Crystallography Open Database

Information card for entry 4322954

Preview

Coordinates	4322954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 N4 O7 Re2
Calculated formula	C34 H32 N4 O7 Re2
SMILES	[Re]123(Oc4ccccc4C=[N]2CCC[N]3=Cc2ccccc2O1)(=O)O[Re]123(Oc4ccccc4C=[N]2CCC[N]3=Cc2ccccc2O1)=O
Title of publication	Rhenium(V)-Salen Complexes: Configurational Control and Ligand Exchange
Authors of publication	Kjeld J. C. van Bommel; Willem Verboom; Huub Kooijman; Anthony L. Spek; David N. Reinhoudt
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	4197 - 4203
a	14.86 ± 0.002 Å
b	12.545 ± 0.002 Å
c	16.5111 ± 0.0017 Å
α	90°
β	95.03 ± 0.01°
γ	90°
Cell volume	3066.1 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0748
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179332 (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 4/32/29.	4322954.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.	4322954.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 {}'	4322954.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322954.cif
37632	2012-03-04	smi/4 Adding SMILES for fixed false C-centred radicals	4322954.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322954.cif
21903	2011-06-29	../uploads/cif-deposit/cod/cif Adding structures of 4322954 via cif-deposit CGI script.	4322954.cif