Crystallography Open Database

Information card for entry 4309462

Preview

Coordinates	4309462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H66 Cs2 N12 Ni12 O40 S12
Calculated formula	C72 H56 Cs2.02 N12 Ni12 O39.98 S12
Title of publication	Isolated Magnetic Clusters of Co(II) and Ni(II) within 3-Dimensional Organic Frameworks of 6-Mercaptonicotinic Acid: Unique Structural Topologies Based on Selectivity for Hard and Soft Coordination Environments
Authors of publication	Simon M. Humphrey; Richard A. Mole; Mary McPartlin; Eric J. L. McInnes; Paul T. Wood
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	5981 - 5983
a	19.0136 ± 0.0003 Å
b	19.0136 ± 0.0003 Å
c	8.5131 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	2665.31 ± 0.09 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179132 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/94.	4309462.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309462.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309462.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).	4309462.cif