Crystallography Open Database

Information card for entry 4069158

Preview

Coordinates	4069158.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dicarbonyl(triphenylphosphane)[(eta-6-4b,5,6,7,8,8a)-1-tert-butyldimethyl- siloxy-2,3-diethyl-4-methoxyphenanthrene]chromium
Formula	C45 H49 Cr O4 P Si
Calculated formula	C45 H49 Cr O4 P Si
SMILES	[Cr]12345(C#[O])(C#[O])([P](c6ccccc6)(c6ccccc6)c6ccccc6)[c]67ccc8c(c(c(c(OC)c8[c]57[cH]4[cH]3[cH]2[cH]16)CC)CC)O[Si](C)(C)C(C)(C)C
Title of publication	P-Coligand Tuning of the Haptotropic Metal Migration in Phenanthrene Chromium Complexes
Authors of publication	Joistgen, Oliver; Pfletschinger, Anja; Ciupka, Jan; Dolg, Michael; Nieger, Martin; Schnakenburg, Gregor; Fröhlich, Roland; Kataeva, Olga; Dötz, Karl Heinz
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3473
a	8.9334 ± 0.0003 Å
b	14.0088 ± 0.0005 Å
c	17.0355 ± 0.0008 Å
α	88.58 ± 0.002°
β	75.167 ± 0.002°
γ	73.085 ± 0.002°
Cell volume	1968.88 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
178580 (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 4/06/91.	4069158.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 {}'	4069158.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069158.cif
40155	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069154, 4069155, 4069156, 4069157, 4069158 via cif-deposit CGI script.	4069158.cif