Crystallography Open Database

Information card for entry 7025210

Preview

Coordinates	7025210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H32 Co2 N14 S4
Calculated formula	C42 H32 Co2 N14 S4
SMILES	c12[n]3n4c(C(c5ccccc5)=[N]5CCC[N]6[Co]45(SC#N)([n]4c(nc5C(c7ccccc7)=[N]7CCC[N](=C2c2ccccc2)[Co]37(n45)(SC#N)SC#N)C=6c2ccccc2)SC#N)n1
Title of publication	Two dicobalt(III) complexes of triazolate-containing [2+2] Schiff-base macrocycles coordinate thiocyanate ions via the sulfur atom.
Authors of publication	Kitchen, Jonathan A.; Brooker, Sally
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	14
Pages of publication	3358 - 3360
a	13.1752 ± 0.0012 Å
b	10.9929 ± 0.0009 Å
c	14.6516 ± 0.0013 Å
α	90°
β	103.864 ± 0.004°
γ	90°
Cell volume	2060.2 ± 0.3 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0687
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179958 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/52.	7025210.cif
92885	2014-01-12	cif/ Adding structures of 7025210, 7025211 via cif-deposit CGI script.	7025210.cif