Crystallography Open Database

Information card for entry 4316078

Preview

Coordinates	4316078.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe4(mu3-S)4[N(TMS)2]4
Chemical name	Fe4(mu3-S)4[N(TMS)2]4
Formula	C24 H72 Fe4 N4 S4 Si8
Calculated formula	C24 H72 Fe4 N4 S4 Si8
SMILES	[Fe]12([S]3[Fe]4([S]2[Fe]2([S]1[Fe]3([S]24)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
Title of publication	[Fe4S4]q Cubane Clusters (q= 4+, 3+, 2+) with Terminal Amide Ligands
Authors of publication	Christopher R. Sharp; Jeremiah S. Duncan; Sonny C. Lee
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6697 - 6705
a	14.9406 ± 0.0006 Å
b	12.5027 ± 0.0005 Å
c	27.2026 ± 0.0008 Å
α	90°
β	97.901 ± 0.002°
γ	90°
Cell volume	5033.1 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0748
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections	0.1127
Weighted residual factors for significantly intense reflections	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179240 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/60.	4316078.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316078.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316078.cif
9254	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316078 via cif-deposit CGI script.	4316078.cif