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Information card for entry 4318954
Preview
Coordinates | 4318954.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | creatinine zinc phosphate hydrate |
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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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