Crystallography Open Database

Information card for entry 4341825

Preview

Coordinates	4341825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H50 B2 Co F8 N6 P2
Calculated formula	C27 H50 B2 Co F8 N6 P2
SMILES	[Co]12([P](Nc3[n]2c(N[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
Title of publication	Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2, CO, and H(+)
Authors of publication	Shaffer, David W.; Johnson, Samantha I.; Rheingold, Arnold L.; Ziller, Joseph W.; Goddard, 3rd, William A; Nielsen, Robert J.; Yang, Jenny Y.
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141203160549001
a	12.0102 ± 0.0004 Å
b	25.2799 ± 0.0009 Å
c	13.106 ± 0.0005 Å
α	90°
β	114.617 ± 0.001°
γ	90°
Cell volume	3617.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0378
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179521 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18.	4341825.cif
128236	2014-12-06	cif/ Adding structures of 4341825 via cif-deposit CGI script.	4341825.cif