Crystallography Open Database

Information card for entry 7110640

Preview

Coordinates	7110640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H74 Cl3 Cu Fe3 N2 Se6
Calculated formula	C38 H74 Cl3 Cu Fe3 N2 Se6
SMILES	[Se]1([Fe]2([Se]([Fe]3([Se]([Fe]1([Se]([Cu]([Se]2C(C)C)[Se]3C(C)C)C(C)C)Cl)C(C)C)Cl)C(C)C)Cl)C(C)C.[N+](C)(C)(C)Cc1ccccc1.[N+](C)(C)(C)Cc1ccccc1
Title of publication	[NBnMe3]2[Fe2Cu4(SePri)8Cl2] and [NBnMe3]2[Fe3Cu(SePri)6Cl3], novel heterometallic chalcogenolate complexes with dodecahedral and octahedral selenium cages
Authors of publication	Lackmann, Jörg; Hauptmann, Ralf; Weißgräber, Stefan; Henkel, Gerald
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	19
Pages of publication	1995
a	10.89 ± 0.003 Å
b	12.191 ± 0.003 Å
c	41.782 ± 0.009 Å
α	90°
β	96.39 ± 0.02°
γ	90°
Cell volume	5513 ± 2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
180220 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06.	7110640.cif
95584	2014-01-28	cif/ Adding structures of 7110640, 7110641 via cif-deposit CGI script.	7110640.cif