Crystallography Open Database

Information card for entry 4316079

Preview

Coordinates	4316079.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Na(THF)2]{Fe4(mu3-S)4[N(TMS)2]4}
Chemical name	[Na(THF)2]{Fe4(mu3-S)4[N(TMS)2]4}
Formula	C32 H88 Fe4 N4 Na O2 S4 Si8
Calculated formula	C32 H88 Fe4 N4 Na O2 S4 Si8
SMILES	[Fe]123456[Fe]789%10(N([Si](C)(C)C)[Si](C)(C)C)[Fe]%11%121([S]6%10)(N([Si](C)(C)C)[Si](C)(C)C)[Fe]28([S]59)([S]7%11)(N([Si](C)(C)C)[Si](C)(C)C)[S]4%12[Na]([N]3([Si](C)(C)C)[Si](C)(C)C)([O]1CCCC1)[O]1CCCC1
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	12.3146 ± 0.0005 Å
b	21.7116 ± 0.0008 Å
c	22.7562 ± 0.001 Å
α	90°
β	96.605 ± 0.0013°
γ	90°
Cell volume	6043.9 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
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	0.1147
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	4316079.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316079.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316079.cif
9255	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316079 via cif-deposit CGI script.	4316079.cif