Crystallography Open Database

Information card for entry 4321983

4321982 << 4321983 >> 4321984

Preview

Coordinates	4321983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	F7 K O4 Re2
Calculated formula	F7 K O4 Re2
SMILES	[F]([Re](F)(F)(=O)(F)=O)[Re](F)(F)(F)(=O)=O.[K+]
Title of publication	Lewis Acid Behavior of ReO2F3: Synthesis of (ReO2F3)\ιnfty, ReO2F4-, Re2O4F7-, Re3O6F10-, and ReO2F3(CH3CN) and Study by NMR Spectroscopy, Raman Spectroscopy, and Density Functional Theory Calculations; and X-ray Structures of [Li][ReO2F4], [K][Re2O4F7], [K][Re2O4F7].2ReO2F3, [Cs][Re3O6F10], and ReO3F(CH3CN)2.CH3CN
Authors of publication	William J. Casteel; David A. Dixon; Nicolas LeBlond; Philippa E. Lock; Hélène P. A. Mercier; Gary J. Schrobilgen
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2340 - 2358
a	5.499 ± 0.0011 Å
b	5.153 ± 0.001 Å
c	14.753 ± 0.003 Å
α	90°
β	95.68 ± 0.03°
γ	90°
Cell volume	415.99 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for all reflections	0.1243
Weighted residual factors for significantly intense reflections	0.12
Goodness-of-fit parameter for significantly intense reflections	1.121
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179322 (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 4/32/19.	4321983.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.	4321983.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321983.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321983.cif
19872	2011-05-30	../uploads/cif-deposit/cod/cif Adding structures of 4321983 via cif-deposit CGI script.	4321983.cif