Crystallography Open Database

Information card for entry 4322330

Preview

Coordinates	4322330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H70 F12 N2 O P4 Re6 Sb2 Se8
Calculated formula	C52 H92 F12 N4 O2 P4 Re6 Sb2 Se8
SMILES	O1CCCC1.[F-][Sb](F)(F)(F)(F)F.[P](CC)(CC)(CC)[Re]1234567[Re]89%10%11%12%13([P](CC)(CC)CC)[Se]1[Re]1%14%15%164%10([Se]3[Re]34%10%176%14([P](CC)(CC)CC)[Re]6%1491([P](CC)(CC)CC)([Re]5%113([Se]28)([n]1ccc(cc1)c1ccncc1)([Se]74)([Se]%106)[Se]%13%14)([Se]%12%15)[Se]%16%17)[n]1ccc(cc1)c1ccncc1.O1CCCC1.[F-][Sb](F)(F)(F)(F)F
Title of publication	Synthesis and Structures of Solvated Monoclusters and Bridged Di- and Triclusters Based on the cubic Building Block [Re6(μ3-Se)8]2+
Authors of publication	Zhiping Zheng; Thomas G. Gray; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4888 - 4895
a	10.6065 ± 0.0002 Å
b	13.1141 ± 0.0003 Å
c	16.7533 ± 0.0004 Å
α	111.83°
β	104.684 ± 0.001°
γ	94.803 ± 0.001°
Cell volume	2051.02 ± 0.08 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for all reflections	0.1789
Weighted residual factors for significantly intense reflections	0.1721
Goodness-of-fit parameter for all reflections	0.938
Goodness-of-fit parameter for significantly intense reflections	1.294
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
179326 (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 4/32/23.	4322330.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.	4322330.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322330.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322330.cif
20601	2011-06-12	../uploads/cif-deposit/cod/cif Adding structures of 4322330 via cif-deposit CGI script.	4322330.cif