Crystallography Open Database

Information card for entry 4313927

Preview

Coordinates	4313927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 B F3 N7 O6 P Ru S
Calculated formula	C37 H44 B F3 N7 O6 P Ru S
Title of publication	Octahedral Ru(II) Amido Complexes TpRu(L)(L')(NHR) (Tp = Hydridotris(pyrazolyl)borate; L = L' = P(OMe)3 or PMe3 or L = CO and L' = PPh3; R = H, Ph, ortBu): Synthesis, Characterization, and Reactions with Weakly Acidic C-H Bonds
Authors of publication	David Conner; K. N. Jayaprakash; Michael B. Wells; Selena Manzer; T. Brent Gunnoe; Paul D. Boyle
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4759 - 4772
a	10.802 ± 0.0017 Å
b	30.137 ± 0.004 Å
c	12.5009 ± 0.0012 Å
α	90°
β	97.419 ± 0.01°
γ	90°
Cell volume	4035.5 ± 0.9 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.039
Weighted residual factors for significantly intense reflections	0.039
Goodness-of-fit parameter for significantly intense reflections	1.47
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4313927.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4313927.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313927.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313927.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' ) &	4313927.cif
6999	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313927 via cif-deposit CGI script.	4313927.cif