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Information card for entry 1506813
Preview
| Coordinates | 1506813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H52 N14 Ni O8 Se3 |
|---|---|
| Calculated formula | C54 H48 N14 Ni O8 Se3 |
| SMILES | [Ni]123(n4c5=C(N(=O)=O)c6[n]3c(=C(N(=O)=O)c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)N(=O)=O)c(c2CC)CC)N(=O)=O)c(c3CC)CC)c(c6CC)CC)([n]1[se]nc2c1cccc2)[n]1[se]nc2c1cccc2.[se]1nc2ccccc2n1 |
| Title of publication | Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins |
| Authors of publication | Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2004 |
| Journal volume | 108 |
| Journal issue | 7 |
| Pages of publication | 2173 |
| a | 18.917 ± 0.002 Å |
| b | 23.658 ± 0.002 Å |
| c | 12.853 ± 0.001 Å |
| α | 90° |
| β | 105.1 ± 0.01° |
| γ | 90° |
| Cell volume | 5553.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1418 |
| Residual factor for significantly intense reflections | 0.1017 |
| Weighted residual factors for significantly intense reflections | 0.2822 |
| Weighted residual factors for all reflections included in the refinement | 0.3293 |
| Goodness-of-fit parameter for all reflections | 1.045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506813.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 {}' |
1506813.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506813.cif |
| 51453 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506810, 1506811, 1506812, 1506813 via cif-deposit CGI script. |
1506813.cif |
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Users of the data should acknowledge the original authors of the
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