Crystallography Open Database

Information card for entry 4330690

Preview

Coordinates	4330690.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(OH)CuCl(PyN2dien(Me3))]
Formula	C28 H33 Cl Cu N6 Ni O3
Calculated formula	C28 H33 Cl Cu N6 Ni O3
Title of publication	Synthesis of Binucleating Macrocycles and Their Nickel(II) Hydroxo- and Cyano-Bridged Complexes with Divalent Ions: Anatomical Variation of Ligand Features
Authors of publication	Xiaofeng Zhang; Deguang Huang; Yu-Sheng Chen; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11017 - 11029
a	7.8719 ± 0.0016 Å
b	19.078 ± 0.004 Å
c	17.542 ± 0.004 Å
α	90°
β	95.97 ± 0.03°
γ	90°
Cell volume	2620.2 ± 1 Å³
Cell temperature	15 ± 2 K
Ambient diffraction temperature	15 ± 2 K
Number of distinct elements	7
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	0.091
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179409 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/06.	4330690.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 {}'	4330690.cif
80145	2013-04-06	cif/ Adding structures of 4330690 via cif-deposit CGI script.	4330690.cif