Crystallography Open Database

Information card for entry 4300095

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Coordinates	4300095.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Me4N)[Co(PyPePRS)2].CH3CN
Formula	C26 H39 Co N6 O2 S2
Calculated formula	C26 H39 Co N6 O2 S2
SMILES	[Co]1234(SC(C)(C)CN1C(=O)c1[n]2cccc1)SC(C)(C)CN3C(=O)c1[n]4cccc1.[N+](C)(C)(C)C.N#CC
Title of publication	Co(III) Complexes with Coordinated Carboxamido Nitrogens and Thiolato Sulfurs as Models for Co-Containing Nitrile Hydratase and Their Conversion to the Corresponding Sulfinato Species
Authors of publication	Laurie A. Tyler; Juan C. Noveron; Marilyn M. Olmstead; Pradip K. Mascharak
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	357 - 362
a	21.51 ± 0.004 Å
b	13.485 ± 0.002 Å
c	10.0512 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2915.5 ± 0.8 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0441
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
120081 (current)	2014-07-12	Adding DOIs to range 4/30 structures.	4300095.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300095.cif
19557	2011-05-18	cif/4 More CIFs and SQL data updated from Inorg. Chem. 2000 downloaded files	4300095.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300095.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300095.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300095.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300095.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300095.cif