Crystallography Open Database

Information card for entry 7062111

Preview

Coordinates	7062111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H141 Cl6 N12 Ni3 O13 Si6
Calculated formula	C78 H96 Cl6 N12 Ni3 O3 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	26.434 ± 0.005 Å
b	15.826 ± 0.003 Å
c	27.998 ± 0.006 Å
α	90°
β	105.26 ± 0.03°
γ	90°
Cell volume	11300 ± 4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1626
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2596
Weighted residual factors for all reflections included in the refinement	0.3
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.7 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.	7062111.cif
279578	2022-11-26	cif/ Adding structures of 7062110, 7062111, 7062112, 7062113 via cif-deposit CGI script.	7062111.cif