Crystallography Open Database

Information card for entry 4303155

Preview

Coordinates	4303155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H68 Br4 Cu4 P4 S4 Sn
Calculated formula	C76 H68 Br4 Cu4 P4 S4 Sn
SMILES	[Sn]12345[S]6CC[S]3[Cu]3([P](c7ccccc7)(c7ccccc7)c7ccccc7)[Br]5[Cu]([P](c5ccccc5)(c5ccccc5)c5ccccc5)([S]1CC[S]2[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Br]4[Cu]6([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Br]1)[Br]3
Title of publication	Heterometallic Aggregates of Copper(I) with Metalloligand Sn(edt)2 (edt = ethane-1,2-dithiolate): Syntheses and Structures of [Sn(edt)2Cl(μ-I)(μ3-I)(CuPPh3)3], [Sn(edt)2(μ-Br)2(μ3-Br)2(CuPPh3)4], and [{Sn(edt)2}3(μ-OH)3Cu5(PPh3)8][PF6]2
Authors of publication	Yan-Gong Han; Chao Xu; Taike Duan; Fang-Hui Wu; Qian-Feng Zhang; Wa-Hung Leung
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8796 - 8802
a	19.8088 ± 0.0002 Å
b	19.3467 ± 0.0002 Å
c	20.2052 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	7743.34 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
179069 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/31.	4303155.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303155.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303155.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4303155.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303155.cif