Crystallography Open Database

Information card for entry 7053567

Preview

Coordinates	7053567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H24 Cu3 F36 N3 O21 P3
Calculated formula	C39 H24 Cu3 F36 N3 O21 P3
SMILES	c1(nc(nc(n1)P(=[O][Cu]12(OC(=CC(C(F)(F)F)=[O]1)C(F)(F)F)[O]=C(C=C(C(F)(F)F)O2)C(F)(F)F)(OC)OC)P(=[O][Cu]12(OC(=CC(C(F)(F)F)=[O]1)C(F)(F)F)OC(=CC(C(F)(F)F)=[O]2)C(F)(F)F)(OC)OC)P(=[O][Cu]12([O]=C(C=C(C(F)(F)F)O1)C(F)(F)F)[O]=C(C=C(C(F)(F)F)O2)C(F)(F)F)(OC)OC
Title of publication	C3 symmetric tris(phosphonate)-1,3,5-triazine ligand: homopolymetallic complexes and its radical anion
Authors of publication	Maxim, Catalin; Matni, Adil; Geoffroy, Michel; Andruh, Marius; Hearns, Nigel G. R.; Clérac, Rodolphe; Avarvari, Narcis
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	10
Pages of publication	2319
a	11.5334 ± 0.0011 Å
b	12.8817 ± 0.0017 Å
c	23.9 ± 0.003 Å
α	76.767 ± 0.014°
β	77.375 ± 0.012°
γ	78.485 ± 0.014°
Cell volume	3330.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1803
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	0.724
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
180089 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35.	7053567.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 {}'	7053567.cif
93721	2014-01-13	cif/ Adding structures of 7053566, 7053567, 7053568, 7053569 via cif-deposit CGI script.	7053567.cif