Crystallography Open Database

Information card for entry 4107329

Preview

Coordinates	4107329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H112 B2 F8 N6 Ni O P4
Calculated formula	C73 H112 B2 F8 N6 Ni O P4
SMILES	[Ni]12([P]3(C4CCCCC4)CN(C[P]1(C1CCCCC1)CN(C3)Cc1ccccc1)Cc1ccccc1)([P]1(C3CCCCC3)CN(C[P]2(C2CCCCC2)CN(Cc2ccccc2)C1)Cc1ccccc1)C#[N]C1CCCCC1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O(CC)CC.CC#N
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	12.5357 ± 0.0007 Å
b	17.9197 ± 0.0009 Å
c	33.6355 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	7555.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.1058
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
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.	4107329.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107329.cif
54994	2012-05-02	cif/ Adding structures of 4107329 via cif-deposit CGI script.	4107329.cif