Crystallography Open Database

Information card for entry 1560606

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Structure parameters

Formula	C40 H60 N8 Ni4 O42
Calculated formula	C40 H60 N8 Ni4 O42
SMILES	C(N)(N)=[O][Ni]12([O]=C(O1)c1cc(C(=O)O)cc(c1)C1=[O][Ni]([O]=C(N)N)(O1)([OH2])(OC(=O)c1cc(cc(c1)C(=O)O[Ni]1([O]=C(N)N)([O]=C(O1)c1cc(cc(c1)C1=[O][Ni]([O]=C(N)N)(O1)([OH2])(OC(=O)c1cc(cc(c1)C(=O)O2)C(=O)O)[OH2])C(=O)O)([OH2])[OH2])C(=O)O)[OH2])([OH2])[OH2].O.O.O.O.O.O
Title of publication	Ionothermal synthesis and structural transformation targeted by ion exchange in metal-1,3,5-benzenetricarboxylate compounds
Authors of publication	Xu, Qing-Qing; Liu, Bing; Xu, Ling; Jiao, Huan
Journal of publication	Journal of Solid State Chemistry
Year of publication	2017
Journal volume	247
Pages of publication	1 - 7
a	14.4277 ± 0.0005 Å
b	24.0577 ± 0.0005 Å
c	33.9348 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	11778.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560606.cif
262187	2021-02-24	cif/ Adding structures of 1560606 via cif-deposit CGI script.	1560606.cif