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Information card for entry 7019063
Preview
| Coordinates | 7019063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (NMe4)(FeCl23N2O2) |
|---|---|
| Formula | C16 H34 Cl2 Fe N3 O4 |
| Calculated formula | C16 H34 Cl2 Fe N3 O4 |
| Title of publication | Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme iron monooxygenases. |
| Authors of publication | Cappillino, Patrick J.; Miecznikowski, John R.; Tyler, Laurie A.; Tarves, Paul C.; McNally, Joshua S.; Lo, Wayne; Kasibhatla, Bala Sundari T.; Krzyaniak, Matthew D.; McCracken, John; Wang, Feng; Armstrong, William H.; Caradonna, John P. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 18 |
| Pages of publication | 5662 - 5677 |
| a | 8.0936 ± 0.0006 Å |
| b | 10.2705 ± 0.0008 Å |
| c | 25.975 ± 0.002 Å |
| α | 90° |
| β | 94.228 ± 0.002° |
| γ | 90° |
| Cell volume | 2153.3 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.819 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179894 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90. |
7019063.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7019063.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019063.cif |
| 60429 | 2012-06-14 | cif/ Adding structures of 7019061, 7019062, 7019063, 7019064, 7019065 via cif-deposit CGI script. |
7019063.cif |
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Users of the data should acknowledge the original authors of the
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