Crystallography Open Database

Information card for entry 7207679

7207678 << 7207679 >> 7207680

Preview

Coordinates	7207679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 Fe2 N16 O2 S4
Calculated formula	C38 H32 Fe2 N16 O2 S4
SMILES	c1cc2c3[n]4c(c5[n]([nH]cc5)[Fe]4([n]2[nH]1)([n]1ccc(cc1)c1cc[n](cc1)[Fe]12([n]4c(c5cc[nH][n]15)cccc4c1[n]2[nH]cc1)(N=C=S)N=C=S)(N=C=S)N=C=S)ccc3.OC.OC
Title of publication	High-pressure spin-crossover in a dinuclear Fe(ii) complex.
Authors of publication	Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	5265 - 5271
a	15.67 ± 0.007 Å
b	8.175 ± 0.01 Å
c	18.648 ± 0.007 Å
α	90°
β	110.21 ± 0.05°
γ	90°
Cell volume	2242 ± 3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1461
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.2391
Weighted residual factors for all reflections included in the refinement	0.2896
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7207679.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207679.cif
52066	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207679, 7207680, 7207681, 7207682, 7207683, 7207684 via cif-deposit CGI script.	7207679.cif