Crystallography Open Database

Information card for entry 2229885

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Structure parameters

Chemical name	[4-Bromo-<i>N</i>-(pyridin-2-ylmethylidene)aniline- κ^2^<i>N</i>,<i>N</i>']bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato- κ^2^<i>O</i>,<i>O'</i>)nickel(II)
Formula	C22 H11 Br F12 N2 Ni O4
Calculated formula	C22 H11 Br F12 N2 Ni O4
SMILES	[Ni]123([N](c4ccc(Br)cc4)=Cc4[n]1cccc4)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F
Title of publication	[4-Bromo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-κ^2^<i>N</i>,<i>N</i>']bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Authors of publication	Harding, Phimphaka; Harding, David J.; Soponrat, Nitisastr; Adams, Harry
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	m404 - m405
a	31.251 ± 0.008 Å
b	10.006 ± 0.003 Å
c	17.653 ± 0.005 Å
α	90°
β	103.952 ± 0.005°
γ	90°
Cell volume	5357 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181219 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98.	2229885.cif 2229885.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2229885.cif 2229885.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229885.cif 2229885.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2229885.cif 2229885.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229885.cif 2229885.hkl
19531	2011-05-17	hkl/2/ Adding Fobs data for the latest IUCr deposition.	2229885.cif 2229885.hkl
19364	2011-05-06	../uploads/cif-deposit/cod/cif Adding structures of 2229885 via cif-deposit CGI script.	2229885.cif