Crystallography Open Database

Information card for entry 4340411

Preview

Coordinates	4340411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H71 Mo3 O27 Rh S8
Calculated formula	C38 H43 Mo3 O27 Rh S8
SMILES	[Rh]123456([S]7[Mo]89%10([Mo]%11%12([Mo]78([S]9%12)([S]3%11)([OH2])([OH2])[OH2])([S]1%10)([OH2])[OH2])([OH2])([OH2])[OH2])[c]1([c]4([c]5([c]6([c]21C)C)C)C)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O.O.O.O.O.O.O
Title of publication	Synthesis and characterization of a twin Cubane-type molybdenum-rhodium-sulfur cluster, [{Mo3RhCp*S4(H2O)7(O)}2]8+. X-ray structure of [{Mo3RhCpS4(H2O7O}2](CH3C6H4SO3)(8).14H2O.
Authors of publication	Akashi, Haruo; Isobe, Kiyoshi; Shibahara, Takashi
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	10
Pages of publication	3494 - 3498
a	12.2631 ± 0.0008 Å
b	15.911 ± 0.001 Å
c	17.389 ± 0.003 Å
α	63.704 ± 0.003°
β	78.688 ± 0.002°
γ	81.038 ± 0.002°
Cell volume	2973.5 ± 0.6 Å³
Cell temperature	93.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
210285 (current)	2018-09-01	cif/ Updating bibliography in entries 1100716, 4340411. Marking entry 4340411 as a duplicate of entry 1100716.	4340411.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4340411.cif
119836	2014-07-09	cif/ Adding structures of 4340411 via cif-deposit CGI script.	4340411.cif