Crystallography Open Database

Information card for entry 4314922

Preview

Coordinates	4314922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H40 Cl9 Fe2 N4 O6 Ru2
Calculated formula	C50 H40 Cl9 Fe2 N4 O6 Ru2
SMILES	[Ru]1234([Ru](Cl)([O]=C([c]56[Fe]789%10%11%12%13([cH]5[cH]7[cH]8[cH]69)[cH]5[cH]%13[cH]%12[cH]%11[cH]%105)O1)(OC(=[O]2)[c]12[Fe]56789%10%11([cH]1[cH]5[cH]6[cH]27)[cH]1[cH]%11[cH]%10[cH]9[cH]81)([N](=CN3c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1)N(C=[N]4c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1)[OH]C.OC
Title of publication	Fc-Fc Electronic Interaction through Equatorial Pathways of a Diruthenium Core
Authors of publication	Darryl A. Boyd; Robert J. Crutchley; Phillip E. Fanwick; Tong Ren
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1322 - 1324
a	11.8533 ± 0.0004 Å
b	20.6367 ± 0.0006 Å
c	21.9307 ± 0.0005 Å
α	90°
β	90.151 ± 0.002°
γ	90°
Cell volume	5364.5 ± 0.3 Å³
Cell temperature	150 ± 0.02 K
Ambient diffraction temperature	150 ± 0.02 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	0.054
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CU-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179229 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/49.	4314922.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314922.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314922.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314922.cif
8065	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314922 via cif-deposit CGI script.	4314922.cif