Crystallography Open Database

Information card for entry 4127351

Preview

Coordinates	4127351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 N11 Ni O6
Calculated formula	C18 H27 N11 Ni O6
SMILES	[Ni]123([n]4c(c([nH]c4)C)C=[N]1C)([N](=Cc1[n]2c[nH]c1C)C)[N](=Cc1n3c[nH+]c1C)C.O=N(=O)[O-].N(=O)(=O)[O-]
Title of publication	Fine-Tuning Apertures of Metal-Organic Cages: Encapsulation of Carbon Dioxide in Solution and Solid State.
Authors of publication	Zhang, Xiang; Dong, Xia; Lu, Weigang; Luo, Dong; Zhu, Xiao-Wei; Li, Xue; Zhou, Xiao-Ping; Li, Dan
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	29
Pages of publication	11621 - 11627
a	13.2775 ± 0.0005 Å
b	12.4308 ± 0.0004 Å
c	15.8978 ± 0.0007 Å
α	90°
β	98.606 ± 0.004°
γ	90°
Cell volume	2594.39 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0696
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220633 (current)	2019-11-02	cif/ Adding structures of 4127348, 4127349, 4127350, 4127351 via cif-deposit CGI script.	4127351.cif