Crystallography Open Database

Information card for entry 1517862

Preview

Coordinates	1517862.cif

Structure parameters

Formula	C22 H56 N6 Ni4 O18 S6 Tl2
Calculated formula	C22 N6 Ni4 O18 S6 Tl2
SMILES	[Tl+].[Tl+].[Ni]([OH2])([OH2])([OH2])([OH2])(N=C=S)N=C=S.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Ni]12([NH2][C@H](C(S1)(C)C)C(=O)[O-])SC(C)(C)[C@H]([NH2]2)C(=O)[O-].[Ni]12([NH2][C@@H](C(S1)(C)C)C(=O)[O-])SC(C)(C)[C@@H]([NH2]2)C(=O)[O-]
Title of publication	Penicillamine complexes of nickel, chromium, and molybdenum - structural particularity and biological/medical relevance
Authors of publication	Muller, A.; Johannes, K. U.; Straube, M.; Krickemeyer, R.; Bogge, H.
Journal of publication	Zeitschrift fuer Anorganische und Allgemeine Chemie
Year of publication	1993
Journal volume	619
Pages of publication	1037 - 1046
a	14.846 ± 0.004 Å
b	13.587 ± 0.004 Å
c	12.047 ± 0.003 Å
α	90°
β	103.75 ± 0.02°
γ	90°
Cell volume	2360.4 ± 1.1 Å³
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.037
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517862.cif
124436	2014-09-30	cif/ Adding structures of 1517862 via cif-deposit CGI script.	1517862.cif