Crystallography Open Database

Information card for entry 7062113

Preview

Coordinates	7062113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H220 Br6 N12 Ni3 O44 Si6
Calculated formula	C102 H132 Br5.973 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	31.291 ± 0.004 Å
b	31.291 ± 0.004 Å
c	31.796 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	31132 ± 8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
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	0.0879
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.78 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.	7062113.cif
279578	2022-11-26	cif/ Adding structures of 7062110, 7062111, 7062112, 7062113 via cif-deposit CGI script.	7062113.cif