Crystallography Open Database

Information card for entry 4116136

Preview

Coordinates	4116136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 Cl3 N12 Ni2 O11
Calculated formula	C42.034 H49.966 Cl3 N11.966 Ni2 O17.466
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	10.429 ± 0.002 Å
b	21.129 ± 0.004 Å
c	12.695 ± 0.004 Å
α	90°
β	106.129 ± 0.014°
γ	90°
Cell volume	2687.3 ± 1.1 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1902
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
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.	4116136.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116136.cif
70715	2013-01-04	cif/ Adding structures of 4116136 via cif-deposit CGI script.	4116136.cif