Crystallography Open Database

Information card for entry 4314071

Preview

Coordinates	4314071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H98 B2 Cl2 O2 P6 Ru2
Calculated formula	C98 H98 B2 Cl2 O2 P6 Ru2
SMILES	[B]12(c3ccccc3)C[P](c3ccccc3)([Ru]3([P](C1)(c1ccccc1)c1ccccc1)([P](C2)(c1ccccc1)c1ccccc1)[Cl][Ru]12([P](C[B](c4ccccc4)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Cl]3)c1ccccc1.O1CCCC1.O1CCCC1
Title of publication	The Strong-Field Tripodal Phosphine Donor, [PhB(CH2PiPr2)3]-, Provides Access to Electronically and Coordinatively Unsaturated Transition Metal Complexes
Authors of publication	Theodore A. Betley; Jonas C. Peters
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5074 - 5084
a	13.043 ± 0.0011 Å
b	13.1103 ± 0.0011 Å
c	13.5126 ± 0.0011 Å
α	71.899 ± 0.001°
β	67.271 ± 0.001°
γ	82.508 ± 0.001°
Cell volume	2025.6 ± 0.3 Å³
Cell temperature	96 ± 2 K
Ambient diffraction temperature	96 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.536
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
179209 (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 4/31/40.	4314071.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314071.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314071.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' ) &	4314071.cif
7143	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314071 via cif-deposit CGI script.	4314071.cif