Crystallography Open Database

Information card for entry 7062112

Preview

Coordinates	7062112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H170 Br6 F18 N12 Ni3 O40 Si6
Calculated formula	C84 H90 Br6.02 F18 N12 Ni3 O6 Si6
Title of publication	Water-reservoir properties dependent on packing modes of [Ni(ii)3L6] cages
Authors of publication	Gwak, Geonwoo; An, Seonghyeon; Kim, Dongwon; Di Serio, Martino; Jung, Ok-Sang
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	48
Pages of publication	23239 - 23244
a	30.232 ± 0.004 Å
b	30.232 ± 0.004 Å
c	30.935 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	28274 ± 8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1819
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.76 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280210 (current)	2023-01-06	cif/ Updating files of 7062110, 7062111, 7062112, 7062113 Original log message: Adding full bibliography for 7062110--7062113.cif.	7062112.cif
279578	2022-11-26	cif/ Adding structures of 7062110, 7062111, 7062112, 7062113 via cif-deposit CGI script.	7062112.cif