Crystallography Open Database

Information card for entry 4339795

Preview

Coordinates	4339795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H112 Al2 N2 O6
Calculated formula	C86 H112 Al2 N2 O6
SMILES	c12c(C)cc(cc2C[N]23[Al]45(O1)([O]1c6c(C)cc(C(C)(C)C)cc6C[N]67[Al]51(Oc1c(C)cc(C(C)(C)C)cc1C6)([O]4c1c(C)cc(C(C)(C)C)cc1C3)Oc1c(C)cc(C(C)(C)C)cc1C7)Oc1c(C)cc(cc1C2)C(C)(C)C)C(C)(C)C.c1ccccc1C.c1ccccc1C
Title of publication	Steric stabilization of a monomeric proalumatrane: experimental and theoretical studies.
Authors of publication	Su, Weiping; Kobayashi, Junji; Ellern, Arkady; Kawashima, Takayuki; Verkade, John G.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7953 - 7959
a	26.105 ± 0.005 Å
b	12.446 ± 0.003 Å
c	24.267 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7884 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1247
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2529
Weighted residual factors for all reflections included in the refinement	0.2753
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339795.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 {}'	4339795.cif
117545	2014-06-15	cif/ Adding structures of 4339795 via cif-deposit CGI script.	4339795.cif