Crystallography Open Database

Information card for entry 4060213

Preview

Coordinates	4060213.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cp2Zr(mu:hapto-2:hapto2-1,2,3-butatriene)Zr(PMe3)Cp2 6
Formula	C22 H30 Zr
Calculated formula	C22 H30 Zr
Title of publication	Synthesis and Structure of 1-Zirconacyclopent-3-yne Complexes without Substituents Adjacent to the Triple Bond
Authors of publication	Noriyuki Suzuki; Naoto Aihara; Hidemichi Takahara; Takaaki Watanabe; Masakazu Iwasaki; Masahiko Saburi; Daisuke Hashizume; Teiji Chihara
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	60 - 61
a	26.7687 ± 0.0011 Å
b	8.7564 ± 0.0003 Å
c	8.0887 ± 0.0004 Å
α	90°
β	91.063 ± 0.002°
γ	90°
Cell volume	1895.64 ± 0.14 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178491 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/02.	4060213.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4060213.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4060213.cif
64510	2012-08-17	cif/4 Completing/fixing bibliographic data for some JACS-2004 files that appeared wrongly as published in Organometallics	4060213.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060213.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4060213.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4060213.cif
113	2008-02-13	25 files corrected.	4060213.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4060213.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060213.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4060213.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4060213.cif