Crystallography Open Database

Information card for entry 4077563

Preview

Coordinates	4077563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 Cl4 O2 Os P2
Calculated formula	C40 H30 Cl4 O2 Os P2
SMILES	[Os]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(C#[O])(C#[O])C(=C(Cl)Cl)Cl
Title of publication	Reactions ofcisandtransBcat, Aryl Osmium Complexes (cat = 1,2-O2C6H4). Bis(Bcat) Complexes of Osmium and Ruthenium and a Structural Comparison ofcisandtransIsomers of Os(Bcat)I(CO)2(PPh3)2
Authors of publication	Rickard, Clifton E. F.; Roper, Warren R.; Williamson, Alex; Wright, L. James
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	21
Pages of publication	4344
a	12.0712 ± 0.0001 Å
b	17.2622 ± 0.0001 Å
c	34.6301 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	7216.06 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0468
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.393
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
178664 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/75.	4077563.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.	4077563.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077563.cif
54627	2012-04-28	cif/ Adding structures of 4077559, 4077560, 4077561, 4077562, 4077563, 4077564, 4077565 via cif-deposit CGI script.	4077563.cif