Crystallography Open Database

Information card for entry 4111978

4111977 << 4111978 >> 4111979

Preview

Coordinates	4111978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 Cu2 I2 Mo O4 P Ru S3
Calculated formula	C18 H33 Cu2 I2 Mo O4 P Ru S3
SMILES	I[Cu]12[Mo]345([Cu](I)([S]4[Ru]46789([S]13)([P](OCC)(OCC)OCC)[c]1([c]9([c]8([c]7([c]6([c]41C)C)C)C)C)C)[S]25)=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	9.395 ± 0.004 Å
b	16.327 ± 0.007 Å
c	19.521 ± 0.009 Å
α	90°
β	95.777 ± 0.005°
γ	90°
Cell volume	2979 ± 2 Å³
Cell temperature	223.2 K
Number of distinct elements	9
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	0.0457
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4111978.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111978.cif
63595	2012-08-05	cif/ Adding structures of 4111978 via cif-deposit CGI script.	4111978.cif