Crystallography Open Database

Information card for entry 7112072

7112071 << 7112072 >> 7112073

Preview

Coordinates	7112072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H34 Cl N3 O5 Pd
Calculated formula	C19 H34 Cl N3 O5 Pd
SMILES	[Pd]123(O)([N]4(CC[N]1(CC[N]2(CC4)C)C)C)c1ccccc1C(C3)(C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Dioxygen activation by an organometallic Pd(II) precursor: formation of a Pd(IV)-OH complex and its C-O bond formation reactivity
Authors of publication	Fengrui Qu; Julia R. Khusnutdinova; Nigam P. Rath; Liviu M. Mirica
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3036
a	16.768 ± 0.005 Å
b	8.477 ± 0.002 Å
c	14.704 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2090.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112072.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 {}'	7112072.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112072.cif
104428	2014-03-11	cif/ Adding structures of 7112071, 7112072, 7112073, 7112074 via cif-deposit CGI script.	7112072.cif