Crystallography Open Database

Information card for entry 7027356

Preview

Coordinates	7027356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H68 Cl2 Cr2 N4
Calculated formula	C48 H68 Cl2 Cr2 N4
SMILES	[Cr]12([Cr](Cl)(N1c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)N2c1c(cccc1C(C)C)C(C)C)(Cl)=Nc1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis and characterisation of 2,6-diisopropylphenylimido complexes of chromium in oxidation states IV‒VI
Authors of publication	Chew, Kong Chin; Clegg, William; Coles, Martyn P.; Elsegood, Mark R. J.; Gibson, Vernon C.; White, Andrew J. P.; Williams, David J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	15
Pages of publication	2633
a	12.483 ± 0.002 Å
b	19.584 ± 0.003 Å
c	40.908 ± 0.005 Å
α	90°
β	92.598 ± 0.01°
γ	90°
Cell volume	9990 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1758
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for all reflections	0.1792
Weighted residual factors for significantly intense reflections	0.1273
Goodness-of-fit parameter for all reflections	0.995
Goodness-of-fit parameter for significantly intense reflections	1.123
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027356.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.	7027356.cif
95311	2014-01-28	cif/ Adding structures of 7027353, 7027354, 7027355, 7027356, 7027357 via cif-deposit CGI script.	7027356.cif