Crystallography Open Database

Information card for entry 7009789

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Coordinates	7009789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 B Cu N6 P
Calculated formula	C22 H23 B Cu N6 P
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)C)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1
Title of publication	Synthesis, spectroscopic characterization, and structural systematics of new triorganophosphinecopper(I) poly(pyrazol-1-yl)borate complexes †
Authors of publication	Pellei, Maura; Pettinari, Claudio; Santini, Carlo; Skelton, Brian W.; Somers, Neil; White, Allan H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	19
Pages of publication	3416
a	11.384 ± 0.001 Å
b	19.052 ± 0.002 Å
c	20.467 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4439 ± 0.7 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.028
Weighted residual factors for all reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.04
Goodness-of-fit parameter for all reflections	1.44
Goodness-of-fit parameter for all reflections included in the refinement	1.534
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7009789.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009789.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009789.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009789.cif