Crystallography Open Database

Information card for entry 4319124

4319123 << 4319124 >> 4319125

Preview

Coordinates	4319124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 Cl6 N4 O P2 Re
Calculated formula	C44 H41 Cl6 N4 O P2 Re
SMILES	[Re]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c([nH]cc2)c2[nH]cc[n]12.[Cl-].ClC(Cl)Cl.OC
Title of publication	Preparations, Characterizations, and Structures of (Biimidazole)dihalobis(triphenylphosphine)rhenium(III) Salts: Strong Ion-Pairing and Acid-Base Properties
Authors of publication	Sébastien Fortin; André L. Beauchamp
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	105 - 112
a	10.41 ± 0.002 Å
b	12.151 ± 0.002 Å
c	18.898 ± 0.005 Å
α	82.277 ± 0.014°
β	76.19 ± 0.02°
γ	82.23 ± 0.013°
Cell volume	2287 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for all reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections	1.043
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179271 (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 4/31/91.	4319124.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4319124.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319124.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319124.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319124.cif
15856	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319124 via cif-deposit CGI script.	4319124.cif