Crystallography Open Database

Information card for entry 1551512

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Coordinates	1551512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 D12 N6 Ni O4
Calculated formula	C8 H12 D12 N6 Ni O4
SMILES	[Ni]123([N]([2H])([2H])CC[N]1([2H])[2H])([N]([2H])([2H])CC[N]2([2H])[2H])[N]([2H])([2H])CC[N]3([2H])[2H].[O-]C(=O)C(=O)[O-]
Title of publication	Molecular motor-driven abrupt anisotropic shape change in a single crystal of a Ni complex
Authors of publication	Zi-Shuo Yao; Masaki Mito; Takashi Kamachi; Yoshihito Shiota; Kazunari Yoshizawa; Nobuaki Azuma; Yuji Miyazaki; Kazuyuki Takahashi; Kuirun Zhang; Takumi Nakanishi; Soonchul Kang; Shinji Kanegawa; Osamu Sato
Journal of publication	Nature Chemistry
Year of publication	2014
Journal volume	6
Pages of publication	1079 - 1083
a	9.283 ± 0.012 Å
b	14.938 ± 0.019 Å
c	9.972 ± 0.012 Å
α	90°
β	93.88 ± 0.03°
γ	90°
Cell volume	1380 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1391
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.1975
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216115 (current)	2019-06-19	cif/ Adding structures of 1551512 via cif-deposit CGI script.	1551512.cif