Crystallography Open Database

Information card for entry 4310226

Preview

Coordinates	4310226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 Cl2 N4 Ni O11
Calculated formula	C24 H36 Cl2 N4 Ni O11
SMILES	[Ni]123456[O]7CC[O]2CC[N]3(CC[O]4CC[N]1(Cc1c(cccc1)[NH2]5)CC7)Cc1ccccc1[NH2]6.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Electronic Structure Study of Seven-Coordinate First-Row Transition Metal Complexes Derived from 1,10-Diaza-15-crown-5: A Successful Marriage of Theory with Experiment
Authors of publication	Carlos Platas-Iglesias; Lea Vaiana; David Esteban-Gómez; Fernando Avecilla; José Antonio Real; Andrés de Blas; Teresa Rodríguez-Blas
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	9704 - 9713
a	18.122 ± 0.004 Å
b	12.746 ± 0.004 Å
c	12.378 ± 0.004 Å
α	90°
β	92.354 ± 0.017°
γ	90°
Cell volume	2856.7 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1113
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179141 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/02.	4310226.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310226.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310226.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.	4310226.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310226.cif