Crystallography Open Database

Information card for entry 4315414

Preview

Coordinates	4315414.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5
Formula	C71.5 H87 Cl F12 Ir O5 P2 Sb2
Calculated formula	C56.5 H52 Cl F12 Ir O5 P2 Sb2
Title of publication	Synthesis, Characterization, and Catalytic Properties of New Electrophilic Iridium(III) Complexes Containing the (R)-(+)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl Ligand
Authors of publication	Abdurrahman C. Atesin; Jing Zhang; Tulaza Vaidya; William W. Brennessel; Alison J. Frontier; Richard Eisenberg
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	4331 - 4342
a	21.483 ± 0.002 Å
b	21.483 ± 0.002 Å
c	33.421 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	15424 ± 4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	8
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4315414.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315414.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315414.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' ) &	4315414.cif
8569	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315414 via cif-deposit CGI script.	4315414.cif