Zn]1(OP(=O)(O)O[Zn](OP(=O)(O1)O)([OH2])[N]1=C(N)N(C)CC1=O)([OH2])[N]1=C(N)N(C)CC1=O |
| Title of publication | C4N3OH7·Zn(H2O)HPO4, a Neutral Zincophosphate Cluster |
| Authors of publication | Macdonald, Iona; Harrison, William T. A. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Journal issue | 24 |
| Pages of publication | 6184 - 6186 |
| a | 9.2956 ± 0.0005 Å |
| b | 11.2077 ± 0.0006 Å |
| c | 19.8319 ± 0.0012 Å |
| α | 80.314 ± 0.001° |
| β | 78.829 ± 0.001° |
| γ | 89.241 ± 0.001° |
| Cell volume | 1997.69 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1131 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4318954.cif |
| 210297 | 2018-09-01 | cif/4/ (antanas@kurmis) Updating bibliography in entries 4318954, 4331466. Marking entry 4331466 as a duplicate of entry 4318954. |
4318954.cif |
| 179269 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/89. |
4318954.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318954.cif |
| 54369 | 2012-04-26 | smi/4 Adding SMILES removing spurious chiral H-atoms. |
4318954.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318954.cif |
| 15682 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318954 via cif-deposit CGI script. |
4318954.cif |
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