Crystallography Open Database

Information card for entry 7010416

Preview

Coordinates	7010416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H31 Cl2 N3 V
Calculated formula	C16 H31 Cl2 N3 V
SMILES	[V](Cl)(Cl)(=Nc1c(cccc1C(C)C)C(C)C)([NH](C)C)[NH](C)C
Title of publication	Synthesis and X-ray characterization of a monomeric Cp-free d1-imido‒vanadium(IV) complex
Authors of publication	Lorber, Christian; Donnadieu, Bruno; Choukroun, Robert
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	24
Pages of publication	4497
a	10.6595 ± 0.0013 Å
b	9.7366 ± 0.001 Å
c	20.783 ± 0.002 Å
α	90°
β	103.099 ± 0.014°
γ	90°
Cell volume	2100.9 ± 0.4 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.1117
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoK\?
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179808 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/04.	7010416.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 {}'	7010416.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010416.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010416.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7010416.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7010416.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010416.cif