Crystallography Open Database

Information card for entry 4321699

Preview

Coordinates	4321699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 Cl2 F12 P6 Re
Calculated formula	C52 H48 Cl2 F12 P6 Re
Title of publication	Ethanol Oxidation by Imidorhenium(V) Complexes: Formation of Amidorhenium(III) Complexes
Authors of publication	Annette L. Suing; Charlotte R. Dewan; Peter S. White; H. Holden Thorp
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	6080 - 6085
a	11.1953 ± 0.0006 Å
b	13.3364 ± 0.0007 Å
c	16.9539 ± 0.0009 Å
α	90°
β	96.763 ± 0.001°
γ	90°
Cell volume	2513.7 ± 0.2 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.066
Weighted residual factors for significantly intense reflections	0.065
Goodness-of-fit parameter for significantly intense reflections	2.64
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321699.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.	4321699.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4321699.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321699.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321699.cif
19464	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321699 via cif-deposit CGI script.	4321699.cif