Crystallography Open Database

Information card for entry 4321838

Preview

Coordinates	4321838.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis[tris(2,2'-bipyridine)osmium(II)] [hexacyanochromate(III)] chloride octahydrate
Formula	C66 H48 Cl Cr N18 O8 Os2
Calculated formula	C66 H48 Cl Cr N18 O8 Os2
SMILES	[Cr](C#N)(C#N)(C#N)(C#N)(C#N)C#N.[Os]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Os]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O.O.O.O.O.O.O.O.O.[Cl-]
Title of publication	Crystal Structure and Energy Transfer in Double-Complex Salts Composed of Tris(2,2'-bipyridine)ruthenium(II) or Tris(2,2'-bipyridine)osmium(II) and Hexacyanochromate(III)
Authors of publication	Takuhiro Otsuka; Naoto Takahashi; Naoki Fujigasaki; Akiko Sekine; Yuji Ohashi; Youkoh Kaizu
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1340 - 1347
a	22.384 ± 0.004 Å
b	13.827 ± 0.004 Å
c	22.186 ± 0.003 Å
α	90°
β	90.7 ± 0.02°
γ	90°
Cell volume	6866 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for all reflections	0.2075
Weighted residual factors for significantly intense reflections	0.193
Goodness-of-fit parameter for all reflections	1.072
Goodness-of-fit parameter for significantly intense reflections	1.072
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
179321 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/18.	4321838.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.	4321838.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321838.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321838.cif
19649	2011-05-22	../uploads/cif-deposit/cod/cif Adding structures of 4321838 via cif-deposit CGI script.	4321838.cif