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Information card for entry 4317669
Preview
| Coordinates | 4317669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3Zn-cluster |
|---|---|
| Formula | C28 H46 Cl2 N8 O6 P2 Zn3 |
| Calculated formula | C28 H46 Cl2 N8 O6 P2 Zn3 |
| Title of publication | New Structural Forms in Molecular Metal Phosphonates: Novel Tri- and Hexanuclear Zinc(II) Cages Containing Phosphonate and Pyrazole Ligands |
| Authors of publication | Vadapalli Chandrasekhar; Savariraj Kingsley; Brian Rhatigan; Matthew K. Lam.; Arnold L. Rheingold |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 1030 - 1032 |
| a | 11.4031 ± 0.002 Å |
| b | 12.0802 ± 0.002 Å |
| c | 16.9566 ± 0.002 Å |
| α | 89.9634 ± 0.006° |
| β | 71.9449 ± 0.005° |
| γ | 67.4876 ± 0.007° |
| Cell volume | 2032.9 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0857 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.2788 |
| Weighted residual factors for all reflections included in the refinement | 0.2943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.372 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4317669.cif |
| 179256 | 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 4/31/76. |
4317669.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317669.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317669.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4317669.cif |
| 13945 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317669 via cif-deposit CGI script. |
4317669.cif |
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Users of the data should acknowledge the original authors of the
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