Crystallography Open Database

Information card for entry 1517702

Preview

Coordinates	1517702.cif

Structure parameters

Formula	C72 H70 N8 Ni2 O30
Calculated formula	C72 H70 N8 Ni2 O30
SMILES	[Ni]123([O]=C(O1)[C@H](CC(=O)O)[C@@H](C1=[O][Ni]45(O1)([n]1cccc6ccc7ccc[n]5c7c16)[n]1cccc6ccc5ccc[n]4c5c16)CC(=O)O)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2ccc4ccc[n]3c4c12.OC(=O)C[C@@H](C(=O)O)[C@@H](C(=O)O)CC(=O)[O-].O.O.O.OC(=O)C[C@H](C(=O)O)[C@H](C(=O)O)CC(=O)[O-].O.O.O
Title of publication	Novel topological supramolecular architectures based on partially protonated butane-1,2,3,4-tetracarboxylato complexes: Synthesis, structures and magnetic properties
Authors of publication	Hong-Lin Zhu; Jin-Li Qi; Jian-Li Lin; Wei Xu; Jiang Wu; Yue-Qing Zheng
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	49 - 57
a	10.793 ± 0.002 Å
b	12.864 ± 0.003 Å
c	13.536 ± 0.003 Å
α	80.83 ± 0.03°
β	79.02 ± 0.03°
γ	87.53 ± 0.03°
Cell volume	1821.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1573
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.24
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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.	1517702.cif
123758	2014-09-12	cif/ Adding structures of 1517702 via cif-deposit CGI script.	1517702.cif