Crystallography Open Database

Information card for entry 4113160

Preview

Coordinates	4113160.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(PhPepS)Ni(dppe)].CH2Cl2
Formula	C47 H38 Cl2 N2 Ni2 O2 P2 S2
Calculated formula	C47 H38 Cl2 N2 Ni2 O2 P2 S2
SMILES	[Ni]1234[Ni]56([S]1c1ccccc1C(=O)N3c1ccccc1N4C(=O)c1ccccc1[S]25)[P](c1ccccc1)(c1ccccc1)CC[P]6(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Structural Models of the Bimetallic Subunit at the A-Cluster of Acetyl Coenzyme A Synthase/CO Dehydrogenase: Binuclear Sulfur-Bridged Ni-Cu and Ni-Ni Complexes and Their Reactions with CO
Authors of publication	Todd C. Harrop; Marilyn M. Olmstead; Pradip K. Mascharak
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14714 - 14715
a	14.0656 ± 0.0005 Å
b	17.3249 ± 0.0006 Å
c	17.537 ± 0.0006 Å
α	90°
β	90.61 ± 0.003°
γ	90°
Cell volume	4273.3 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	8
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	0.0461
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178902 (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 4/11/31.	4113160.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113160.cif
65581	2012-09-05	cif/ Adding structures of 4113160 via cif-deposit CGI script.	4113160.cif