Crystallography Open Database

Information card for entry 7062110

Preview

Coordinates	7062110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H134 Br6 N12 Ni3 O19 Si6
Calculated formula	C78 H96 Br6.015 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	23.0816 ± 0.0004 Å
b	23.0816 ± 0.0004 Å
c	39.4683 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	21027.1 ± 0.9 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
Space group number	98
Hermann-Mauguin space group symbol	I 41 2 2
Hall space group symbol	I 4bw 2bw
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7062110.cif
279578	2022-11-26	cif/ Adding structures of 7062110, 7062111, 7062112, 7062113 via cif-deposit CGI script.	7062110.cif