Crystallography Open Database

Information card for entry 7011974

7011973 << 7011974 >> 7011975

Preview

Coordinates	7011974.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C31.5 H54 As6 Cl2 N0.5 O1.5 Ru
Calculated formula	C31.5 H54 As6 Cl2 N0.5 O1.5 Ru
SMILES	[Ru]123([As](C)(C)c4ccccc4[As]1(C)C)([As](C)(C)c1ccccc1[As]2(C)C)[As](C)(C)c1ccccc1[As]3(C)C.[Cl-].[Cl-].O.O=CN(C)C
Title of publication	Syntheses, characterization and redox properties of homoleptic ruthenium(II)–diphosphine and diarsine complexes: deviations from ligand additivity
Authors of publication	Annemarie A. La Pensée; Jamie Bickley; Simon J. Higgins; Massimo Marcaccio; Francesco Paolucci; Sergio Roffia; John M. Charnock
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	22
Pages of publication	4095 - 4104
a	11.6861 ± 0.0016 Å
b	16.9 ± 0.002 Å
c	20.774 ± 0.003 Å
α	94.833 ± 0.017°
β	102.402 ± 0.016°
γ	92.756 ± 0.017°
Cell volume	3983.5 ± 1 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0969
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	0.837
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
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7011974.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7011974.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.	7011974.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011974.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011974.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.	7011974.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011974.cif