Crystallography Open Database

Information card for entry 4318322

Preview

Coordinates	4318322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H95 B N P5 Re6 Se8
Calculated formula	C55 H95 B N P5 Re6 Se8
SMILES	[Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%171([Re]1%18%19%209([Re]9%2128([Re]3%141([Se]4%15)([Se]%16%19)([Se]%209)([Se]7%21)[P](CC)(CC)CC)([Se]%10%18)([Se]6%12)[P](CC)(CC)CC)([Se]%13%17)[P](CC)(CC)CC)([Se]5%11)C#N)[P](CC)(CC)CC)[P](CC)(CC)CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Site-Differentiated Hexanuclear Rhenium(III) Cyanide Clusters [Re6Se8(PEt3)n(CN)6-n]n-4 (n= 4, 5) and Kinetics of Solvate Ligand Exchange on the Cubic [Re6Se8]2+ Core
Authors of publication	Thomas G. Gray; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	4211 - 4216
a	21.2879 ± 0.0008 Å
b	13.383 ± 0.0005 Å
c	26.6159 ± 0.001 Å
α	90°
β	111.383 ± 0.002°
γ	90°
Cell volume	7060.8 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
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	0.1746
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for all reflections	0.2548
Weighted residual factors for significantly intense reflections	0.2142
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for significantly intense reflections	1.284
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
179263 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/83.	4318322.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.	4318322.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318322.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318322.cif
15035	2011-03-12	../uploads/cif-deposit/cod/cif Adding structures of 4318322 via cif-deposit CGI script.	4318322.cif