Crystallography Open Database

Information card for entry 7012902

Preview

Coordinates	7012902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 F6 N6 O2 P Rh
Calculated formula	C27 H38 F6 N6 O2 P Rh
SMILES	[Rh]12345([n]6n(C(n7[n]1c(cc7C)C)n1nc(cc1C)C)c(C)cc6C)[C]1(=O)[C]4(=[C]5([C]2(=[C]31CC)C)C)CC.O.[P](F)(F)(F)(F)(F)[F-]
Title of publication	The substitution chemistry of the tris(3,5-dimethylpyrazolyl)methanerhodium complex [Rh(CO)2{HC(pz?)3}]+
Authors of publication	Adams, Christopher J.; Connelly, Neil G.; Emslie, David J. H.; Hayward, Owen D.; Manson, Tania; Guy Orpen, A.; Rieger, Philip H.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	14
Pages of publication	2835
a	8.96 ± 0.002 Å
b	12.11 ± 0.003 Å
c	14.639 ± 0.004 Å
α	90 ± 0.03°
β	101.89 ± 0.02°
γ	90 ± 0.02°
Cell volume	1554.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
179833 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29.	7012902.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012902.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012902.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7012902.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7012902.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012902.cif