Crystallography Open Database

Information card for entry 4317690

Preview

Coordinates	4317690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 B2 Cl2 F8 Ir N3
Calculated formula	C26 H32 B2 Cl2 F8 Ir N3
SMILES	[Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	(η5-Pentamethylcyclopentadienyl)rhodium and -iridium Complexes with Weakly and Strongly Coordinating Anions: Isolation and First X-ray Molecular Structures of the Tris(solvent) Complexes [(C5Me5)M(acetone)2(H2O)][BF4]2 (M = Rh, Ir)
Authors of publication	Hani Amouri; Carine Guyard-Duhayon; Jacqueline Vaissermann; Marie Noelle Rager
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1397 - 1403
a	8.655 ± 0.003 Å
b	19.687 ± 0.007 Å
c	18.408 ± 0.005 Å
α	90°
β	94.17 ± 0.03°
γ	90°
Cell volume	3128.3 ± 1.8 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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 significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.0787
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	4317690.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4317690.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317690.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317690.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' ) &	4317690.cif
13968	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317690 via cif-deposit CGI script.	4317690.cif