Crystallography Open Database

Information card for entry 1505722

Preview

Coordinates	1505722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H49 Cl N12 Ni2 O6
Calculated formula	C18 H24.5 Cl0.5 N6 Ni O3.5
Title of publication	Competing magnetic interactions in a dinuclear Ni(II) complex: antiferromagnetic O-H...O moiety and ferromagnetic N3- ligand.
Authors of publication	Sarkar, Sumana; Datta, Ayan; Mondal, Amrita; Chopra, Deepak; Ribas, Joan; Rajak, Kajal Krishna; Sairam S M, Sairam; Pati, Swapan K.
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	1
Pages of publication	12 - 15
a	16.345 ± 0.004 Å
b	17.334 ± 0.004 Å
c	14.973 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4242.2 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b n a
Hall space group symbol	-P 2ac 2b
Residual factor for all reflections	0.1434
Residual factor for significantly intense reflections	0.1057
Weighted residual factors for significantly intense reflections	0.1991
Weighted residual factors for all reflections included in the refinement	0.2139
Goodness-of-fit parameter for all reflections included in the refinement	1.283
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.	1505722.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505722.cif
47678	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505722 via cif-deposit CGI script.	1505722.cif