Crystallography Open Database

Information card for entry 4341826

Preview

Coordinates	4341826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H46 B Co F4 N P2
Calculated formula	C26 H46 B Co F4 N P2
SMILES	[Co]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[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	11.9513 ± 0.0018 Å
b	15.225 ± 0.002 Å
c	32.953 ± 0.005 Å
α	90.5946 ± 0.0019°
β	93.9705 ± 0.0017°
γ	90.0638 ± 0.0017°
Cell volume	5981.4 ± 1.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1642
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.2783
Weighted residual factors for all reflections included in the refinement	0.3216
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4341826.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4341826.cif
128237	2014-12-06	cif/ Adding structures of 4341826 via cif-deposit CGI script.	4341826.cif