Crystallography Open Database

Information card for entry 4338801

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Coordinates	4338801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H63 Cl5 Ir2 Si Zr
Calculated formula	C43 H63 Cl5 Ir2 Si Zr
SMILES	[c]12([c]3([c]4(C)[Zr]513(Cl)(Cl)(Cl)([c]2([c]45C)C)Cl)C)[Si](C)(Cl)C.[c]12([c]3([c]4([c]5([c]1(C)[Ir]1672345[H][Ir]23457([H]1)([H]6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C)C)C)C.c1ccccc1.c1ccccc1
Title of publication	A study on zr-ir multiple bonding active for C-h bond cleavage.
Authors of publication	Oishi, Masataka; Oshima, Masato; Suzuki, Hiroharu
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	13
Pages of publication	6634 - 6654
a	19.2725 ± 0.0005 Å
b	18.0881 ± 0.0005 Å
c	13.6614 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4762.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179491 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/88.	4338801.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 {}'	4338801.cif
121155	2014-08-05	cif/ Updating files of 4338782, 4338783, 4338784, 4338785, 4338786, 4338787, 4338788, 4338789, 4338790, 4338791, 4338792, 4338793, 4338794, 4338795, 4338796, 4338797, 4338798, 4338799, 4338800, 4338801, 4338802, 4338803, 4338804, 4338805, 4338806 Original log message: Adding full bibliography for 4338782--4338806.cif.	4338801.cif
116380	2014-06-11	cif/ Adding structures of 4338782, 4338783, 4338784, 4338785, 4338786, 4338787, 4338788, 4338789, 4338790, 4338791, 4338792, 4338793, 4338794, 4338795, 4338796, 4338797, 4338798, 4338799, 4338800, 4338801, 4338802, 4338803, 4338804, 4338805, 4338806 via cif-deposit CGI script.	4338801.cif