Crystallography Open Database

Information card for entry 1550127

Preview

Coordinates	1550127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H60 N12 Na O79 Rh4 S12 Zn4
Calculated formula	C36 H60 N12 Na0.9999 O79 Rh4 S12 Zn4
SMILES	C1[C@@H](C(=O)[O-])[NH2][Rh]2345[S]1[Zn]16[O]78[Zn]9([S]%10C[C@H]([NH2][Rh]%11%12%10([NH2][C@@H](C[S]1%11)C(=O)[O-])[NH2][C@@H](C[S]%12[Zn]18[S]8[Rh]%10%11([NH2][C@@H](C[S]%10[Zn]7([S]4C[C@@H](C(=O)[O-])[NH2]2)[S]2[Rh]47([NH2][C@@H](C[S]94)C(=O)[O-])([NH2][C@@H](C[S]17)C(=O)[O-])[NH2][C@@H](C2)C(=O)[O-])C(=O)[O-])([NH2][C@@H](C8)C(=O)[O-])[NH2][C@@H](C[S]6%11)C(=O)[O-])C(=O)[O-])C(=O)[O-])[S]5C[C@@H](C(=O)[O-])[NH2]3.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Mobility of hydrated alkali metal ions in metallosupramolecular ionic crystals
Authors of publication	Yoshinari, Nobuto; Yamashita, Satoshi; Fukuda, Yosuke; Nakazawa, Yasuhiro; Konno, Takumi
Journal of publication	Chemical Science
Year of publication	2019
a	23.574 ± 0.007 Å
b	23.574 ± 0.007 Å
c	23.574 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	13101 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.1254
Residual factor for significantly intense reflections	0.1054
Weighted residual factors for significantly intense reflections	0.2571
Weighted residual factors for all reflections included in the refinement	0.282
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7009 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211672 (current)	2018-10-27	cif/ Adding structures of 1550126, 1550127, 1550128 via cif-deposit CGI script.	1550127.cif