Crystallography Open Database

Information card for entry 7224905

Preview

Coordinates	7224905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 I12 N24 Ni8 O6
Calculated formula	C36 H30 I12 N24 Ni8 O6
SMILES	c1c(I)c[n]2n1[Ni]1345[OH]67[Ni]89%102n2cc(c[n]2[Ni]2%11%126n6cc(c[n]6[Ni]6%13%14%15n%16cc(c[n]%16[Ni]%16%17%18%19n%20cc(c[n]%20[Ni]%20%21(n%22cc(c[n]1%22)I)(n1cc(I)c[n]1[Ni]([n]1n8cc(I)c1)([OH]6%17%20)([OH]9%11%13)([OH]4%10%21)n1cc(I)c[n]%151)[OH]3%18[Ni]7([n]1n%16cc(I)c1)([OH]%12%14%19)([n]1n2cc(I)c1)n1cc(I)c[n]51)I)I)I)I
Title of publication	Octanuclear Ni(ii) cubes based on halogen-substituted pyrazolates: synthesis, structure, electrochemistry and magnetism
Authors of publication	Wang, Zhi; Jagličić, Zvonko; Han, Lu-Lu; Zhuang, Gui-Lin; Luo, Geng-Geng; Zeng, Su-Yuan; Tung, Chen-Ho; Sun, Di
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	3462
a	11.998 ± 0.007 Å
b	26.923 ± 0.016 Å
c	19.114 ± 0.009 Å
α	90°
β	116.81 ± 0.03°
γ	90°
Cell volume	5511 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1724
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2408
Goodness-of-fit parameter for all reflections included in the refinement	0.71
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185292 (current)	2016-08-07	cif/ Updating files of 7224903, 7224904, 7224905 Original log message: Adding full bibliography for 7224903--7224905.cif.	7224905.cif
182062	2016-04-13	cif/ Adding structures of 7224903, 7224904, 7224905 via cif-deposit CGI script.	7224905.cif