Crystallography Open Database

Information card for entry 4322360

Preview

Coordinates	4322360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C194 H218 B4 N16 Ru2 S6
Calculated formula	C194 H218 B4 N16 Ru2 S6
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[N]23CC[N]45CC[N]61Cc1c([S]7[Ru]8356[S](c3c(C2)ccc(c3)C(C)(C)C)[S]2c3c(C[N]56CC[N]9%10CC[N]%11(CC5)Cc5c([S]([S]8c8c(C4)ccc(c8)C(C)(C)C)[Ru]26%10%11[S]7c2c(C9)ccc(c2)C(C)(C)C)cc(cc5)C(C)(C)C)ccc(c3)C(C)(C)C)cc(cc1)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.N#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
Title of publication	Redox Chemistry of (1,4,7-Tris(4-tert-butyl-2-mercaptobenzyl)-1,4,7- triazacyclononane)ruthenium(III), [RuIIIL]: Synthesis and Characterization of [RuII2(L-L)](BPh4)4.10CH3CN and [LRuRuRuL](PF6)2.H2O
Authors of publication	Belén Albela; Eberhard Bothe; Oliver Brosch; Katsura Mochizuki; Thomas Weyhermüller; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	5131 - 5138
a	28.734 ± 0.005 Å
b	16.347 ± 0.003 Å
c	37.986 ± 0.007 Å
α	90°
β	102.35 ± 0.02°
γ	90°
Cell volume	17430 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for all reflections	0.1047
Weighted residual factors for significantly intense reflections	0.0965
Goodness-of-fit parameter for all reflections	1.109
Goodness-of-fit parameter for significantly intense reflections	1.149
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
179326 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/23.	4322360.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322360.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322360.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322360.cif
20631	2011-06-12	../uploads/cif-deposit/cod/cif Adding structures of 4322360 via cif-deposit CGI script.	4322360.cif