Crystallography Open Database

Information card for entry 4116194

Preview

Coordinates	4116194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 Cl F6 N4 O3 P2 Ru
Calculated formula	C29 H31 Cl F6 N4 O3 P2 Ru
SMILES	[Ru]12(Cl)([P](O)(c3ccccc3)OCC)([n]3ccccc3c3cccc[n]13)[n]1ccccc1c1cccc[n]21.[P](F)(F)(F)(F)(F)[F-].CO
Title of publication	Atropisomer and Diastereomer Generation and Control in Ruthenium Bis(bipyridine) Phosphonite Complexes
Authors of publication	Dusan Hesek; Guy A. Hembury; Michael G. B. Drew; Seiji Taniguchi; Yoshihisa Inoue
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	10236 - 10237
a	12.509 ± 0.014 Å
b	14.445 ± 0.017 Å
c	18.52 ± 0.02 Å
α	90°
β	100.23 ± 0.01°
γ	90°
Cell volume	3293 ± 6 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178932 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116194.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116194.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116194.cif
70773	2013-01-04	cif/ Adding structures of 4116194 via cif-deposit CGI script.	4116194.cif