Crystallography Open Database

Information card for entry 4072019

4072018 << 4072019 >> 4072020

Preview

Coordinates	4072019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 Cl3 Cr N5 O
Calculated formula	C20 H25 Cl3 Cr N5 O
SMILES	[Cr]12(Cl)(Cl)(Cl)[O](CC(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)c1ccccc1.N#CC
Title of publication	Highly Selective Chromium(III) Ethylene Trimerization Catalysts with [NON] and [NSN] Heteroscorpionate Ligands
Authors of publication	Zhang, Jun; Braunstein, Pierre; Hor, T. S. Andy
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	17
Pages of publication	4277
a	10.053 ± 0.001 Å
b	16.831 ± 0.0016 Å
c	13.9668 ± 0.0015 Å
α	90°
β	103.847 ± 0.002°
γ	90°
Cell volume	2294.5 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.076
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
178609 (current)	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 4/07/20.	4072019.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 {}'	4072019.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072019.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072019.cif
44176	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072018, 4072019 via cif-deposit CGI script.	4072019.cif