Crystallography Open Database

Information card for entry 4107328

Preview

Coordinates	4107328.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[RNiCO][BF4]2 + 4DCM
Formula	C65 H96 B2 Cl8 F8 N4 Ni O P4
Calculated formula	C65 H96 B2 Cl8 F8 N4 Ni O P4
Title of publication	The Role of the Second Coordination Sphere of [Ni(PCy2NBz2)2](BF4)2 in Reversible Carbon Monoxide Binding
Authors of publication	Aaron D. Wilson; Kendra Fraze; Brendan Twamley; Susie M. Miller; Daniel L. DuBois; M. Rakowski DuBois
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	1061 - 1068
a	12.5244 ± 0.0006 Å
b	18.3649 ± 0.0008 Å
c	32.6093 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	7500.4 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	9
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178819 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73.	4107328.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107328.cif
54993	2012-05-02	cif/ Adding structures of 4107328 via cif-deposit CGI script.	4107328.cif