Crystallography Open Database

Information card for entry 7009462

Preview

Coordinates	7009462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H96 B2 Ir2 O P2
Calculated formula	C94 H95 B2 Ir2 O P2
SMILES	[Ir]12345([O](C)[Ir]6789([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]7([c]8([c]9([c]61C)C)C)C)C)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	dppm and hydrido-bridged dinuclear complexes of iridium. Synthesis and structures of [(IrCp*)2(μ-dppm)(μ-H)(μ-X)]2+ (X = Cl, OMe, OH, or H)
Authors of publication	Fujita, Ken-ichi; Hamada, Taro; Yamaguchi, Ryohei
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	12
Pages of publication	1931
a	26.481 ± 0.009 Å
b	11.13 ± 0.01 Å
c	27.771 ± 0.009 Å
α	90°
β	107.96 ± 0.03°
γ	90°
Cell volume	7786 ± 8 Å³
Cell temperature	291.2 K
Ambient diffraction temperature	291.2 K
Number of distinct elements	6
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	0.0399
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.037
Goodness-of-fit parameter for all reflections	1.277
Goodness-of-fit parameter for all reflections included in the refinement	1.28
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7009462.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7009462.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009462.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009462.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009462.cif