Crystallography Open Database

Information card for entry 4313243

Preview

Coordinates	4313243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 B2 Zr
Calculated formula	C12 H22 B2 Zr
SMILES	[Zr]123456789%10([H][BH]([H]9)C)([H][BH]([H]%10)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Syntheses and Structures of Metallocene Methyltrihydroborate Derivativies: Cp2ZrCl{(μ-H)2BHCH3}, Cp2Zr{(μ-H)2BHCH3}2, and Cp2Ti{(μ-H)2BHCH3}
Authors of publication	Fu-Chen Liu; Ko-Yu Chen; Jung-Hua Chen; Gene-Hsian Lee; Shie-Ming Peng
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1758 - 1763
a	15.2949 ± 0.0004 Å
b	9.3417 ± 0.0002 Å
c	9.3211 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1331.8 ± 0.05 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
179188 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/32.	4313243.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 {}'	4313243.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313243.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313243.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4313243.cif
6312	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313243 via cif-deposit CGI script.	4313243.cif