Crystallography Open Database

Information card for entry 4332674

Preview

Coordinates	4332674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H60 Cl4 Fe2 S8
Calculated formula	C66 H60 Cl4 Fe2 S8
SMILES	S1C(=C(S[Fe]2341SC(c1ccc(cc1)C)=C([S]2[Fe]124(SC(c4ccc(cc4)C)=C(S1)c1ccc(cc1)C)SC(=C([S]32)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.ClCCl.C(Cl)Cl
Title of publication	Dinuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes: [FeIII2(L)4]n(n= 2−, 1−, 0, 1+)
Authors of publication	Patra, Apurba K.; Bill, Eckhard; Weyhermüller, Thomas; Stobie, Keira; Bell, Zoe; Ward, Michael D.; McCleverty, Jon A.; Wieghardt, Karl
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	16
Pages of publication	6541 - 6548
a	9.164 ± 0.006 Å
b	11.82 ± 0.005 Å
c	15.623 ± 0.012 Å
α	97.05 ± 0.04°
β	102.86 ± 0.05°
γ	107.81 ± 0.03°
Cell volume	1537.2 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179429 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/26.	4332674.cif
98471	2014-01-30	cif/ Adding structures of 4332674, 4332675 via cif-deposit CGI script.	4332674.cif