Crystallography Open Database

Information card for entry 2230844

Preview

Coordinates	2230844.cif
Structure factors	2230844.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	{Bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}{tris[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}cobalt(II)
Formula	C25 H23 B2 Co F15 N10
Calculated formula	C25 H23 B2 Co F15 N10
SMILES	[Co]123([n]4n(c(cc4C(F)(F)F)C)[BH](n4[n]1c(C(F)(F)F)cc4C)n1[n]2c(C(F)(F)F)cc1C)[n]1n(c(cc1C(F)(F)F)C)[BH2]n1[n]3c(C(F)(F)F)cc1C
Title of publication	A second monoclinic polymorph of {bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}{tris[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}cobalt(II): a structure containing a B—H···Co agostic interaction
Authors of publication	Stibrany, Robert T.; Potenza, Joseph A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	7
Pages of publication	m911 - m912
a	18.593 ± 0.002 Å
b	12.1167 ± 0.0013 Å
c	30.72 ± 0.003 Å
α	90°
β	102.721 ± 0.002°
γ	90°
Cell volume	6750.9 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0816
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181230 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/08.	2230844.cif 2230844.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2230844.cif 2230844.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230844.cif 2230844.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2230844.cif 2230844.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230844.cif 2230844.hkl
23417	2011-08-08	hkl/ Adding Fobs data for the recently deposited coordinates from IUCr.	2230844.cif 2230844.hkl
23163	2011-08-04	../uploads/cif-deposit/cod/cif Adding structures of 2230844 via cif-deposit CGI script.	2230844.cif