Crystallography Open Database

Information card for entry 4307552

Preview

Coordinates	4307552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H90 As6 Cu7 I7 Mo6 S9
Calculated formula	C60 H90 As6 Cu7 I7 Mo6 S9
SMILES	[I]12[Cu]34[I][Cu]13[S]1([Mo]356789%10%11([Mo]%12%13%14%15%16%17%181([As]3([As]5%12[S]7%14)[S]6%13)[c]1([c]%18([c]%17([c]%16([c]%151C)C)C)C)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[Cu]13[I]5[Cu]63([I]1)[I]1[Cu]37([I]([Cu]7([I]3)[S]34[Mo]4789%10%11%12%13([Mo]%14%15%16%17%18%19%203([As]4([As]7%14[S]9%16)[S]8%15)[c]3([c]%20([c]%19([c]%18([c]%173C)C)C)C)C)[c]3([c]%13([c]%12([c]%11([c]%103C)C)C)C)C)[Cu]251)[S]16[Mo]23456789([Mo]%10%11%12%13%14%15%161([As]2([As]3%10[S]4%11)[S]5%12)[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
Title of publication	Investigation into the Formation of Supramolecular Compounds from Mixed As/S-Ligand Complexes [(CpMo)2As2S3] (Cp = C5Me5) and Copper Halides
Authors of publication	Michael Pronold; Manfred Scheer; Joachim Wachter; Manfred Zabel
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1396 - 1400
a	15.6076 ± 0.0013 Å
b	16.0505 ± 0.0013 Å
c	21.119 ± 0.002 Å
α	100.382 ± 0.011°
β	93.589 ± 0.011°
γ	118.951 ± 0.009°
Cell volume	4484.1 ± 0.9 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.2008
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179113 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/75.	4307552.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307552.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307552.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.	4307552.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307552.cif