Crystallography Open Database

Information card for entry 7015936

Preview

Coordinates	7015936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H72 Cl8 F42 N2 O12 W6
Calculated formula	C56 H72 Cl8 F42 N2 O12 W6
SMILES	[N+](CCCC)(CCCC)(CCCC)CCCC.[W]1234567([W]89%10%11%12%13([W]%14%15%16%171([Cl]2[W]12%18%194%17([Cl]%15[W]4%15%10%161([Cl]8%14)([W]5%112([Cl]%124)([Cl]6%18)([Cl]%19%15)([Cl]7%13)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)([Cl]39)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(F)(F)C(F)(F)F)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Highly luminescent complexes [Mo(6)X(8)(n-C(3)F(7)COO)(6)](2-) (X = Br, I).
Authors of publication	Sokolov, Maxim N.; Mihailov, Maxim A.; Peresypkina, Eugenia V.; Brylev, Konstantin A.; Kitamura, Noboru; Fedin, Vladimir P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	24
Pages of publication	6375 - 6377
a	12.4215 ± 0.0003 Å
b	17.936 ± 0.0006 Å
c	20.1925 ± 0.0006 Å
α	90°
β	103.296 ± 0.001°
γ	90°
Cell volume	4378.1 ± 0.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179863 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/59.	7015936.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 {}'	7015936.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7015936.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7015936.cif
21388	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7015934, 7015935, 7015936 via cif-deposit CGI script.	7015936.cif