Crystallography Open Database

Information card for entry 4316080

Preview

Coordinates	4316080.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Na(THF)2]2{Fe4(mu3-S)4[N(TMS)2]4}
Chemical name	[Na(THF)2]2{Fe4(mu3-S)4[N(TMS)2]4}
Formula	C40 H104 Fe4 N4 Na2 O4 S4 Si8
Calculated formula	C40 H104 Fe4 N4 Na2 O4 S4 Si8
SMILES	C[Si](C)([N]1([Fe]23[S]4([Fe]5(N([Si](C)(C)C)[Si](C)(C)C)[S]2[Fe]26[S]3[Fe]4([S]52[Na]([O]2CCCC2)([O]2CCCC2)[N]6([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Na]1([O]1CCCC1)[O]1CCCC1)[Si](C)(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	24.1957 ± 0.0006 Å
b	11.7829 ± 0.0004 Å
c	24.7025 ± 0.0009 Å
α	90°
β	96.766 ± 0.0018°
γ	90°
Cell volume	6993.5 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
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.	4316080.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316080.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316080.cif
9256	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316080 via cif-deposit CGI script.	4316080.cif