Crystallography Open Database

Information card for entry 4072065

4072064 << 4072065 >> 4072066

Preview

Coordinates	4072065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H78 Al3 Cr N4 P2
Calculated formula	C41 H78 Al3 Cr N4 P2
SMILES	[Cr]12([P]3(N(c4c(cccc4C(C)C)C(C)C)[Al]([N]23C(C)(C)C)(C)C)C)C[Al]2(N(c3c(cccc3C(C)C)C(C)C)[P]([N]12C(C)(C)C)([Al](C)(C)C)C)C
Title of publication	Preparation and Characterization of a Switchable Single-Component Chromium Trimerization Catalyst
Authors of publication	Albahily, Khalid; Al-Baldawi, Danya; Gambarotta, Sandro; Duchateau, Robbert; Koç, Ece; Burchell, Tara J.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	21
Pages of publication	5708
a	18.9199 ± 0.0016 Å
b	14.762 ± 0.0012 Å
c	18.1352 ± 0.0015 Å
α	90°
β	102.767 ± 0.001°
γ	90°
Cell volume	4939.9 ± 0.7 Å³
Cell temperature	201 ± 2 K
Ambient diffraction temperature	201 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1579
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4072065.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 {}'	4072065.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072065.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072065.cif
44207	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072065 via cif-deposit CGI script.	4072065.cif