Crystallography Open Database

Information card for entry 4111975

4111974 << 4111975 >> 4111976

Preview

Coordinates	4111975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 Cu I Mo O4 P Ru S3
Calculated formula	C18 H33 Cu I Mo O4 P Ru S3
SMILES	I[Cu]12[Mo]3([S][Ru]45678([S]13)([P](OCC)(OCC)OCC)[c]1([c]4([c]5([c]6([c]7([c]81C)C)C)C)C)C)(S2)=O
Title of publication	Synthesis and Crystal Structure of an Open Capsule-Type Octanuclear Heterometallic Sulfide Cluster with a Linked Incomplete Double Cubane Framework without an Intramolecular Inversion Center
Authors of publication	Bunsho Kure; Seiji Ogo; Daisuke Inoki; Hidetaka Nakai; Kiyoshi Isobe; Shunichi Fukuzumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	14366 - 14374
a	16.036 ± 0.009 Å
b	11.237 ± 0.006 Å
c	15.621 ± 0.009 Å
α	90°
β	93.755 ± 0.009°
γ	90°
Cell volume	2809 ± 3 Å³
Cell temperature	223.2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111975.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111975.cif
63592	2012-08-05	cif/ Adding structures of 4111975 via cif-deposit CGI script.	4111975.cif