Crystallography Open Database

Information card for entry 1517865

Preview

Coordinates	1517865.cif

Structure parameters

Formula	C13 H36 Mo2 N2 Na2 O14 S2
Calculated formula	C13 Mo2 N2 Na2 O14 S2
SMILES	C1(C)(C)[C@H]2C(=O)O[Mo]([NH2]2)([OH2])(=O)(S1)O[Mo]12([NH2][C@@H](C(C)(S2)C)C(=O)O1)=O.O.CO.[Na+].CO.[Na+].O.CO.O.C1(C)(C)[C@@H]2C(=O)O[Mo]([NH2]2)([OH2])(=O)(S1)O[Mo]12([NH2][C@H](C(C)(S2)C)C(=O)O1)=O.O.CO.[Na+].CO.[Na+].O.CO.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	9.962 ± 0.004 Å
b	12.222 ± 0.007 Å
c	13.953 ± 0.007 Å
α	114.27 ± 0.04°
β	104.55 ± 0.04°
γ	95.63 ± 0.04°
Cell volume	1459.5 ± 1.5 Å³
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.078
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.	1517865.cif
124439	2014-09-30	cif/ Adding structures of 1517865 via cif-deposit CGI script.	1517865.cif