Crystallography Open Database

Information card for entry 7010076

Preview

Coordinates	7010076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H50 F3 N O3 P4 Ru S
Calculated formula	C54 H50 F3 N O3 P4 Ru S
Title of publication	Synthesis and properties of iron-group hydrido-cyano complexes trans-[MH(CN)(L)2], M = Fe, Ru or Os, L = diphosphine, and their hydrogen, trifluoroboron and triphenylboron isocyanide derivatives of the type trans-[MH(CNH)(L)2]O3SCF3, trans-[MH(CNBX3)(L)2], X = F or Ph, and trans-[M(H2)(CNBF3)(dppp)2]BF4 [dppp = Ph2P(CH2)3PPh2]
Authors of publication	Rocchini, Eliana; Rigo, Pierluigi; Mezzetti, Antonio; Stephan, Tim; Morris, Robert H.; Lough, Alan J.; Forde, Cameron E.; Fong, Tina P.; Drouin, Samantha D.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	20
Pages of publication	3591
a	16.536 ± 0.004 Å
b	17.005 ± 0.002 Å
c	22.28 ± 0.008 Å
α	90°
β	96.73 ± 0.02°
γ	90°
Cell volume	6222 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0588
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
209453 (current)	2018-08-07	cif/7/ Removing duplicate rows from the ATOM_TYPE loop in entries 7001893, 7004102, 7004731, 7010073, 7010074, 7010075, 7010076, 7011626, 7011627, 7011628, 7011629, 7012893, 7017017.	7010076.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7010076.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 {}'	7010076.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010076.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010076.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7010076.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010076.cif