Crystallography Open Database

Information card for entry 4310677

Preview

Coordinates	4310677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 F6 I N4 P Ru
Calculated formula	C19 H26 F6 I N4 P Ru
SMILES	[Ru]123456(I)([cH]7[c]2([cH]1[cH]4[c]5([cH]67)C)C(C)C)=C1N(C=CN1C)CN1C=3N(C=C1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis and Reactivity of New Chelate-N-Heterocyclic Biscarbene Complexes of Ruthenium
Authors of publication	Macarena Poyatos; Elena Mas-Marzá; Mercedes Sanaú; Eduardo Peris
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1793 - 1798
a	12.111 ± 0.002 Å
b	13.081 ± 0.003 Å
c	15.513 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2457.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179145 (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 4/31/06.	4310677.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310677.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310677.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' ) &	4310677.cif
2165	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310677 via cif-deposit CGI script.	4310677.cif