Crystallography Open Database

Information card for entry 4113656

Preview

Coordinates	4113656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.13 H43.5 B Cu F4 N3 Ni1.5 O S3
Calculated formula	C20.125 H42 B Cu F4 N3 Ni1.5 O S3
Title of publication	Thiolate-Bridged Nickel-Copper Complexes: A Binuclear Model for the Catalytic Site of Acetyl Coenzyme A Synthase?
Authors of publication	Rangan Krishnan; Janis K. Voo; Charles G. Riordan; Lev Zahkarov; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4422 - 4423
a	14.0484 ± 0.0009 Å
b	17.0002 ± 0.0011 Å
c	26.8819 ± 0.0018 Å
α	79.076 ± 0.001°
β	84.661 ± 0.001°
γ	69.409 ± 0.001°
Cell volume	5898.6 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4113656.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113656.cif
66922	2012-09-17	cif/ Adding structures of 4113656 via cif-deposit CGI script.	4113656.cif