Crystallography Open Database

Information card for entry 7022755

Preview

Coordinates	7022755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 F9 N6 O17 Re Ru S3
Calculated formula	C18 H33 F9 N6 O17 Re Ru S3
SMILES	[Ru]([N]#C[Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])([NH3])([NH3])([NH3])([NH3])[NH3].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O=C(C)C.O=C(C)C.O=C(C)C
Title of publication	Solvent and metal dependent (1)H NMR hyperfine shifts in paramagnetic pentaamminemetal cyanide-bridged mixed-valence complexes.
Authors of publication	Laidlaw, William Michael; Thompson, Amber L.; Denning, Robert Gordon
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	13
Pages of publication	4695 - 4703
a	13.4126 ± 0.0002 Å
b	16.0697 ± 0.0002 Å
c	18.8013 ± 0.0002 Å
α	90°
β	91.95 ± 0.0005°
γ	90°
Cell volume	4050.02 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for all reflections	0.0646
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	0.9899
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7022755.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 {}'	7022755.cif
90336	2013-11-17	cif/ Adding structures of 7022755, 7022756 via cif-deposit CGI script.	7022755.cif