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Information card for entry 4301618
Preview
| Coordinates | 4301618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [((N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl) -1-thia-4,7-diazacyclononane)Fe)2OH]OTf |
|---|---|
| Chemical name | [((N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl) -1-thia-4,7-diazacyclononane)Fe)2OH]OTf |
| Formula | C29.75 H60 F3 Fe2 N4 O4.75 S7 |
| Calculated formula | C29.75 H60 F3 Fe2 N4 O4.75 S7 |
| Title of publication | Substrate Binding Preferences and pKa Determinations of a Nitrile Hydratase Model Complex: Variable Solvent Coordination to [(bmmp-TASN)Fe]OTf |
| Authors of publication | Martin G. O'Toole; Brian Bennett; Mark S. Mashuta; Craig A. Grapperhaus |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 2300 - 2308 |
| a | 15.472 ± 0.006 Å |
| b | 10.629 ± 0.004 Å |
| c | 25.894 ± 0.013 Å |
| α | 90° |
| β | 95.172 ± 0.005° |
| γ | 90° |
| Cell volume | 4241 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4301618.cif |
| 179054 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/16. |
4301618.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4301618.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301618.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301618.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4301618.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301618.cif |
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Users of the data should acknowledge the original authors of the
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