Crystallography Open Database

Information card for entry 4116853

Preview

Coordinates	4116853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H67 N10 Ni1.5 O16
Calculated formula	C32 H53 N10 Ni1.5 O16
Title of publication	Self-Assembly of Molecular Brick Wall and Molecular Honeycomb from Nickel(II) Macrocycle and 1,3,5-Benzenetricarboxylate: Guest-Dependent Host Structures
Authors of publication	Hye Jin Choi; Myunghyun Paik Suh
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	10622 - 10628
a	9.952 ± 0.0006 Å
b	16.7476 ± 0.001 Å
c	18.8263 ± 0.0011 Å
α	113.412 ± 0.001°
β	97.51 ± 0.001°
γ	94.524 ± 0.001°
Cell volume	2825.1 ± 0.3 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	0.1776
Residual factor for significantly intense reflections	0.101
Weighted residual factors for all reflections	0.3355
Weighted residual factors for significantly intense reflections	0.2436
Goodness-of-fit parameter for all reflections	1.058
Goodness-of-fit parameter for significantly intense reflections	1.168
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4116853.html