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Information card for entry 4317497
Preview
| Coordinates | 4317497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Zn2(m-O2CArTol)2(O2CArTol)2(C5H5N)2] |
|---|---|
| Formula | C102 H98 N2 O10 Zn2 |
| Calculated formula | C102 H98 N2 O10 Zn2 |
| SMILES | Cc1ccc(cc1)c1cccc(c1C1=[O][Zn]([n]2ccccc2)(OC(=O)c2c(c3ccc(C)cc3)cccc2c2ccc(cc2)C)OC(=[O][Zn](O1)([n]1ccccc1)OC(=O)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)c1c(c2ccc(C)cc2)cccc1c1ccc(cc1)C)c1ccc(cc1)C.CCOCC.CCOCC |
| Title of publication | Sterically Hindered Carboxylate Ligands Support Water-Bridged Dimetallic Centers That Model Features of Metallohydrolase Active Sites |
| Authors of publication | Dongwhan Lee; Pei-Lin Hung; Bernhard Spingler; Stephen J. Lippard |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 521 - 531 |
| a | 10.556 ± 0.002 Å |
| b | 14.765 ± 0.003 Å |
| c | 15.48 ± 0.003 Å |
| α | 108.47 ± 0.004° |
| β | 94.371 ± 0.004° |
| γ | 108.87 ± 0.004° |
| Cell volume | 2122.1 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.106 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.849 |
| 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. |
4317497.cif |
| 179254 | 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 4/31/74. |
4317497.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317497.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317497.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' ) & |
4317497.cif |
| 12226 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4317497 via cif-deposit CGI script. |
4317497.cif |
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