Crystallography Open Database

Information card for entry 7112181

Preview

Coordinates	7112181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Fe N12 O2 Pd S2
Calculated formula	C18 H12 Fe N12 O2 Pd S2
Title of publication	Spin crossover intermediate plateau stabilization in a flexible 2-D Hofmann-type coordination polymer
Authors of publication	Y. Maximilian Klein; Natasha F. Sciortino; Florence Ragon; Catherine E. Housecroft; Cameron J. Kepert; Suzanne M. Neville
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3838
a	7.4566 ± 0.0011 Å
b	13.554 ± 0.003 Å
c	14.747 ± 0.003 Å
α	69.852 ± 0.009°
β	90.053 ± 0.008°
γ	74.024 ± 0.009°
Cell volume	1337.6 ± 0.5 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
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 all reflections	0.0956
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1684
Weighted residual factors for all reflections included in the refinement	0.2035
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112181.cif
107510	2014-03-20	cif/ Adding structures of 7112179, 7112180, 7112181 via cif-deposit CGI script.	7112181.cif