Crystallography Open Database

Information card for entry 7026848

Preview

Coordinates	7026848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H55 B2 Cl8 N16 Rh S4
Calculated formula	C34 H55 B2 Cl8 N16 Rh S4
SMILES	[Rh]1234([B](n5nc(cc5C)C)(n5nc(n(c5=[S]1)CC)C)n1nc(n(c1=[S]2)CC)C)[n]1n([BH](n2nc(n(c2=[S]3)CC)C)n2nc(n(c2=[S]4)CC)C)c(cc1C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Isomerism in rhodium(I) N,S-donor heteroscorpionates: ring substituent and ancillary ligand effects.
Authors of publication	Blagg, Robin J.; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Lusi, Matteo; Orpen, A. Guy; Ridgway, Benjamin M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	48
Pages of publication	11616 - 11627
a	20.179 ± 0.004 Å
b	15.811 ± 0.003 Å
c	17.133 ± 0.003 Å
α	90°
β	97.57 ± 0.03°
γ	90°
Cell volume	5418.6 ± 1.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.1119
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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.	7026848.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 {}'	7026848.cif
93616	2014-01-13	cif/ Adding structures of 7026840, 7026841, 7026842, 7026843, 7026844, 7026845, 7026846, 7026847, 7026848 via cif-deposit CGI script.	7026848.cif