Crystallography Open Database

Information card for entry 4339714

Preview

Coordinates	4339714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 N4 Ni2 O10.5
Calculated formula	C36 H34 N4 Ni2 O10.5
SMILES	c12ccccc1C=[N]1CC[N]34CC[N]56C3c3ccccc3[O]3[Ni]714(O2)[O]1c2c(C=[O]7)cc(cc2C=[O][Ni]2631[N](CC5)=Cc1ccccc1O2)C.O.O.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	19.923 ± 0.002 Å
b	19.923 ± 0.002 Å
c	18.511 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7347.5 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.149
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
268283 (current)	2021-08-30	cif/4: Fixing Z values and formulae	4339714.cif
179500	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.	4339714.cif
117498	2014-06-15	cif/ Adding structures of 4339714 via cif-deposit CGI script.	4339714.cif