Crystallography Open Database

Information card for entry 4082795

Preview

Coordinates	4082795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H61 Al O2 S2
Calculated formula	C39 H61 Al O2 S2
SMILES	C[Al@]12[S]([C@@H]3[C@H](CCCCCC3)SCc3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C.C[Al@@]12[S]([C@H]3[C@@H](CCCCCC3)SCc3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C
Title of publication	Neutral Methyl and Cationic Aluminum Complexes Supported by atrans-1,2-Cyclooctanediyl-Bridged [OSSO]-Type Bis(phenolato) Ligand: Synthesis, Structures, and Use in Catalysis for Propylene Oxide Polymerization
Authors of publication	Nakata, Norio; Saito, Yusuke; Ishii, Akihiko
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	7
Pages of publication	1840
a	13.7442 ± 0.0012 Å
b	12.2936 ± 0.0011 Å
c	22.508 ± 0.002 Å
α	90°
β	92.952 ± 0.001°
γ	90°
Cell volume	3798 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0569
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	4082795.cif
178716	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/27.	4082795.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4082795.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 {}'	4082795.cif
109793	2014-04-17	cif/ Updating files of 4082795 Original log message: Adding full bibliography for 4082795.cif.	4082795.cif
109780	2014-04-17	cif/ (saulius@koala.ibt.lt) Restoring in bulk the COD CIFs that had their bibliographies update recently: svn merge -r109779:109651 . The problem was that: a) the COD deposition pipeline incorrectly folded some text fields; b) it removed last page number from some CIFs that had it before. An attempt to updated bibliographies will be repeated with corrected scripts.	4082795.cif
109658	2014-04-17	cif/ Updating files of 4082795 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-28993/cifs/4082795.cif.	4082795.cif
108665	2014-04-02	cif/ Adding structures of 4082795, 4082796 via cif-deposit CGI script.	4082795.cif