Crystallography Open Database

Information card for entry 4336548

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Coordinates	4336548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H58 I8 Mo6 O12 P2
Calculated formula	C72 H58 I8 Mo6 O12 P2
SMILES	[I-]12[Mo]345678(C#CC(=O)OC)[I-]9[Mo]%10%11%12%13%145([I-]3[Mo]35%15%168%14([I-]8[Mo]%14%17%18%12%15([I-]%12[Mo]16%168%17([I]45)(C#CC(=O)OC)[Mo]279%13%18%12([I]%11%14)C#CC(=O)OC)([I]%103)C#CC(=O)OC)C#CC(=O)OC)C#CC(=O)OC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Alkynyl Complexes of High-Valence Clusters. Synthesis and Luminescence Properties of [Mo6I8(C\τbCC(O)OMe)6]2-, the First Complex with Exclusively Organometallic Outer Ligands in the Family of Octahedral {M6X8} Clusters
Authors of publication	Maxim N. Sokolov; Maxim A. Mikhailov; Konstantin A. Brylev; Alexander V. Virovets; Cristian Vicent; Nikolay B. Kompankov; Noboru Kitamura; Vladimir P. Fedin
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12477 - 12481
a	11.534 ± 0.0007 Å
b	13.0467 ± 0.0009 Å
c	13.4417 ± 0.0008 Å
α	87.947 ± 0.002°
β	88.88 ± 0.001°
γ	76.016 ± 0.002°
Cell volume	1961.4 ± 0.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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 all reflections	0.0972
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
179468 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/65.	4336548.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4336548.cif
102552	2014-02-21	cif/ Adding structures of 4336548 via cif-deposit CGI script.	4336548.cif