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Information card for entry 4317540
Preview
| Coordinates | 4317540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H50 Cl2 N8 O12 Zn2 |
|---|---|
| Calculated formula | C38 H50 Cl2 N8 O12 Zn2 |
| SMILES | c12c3c(C=[N]4CCC[N]5[Zn]64([n]4ccc(N)cc4)[O]3[Zn]34([N](=C1)CCC[N]3=Cc1cc(C)cc(c1[O]64)C=5)[n]1ccc(N)cc1)cc(C)c2.[O-]Cl(=O)(=O)=O.OCC.[O-]Cl(=O)(=O)=O.OCC |
| Title of publication | Formation of Molecular Ladder Elements with Macrocyclic Platforms via Linear Bifunctional Ligands |
| Authors of publication | Wei Huang; Shaohua Gou; Dahua Hu; Suchada Chantrapromma; Hoong-Kun Fun; Qingjin Meng |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 864 - 868 |
| a | 22.113 ± 0.003 Å |
| b | 17.181 ± 0.002 Å |
| c | 11.6611 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4430.3 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.1009 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.185 |
| Weighted residual factors for all reflections included in the refinement | 0.2064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
4317540.cif |
| 198633 | 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. |
4317540.cif |
| 179255 | 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 4/31/75. |
4317540.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317540.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317540.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' ) & |
4317540.cif |
| 13815 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317540 via cif-deposit CGI script. |
4317540.cif |
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Users of the data should acknowledge the original authors of the
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