Crystallography Open Database

Information card for entry 4072271

Preview

Coordinates	4072271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H55 Hf Ir Si2
Calculated formula	C28 Hf Ir Si2
Title of publication	Synthesis and Reactivity of Early−Late Heterobimetallic Hydrides of Group 4 Metals and Iridium Supported by Mono(η5-C5Me5) Ancillary Ligands: Bimetallic Carbon−Hydrogen Bond Activation
Authors of publication	Oishi, Masataka; Kato, Takeshi; Nakagawa, Mayuko; Suzuki, Hiroharu
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	23
Pages of publication	6046
a	11.1075 ± 0.0008 Å
b	11.5985 ± 0.0007 Å
c	12.909 ± 0.0008 Å
α	87.188 ± 0.002°
β	83.846 ± 0.0019°
γ	82.685 ± 0.002°
Cell volume	1638.97 ± 0.18 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4072271.cif
178611	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/22.	4072271.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4072271.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 {}'	4072271.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072271.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072271.cif
44315	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072268, 4072269, 4072270, 4072271, 4072272 via cif-deposit CGI script.	4072271.cif