Crystallography Open Database

Information card for entry 4309461

Preview

Coordinates	4309461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H42 N8 Ni9 O26 S8
Calculated formula	C48 H42 N8 Ni9 O26 S8
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	13.9938 ± 0.0002 Å
b	13.9938 ± 0.0002 Å
c	62.1034 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	12161.5 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
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.	4309461.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309461.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309461.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).	4309461.cif