Crystallography Open Database

Information card for entry 1514994

Preview

Coordinates	1514994.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[SiP(iPr)3]Ni-CO}{BArF}
Formula	C69 H66 B Cl F24 Ni O P3 Si
Calculated formula	C68.873 H66 B Cl0.127 F24 Ni O0.873 P3 Si
SMILES	[Ni]123([Si](c4c([P]1(C(C)C)C(C)C)cccc4)(c1c([P]2(C(C)C)C(C)C)cccc1)c1c([P]3(C(C)C)C(C)C)cccc1)C#[O].[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Title of publication	Thermally stable N2 and H2 adducts of cationic nickel(ii)
Authors of publication	Tsay, Charlene; Peters, Jonas C.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1313
a	26.3375 ± 0.0011 Å
b	19.5435 ± 0.0008 Å
c	27.2078 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	14004.6 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514994.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 {}'	1514994.cif
110835	2014-04-20	cif/ Adding structures of 1514991, 1514992, 1514993, 1514994, 1514995, 1514996, 1514997 via cif-deposit CGI script.	1514994.cif