Crystallography Open Database

Information card for entry 4341823

Preview

Coordinates	4341823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H92 B2 Co N4 P2
Calculated formula	C77 H92 B2 Co N4 P2
SMILES	[Co]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)([N]#CC)[N]#CC.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	13.2293 ± 0.0008 Å
b	13.8571 ± 0.0008 Å
c	21.5246 ± 0.0012 Å
α	82.306 ± 0.003°
β	73.106 ± 0.003°
γ	63.583 ± 0.003°
Cell volume	3381.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4341823.cif
128234	2014-12-06	cif/ Adding structures of 4341823 via cif-deposit CGI script.	4341823.cif