Crystallography Open Database

Information card for entry 4116137

Preview

Coordinates	4116137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H51 N7 Ni2 O11 S2
Calculated formula	C51 H52 N7 Ni2 O12 S2
Title of publication	Interaction of Urea with a Hydroxide-Bridged Dinuclear Nickel Center: An Alternative Model for the Mechanism of Urease
Authors of publication	Amy M. Barrios; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9172 - 9177
a	13.52 ± 0.014 Å
b	12.434 ± 0.009 Å
c	31.21 ± 0.03 Å
α	90°
β	100.938 ± 0.011°
γ	90°
Cell volume	5151 ± 8 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1321
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
178932 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116137.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116137.cif
70716	2013-01-04	cif/ Adding structures of 4116137 via cif-deposit CGI script.	4116137.cif