Crystallography Open Database

Information card for entry 4301700

Preview

Coordinates	4301700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H54 Ir2 Zr2
Calculated formula	C40 H4 Ir2 Zr2
SMILES	[c]12(C)[c]3(C)[c]4(C)[c]5(C)[c]1(C)[IrH2]12345[Zr]23456789([cH]%10[cH]5[cH]6[cH]7[cH]2%10)([cH]2[cH]9[cH]8[cH]4[cH]32)[IrH2]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)[Zr]234567891([cH]1[cH]5[cH]6[cH]7[cH]21)[cH]1[cH]8[cH]9[cH]4[cH]31
Title of publication	Zirconocene-Iridium Hydrido Complexes: Arene Carbon-Hydrogen Bond Activation and Formation of a Planar Square Zr2Ir2 Complex
Authors of publication	Masataka Oishi; Hiroharu Suzuki
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2349 - 2351
a	14.0819 ± 0.0009 Å
b	14.7967 ± 0.0008 Å
c	16.8374 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3508.3 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	0.886
Diffraction radiation wavelength	0.77 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179055 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/17.	4301700.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"	4301700.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301700.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301700.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4301700.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301700.cif