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Information card for entry 4312765
Preview
| Coordinates | 4312765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H70 Cl2 N12 O10 Pb2 |
|---|---|
| Calculated formula | C42 H70 Cl2 N12 O10 Pb2 |
| SMILES | C1C[N]23CC[NH]4CC[N]51CC[NH]1Cc6c([O]7[Pb]134589)c(cc(c6)C)C[NH]1CC[N]34CC[N]56CC[NH](CC4)[Pb]13574[O]9c1c(cc(cc1C[NH]4CC6)C)C[NH]8CC2.Cl(=O)(=O)(=O)[O-].CC#N.Cl(=O)(=O)(=O)[O-].CC#N |
| 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 | 10.0027 ± 0.0007 Å |
| b | 10.7873 ± 0.0008 Å |
| c | 12.5946 ± 0.0009 Å |
| α | 102.819 ± 0.002° |
| β | 106.811 ± 0.002° |
| γ | 97.918 ± 0.002° |
| Cell volume | 1238.44 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.246 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4312765.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. |
4312765.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. |
4312765.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312765.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312765.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' ) & |
4312765.cif |
| 5828 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4312765 via cif-deposit CGI script. |
4312765.cif |
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