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Information card for entry 4312762
Preview
| Coordinates | 4312762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H88 Cl6 N10 O34 |
|---|---|
| Calculated formula | C38 H72 Cl6 N10 O34 |
| Title of publication | Coordination Chemistry of a New Cofacial Binucleating Macropolycycle Derived from 1,4,7-Triazacyclononane |
| Authors of publication | Lorenzo Tei; Massimiliano Arca; M. Carla Aragoni; Andrea Bencini; Alexander J. Blake; Claudia Caltagirone; Francesco A. Devillanova; Patrizia Fornasari; Alessandra Garau; Francesco Isaia; Vito Lippolis; Martin Schröder; Simon J. Teat; Barbara Valtancoli |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 8690 - 8701 |
| a | 13.457 ± 0.002 Å |
| b | 8.282 ± 0.002 Å |
| c | 29.319 ± 0.005 Å |
| α | 90° |
| β | 102.796 ± 0.004° |
| γ | 90° |
| Cell volume | 3186.5 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.176 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.1999 |
| Weighted residual factors for all reflections included in the refinement | 0.232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.846 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4312762.cif |
| 211332 | 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. |
4312762.cif |
| 179166 | 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 4/31/27. |
4312762.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312762.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312762.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' ) & |
4312762.cif |
| 5825 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4312762 via cif-deposit CGI script. |
4312762.cif |
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