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Information card for entry 7110861
Preview
| Coordinates | 7110861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H25 Br2 Cl2 Cu N4 Ni O2.5 |
|---|---|
| Calculated formula | C22 H24 Br2 Cl2 Cu N4 Ni O2.5 |
| Title of publication | A mixed-metal CuII2NiII2 complex derived from a phenol-based heterotetranucleating macrocyclic ligand |
| Authors of publication | Yonemura, Masami; Ōkawa, Hisashi; Ohba, Masaaki; Fenton, David E.; Thompson, Laurence K. |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 10 |
| Pages of publication | 817 |
| a | 11.592 ± 0.004 Å |
| b | 12.132 ± 0.003 Å |
| c | 11.024 ± 0.003 Å |
| α | 114.66 ± 0.02° |
| β | 101.92 ± 0.03° |
| γ | 85.74 ± 0.02° |
| Cell volume | 1378.5 ± 0.7 Å3 |
| Cell temperature | 293.2 K |
| Ambient diffraction temperature | 293.2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.538 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7110861.cif |
| 134283 | 2015-03-24 | cif/ (antanas@echidna.ibt.lt) Replaced '_reflns_observed_expression', '_atom_type_scat_imag' and '_atom_site_calc_flags' tags with their correct tag counterparts ('_reflns_threshold_expression', '_atom_type_scat_dispersion_imag', '_atom_site_calc_flag'). The following command was used on the CIFs containing the tags: xargs -n1 -I{} sh -c 'cif_correct_tags --r cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst {} | cif_filter -h {} | sponge {}' A total of 124 files were changed. |
7110861.cif |
| 95970 | 2014-01-28 | cif/ Adding structures of 7110861 via cif-deposit CGI script. |
7110861.cif |
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