Crystallography Open Database

Information card for entry 4310954

Preview

Coordinates	4310954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H60 B Ni O P3 S
Calculated formula	C65 H60 B Ni O P3 S
Title of publication	Proton Transfer to Nickel-Thiolate Complexes. 2. Rate-Limiting Intramolecular Proton Transfer in the Reactions of [Ni(SC6H4R-4)(PhP{CH2CH2PPh2}2)]+ (R = NO2, Cl, H, Me, or MeO)
Authors of publication	Valerie Autissier; Pedro Martin Zarza; Athinoula Petrou; Richard A. Henderson; Ross W. Harrington; William C. Clegg
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3106 - 3115
a	11.506 ± 0.0006 Å
b	14.4698 ± 0.0007 Å
c	19.4916 ± 0.001 Å
α	74.03 ± 0.002°
β	84.61 ± 0.002°
γ	67.813 ± 0.002°
Cell volume	2888.7 ± 0.3 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
179148 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/09.	4310954.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310954.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310954.cif
2446	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310954 via cif-deposit CGI script.	4310954.cif