Crystallography Open Database

Information card for entry 7110854

Preview

Coordinates	7110854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 Cl N4 O3 V
Calculated formula	C19 H17 Cl N4 O3 V
SMILES	[V]123(Cl)(=O)[n]4ccccc4C=[N]1c1ccccc1N2C(=O)c1[n]3cccc1.OC
Title of publication	Structural, electron paramagnetic resonance and electron spin echo envelope modulation studies of oxovanadium(iv)‒amidate compounds containing monoanionic axial ligands: effect on the 51V-hyperfine coupling constants
Authors of publication	Tolis, Evangelos J.; Soulti, Kalliopi D.; Kabanos, Themistoklis A.; Raptopoulou, Catherine P.; Terzis, Aris; Deligiannakis, Yiannis
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	7
Pages of publication	601
a	17.07 ± 0.02 Å
b	9.82 ± 0.01 Å
c	11.51 ± 0.01 Å
α	90°
β	94.03 ± 0.04°
γ	90°
Cell volume	1925 ± 3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1213
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for all reflections	0.1923
Weighted residual factors for significantly intense reflections	0.1453
Goodness-of-fit parameter for all reflections	1.063
Goodness-of-fit parameter for significantly intense reflections	1.126
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
180222 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110854.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.	7110854.cif
95966	2014-01-28	cif/ Adding structures of 7110854 via cif-deposit CGI script.	7110854.cif