Crystallography Open Database

Information card for entry 4502383

Preview

Coordinates	4502383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H24 Mo N6 Ni S4
Calculated formula	C6 H24 Mo N6 Ni S4
SMILES	C1[NH2][Ni]23([NH2]CC[NH2]2)([NH2]CC[NH2]3)[NH2]C1.[Mo](=S)(=S)([S-])[S-]
Title of publication	Structure and Polymorphism in M(ethylenediamine)3MoS4(M = Mn, Co, Ni)
Authors of publication	Tian, Hengfeng; Iliff, Hadley A.; Moore, Lee J.; Oertel, Catherine M.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	2
Pages of publication	669
a	14.02 ± 0.005 Å
b	14.821 ± 0.007 Å
c	16.23 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3372 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4502383.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502383.cif
36376	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502382, 4502383, 4502384, 4502385 via cif-deposit CGI script.	4502383.cif