Crystallography Open Database

Information card for entry 4321596

Preview

Coordinates	4321596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H43 Cl12 O P2 Re3
Calculated formula	C49 H43 Cl12 O P2 Re3
Title of publication	Structural and Functional Characteristics of Rhenium Clusters Derived from Redox Chemistry of the Triangular [ReIII3(μ-Cl)3] Core Unit
Authors of publication	Daniel Neuman; Patrina Paraskevopoulou; Nikos Psaroudakis; Konstantinos Mertis; Richard J. Staples; Pericles Stavropoulos
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5530 - 5537
a	16.1 ± 0.002 Å
b	19.139 ± 0.004 Å
c	18.307 ± 0.005 Å
α	90°
β	92.03 ± 0.01°
γ	90°
Cell volume	5638 ± 2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179318 (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 4/32/15.	4321596.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.	4321596.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321596.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321596.cif
18969	2011-05-06	../uploads/cif-deposit/cod/cif Adding structures of 4321596 via cif-deposit CGI script.	4321596.cif