Crystallography Open Database

Information card for entry 7027206

Preview

Coordinates	7027206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H56 B3 F45 N2 O4 W
Calculated formula	C78 H56 B3 F45 N2 O4 W
SMILES	[W](=O)(O[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(O[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)O[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC
Title of publication	Adducts of the Lewis acid [B(C6F5)3] with transition metal oxo compounds
Authors of publication	Barrado, Georgina; Doerrer, Linda; Green, Malcolm L. H.; Leech, Michael A.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	7
Pages of publication	1061
a	16.157 ± 0.001 Å
b	21.204 ± 0.001 Å
c	23.912 ± 0.001 Å
α	90°
β	92.731 ± 0.002°
γ	90°
Cell volume	8182.8 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0301
Goodness-of-fit parameter for significantly intense reflections	1.0941
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7027206.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027206.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 {}'	7027206.cif
95153	2014-01-28	cif/ Adding structures of 7027206, 7027207, 7027208 via cif-deposit CGI script.	7027206.cif