Crystallography Open Database

Information card for entry 4080923

Preview

Coordinates	4080923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H47 Cl3 F12 N6 P2 Rh2
Calculated formula	C34 H47 Cl3 F12 N6 P2 Rh2
SMILES	[Rh]123456([Cl][Rh]789%10%11([n]%12n1c(CN1C=2N(C=C1)C)cc%12CN1C=7N(C=C1)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Pyrazolato-Bridged Dinuclear Complexes of Ruthenium(II) and Rhodium(III) with N-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Electrochemical Properties
Authors of publication	Reindl, Stefan A.; Pöthig, Alexander; Drees, Markus; Bechlars, Bettina; Herdtweck, Eberhardt; Herrmann, Wolfgang A.; Kühn, Fritz E.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4082
a	19.4408 ± 0.0012 Å
b	14.6358 ± 0.0009 Å
c	17.6206 ± 0.0012 Å
α	90°
β	114.909 ± 0.002°
γ	90°
Cell volume	4547.2 ± 0.5 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 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	0.046
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178698 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/09.	4080923.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4080923.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 {}'	4080923.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4080923.cif
87950	2013-08-27	cif/ Adding structures of 4080921, 4080922, 4080923, 4080924 via cif-deposit CGI script.	4080923.cif