Crystallography Open Database

Information card for entry 4331591

Preview

Coordinates	4331591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Et~4~N][Co(AqPepS)~2~]^.^0.5CH~3~CN^.^0.5H~2~O
Formula	C41 H42.5 Co N5.5 O2.5 S2
Calculated formula	C41 H42.5 Co N5.5 O2.5 S2
Title of publication	Modeling the active site of nitrile hydratase: synthetic strategies to ensure simultaneous coordination of carboxamido-N and thiolato-S to Fe(III) centers.
Authors of publication	Harrop, Todd C.; Olmstead, Marilyn M.; Mascharak, Pradip K.
Journal of publication	Inorganic chemistry
Year of publication	2005
Journal volume	44
Journal issue	25
Pages of publication	9527 - 9533
a	23.046 ± 0.004 Å
b	12.307 ± 0.002 Å
c	25.936 ± 0.004 Å
α	90°
β	90.967 ± 0.004°
γ	90°
Cell volume	7355 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331591.cif
120064	2014-07-11	cif/ Updating files of 4331591 Original log message: Adding full bibliography for 4331591.cif.	4331591.cif
97724	2014-01-29	cif/ Adding structures of 4331591 via cif-deposit CGI script.	4331591.cif