Crystallography Open Database

Information card for entry 4341841

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Coordinates	4341841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H52 Na4 O39 Ru2 Ta6
Calculated formula	C12 H12 Na4 O39 Ru2 Ta6
SMILES	[Na+].O.[Na+].O.[O]12345[Ta]678(=O)[O]9[Ru]%10%11%12%13%14%15([O]%16[Ta]%171(=O)(O[Ta]13([O]3[Ru]%18%19%20%21%22%23([cH]%24[cH]%21[cH]%22[cH]%20[cH]%18[cH]%23%24)[O]%18[Ta]23(=O)(O%17)O[Ta]59%16(=O)O[Ta]4%18([O]1%19)(=O)O8)(=O)O7)[O]6%10)[cH]1[cH]%14[cH]%15[cH]%11[cH]%13[cH]%121.O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Coordination-Induced Condensation of [Ta6O19](8-): Synthesis and Structure of [{(C6H6)Ru}2Ta6O19](4-) and [{(C6H6)RuTa6O18}2(μ-O)](10-)
Authors of publication	Abramov, P. A.; Sokolov, M. N.; Floquet, S.; Haouas, M.; Taulelle, F.; Cadot, E.; Peresypkina, E. V.; Virovets, A. V.; Vicent, C.; Kompankov, N. B.; Zhdanov, A. A.; Shuvaeva, O. V.; Fedin, V. P.
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141203085652001
a	24.7985 ± 0.0011 Å
b	9.9374 ± 0.0005 Å
c	9.7075 ± 0.0005 Å
α	90°
β	107.917 ± 0.002°
γ	90°
Cell volume	2276.23 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
179521 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18.	4341841.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 {}'	4341841.cif
128246	2014-12-06	cif/ Adding structures of 4341840, 4341841 via cif-deposit CGI script.	4341841.cif