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Information card for entry 4330684
Preview
| Coordinates | 4330684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | H2pyN2(SN3), HOTf, MeCN |
|---|---|
| Formula | C33 H40 F3 N7 O5 S2 |
| Calculated formula | C33 H39 F3 N7 O5 S2 |
| Title of publication | Synthesis of Binucleating Macrocycles and Their Nickel(II) Hydroxo- and Cyano-Bridged Complexes with Divalent Ions: Anatomical Variation of Ligand Features |
| Authors of publication | Xiaofeng Zhang; Deguang Huang; Yu-Sheng Chen; R. H. Holm |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 11017 - 11029 |
| a | 16.7365 ± 0.0019 Å |
| b | 12.7588 ± 0.0015 Å |
| c | 32.639 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6969.7 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.1602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179409 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/06. |
4330684.cif |
| 171443 | 2015-12-11 | cod/ (antanas@echidna.ibt.lt) Moving the text that describes the way the file was generated from the _chemical_name_systematic tag value, where it was incorrectly stored, into the _audit_creation_method tag value. |
4330684.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4330684.cif |
| 80139 | 2013-04-06 | cif/ Adding structures of 4330684 via cif-deposit CGI script. |
4330684.cif |
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Users of the data should acknowledge the original authors of the
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