Crystallography Open Database

Information card for entry 4339715

Preview

Coordinates	4339715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N5 Ni O7
Calculated formula	C20 H25 N5 Ni O7
SMILES	C1[NH]2CC[N]3[Ni]452([N](=Cc2c([OH]4)cccc2)CC[NH]5C1)Oc1c(C=3)cccc1.O.O.N(=O)(=O)[O-]
Title of publication	New [LNiII2]+ complexes incorporating 2-formyl or 2,6-diformyl-4-methyl phenol as inhibitors of the hydrolysis of the ligand L3-: Ni...Ni ferromagnetic coupling and S=2 ground states.
Authors of publication	Paital, Alok Ranjan; Wong, Wing Tak; Aromí, Guillem; Ray, Debashis
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5727 - 5733
a	13.571 ± 0.002 Å
b	14.106 ± 0.006 Å
c	23.625 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4523 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339715.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4339715.cif
117499	2014-06-15	cif/ Adding structures of 4339715 via cif-deposit CGI script.	4339715.cif