Crystallography Open Database

Information card for entry 4341824

Preview

Coordinates	4341824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H46 B2 Co F8 N2 P2
Calculated formula	C25 H46 B2 Co F8 N2 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)([F][B](F)(F)F)[N]#CC.[B](F)(F)(F)[F-]
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	31.694 ± 0.006 Å
b	9.9983 ± 0.0019 Å
c	19.793 ± 0.004 Å
α	90°
β	94.329 ± 0.004°
γ	90°
Cell volume	6254 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4341824.cif
128235	2014-12-06	cif/ Adding structures of 4341824 via cif-deposit CGI script.	4341824.cif