Crystallography Open Database

Information card for entry 4515229

Preview

Coordinates	4515229.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	catena-{[Cu2(amp)4Cl][Fe(ox)3].6H2O
Formula	C30 H40 Cl Cu2 Fe N8 O18
Calculated formula	C30 H40 Cl Cu2 Fe N8 O18
SMILES	c1cccc2C[NH2][Cu]3([Cl][Cu]45([NH2]Cc6cccc[n]46)[NH2]Cc4[n]5cccc4)([n]12)[NH2]Cc1[n]3cccc1.[Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O3)OC(=O)C(=O)O2.O.O.O.O.O.O
Title of publication	Water Vapor Single-Gas Selectivity via Flexibility of Three Potential Materials for Autonomous Indoor Humidity Control
Authors of publication	Tsobnang, Patrice Kenfack; Hastürk, Emrah; Fröhlich, Dominik; Wenger, Emmanuel; Durand, Pierrick; Ngolui, John Lambi; Lecomte, Claude; Janiak, Christoph
Journal of publication	Crystal Growth & Design
Year of publication	2019
Journal volume	19
Journal issue	5
Pages of publication	2869
a	17.625 ± 0.0007 Å
b	18.391 ± 0.0007 Å
c	13.878 ± 0.0006 Å
α	90°
β	114.032 ± 0.002°
γ	90°
Cell volume	4108.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0547
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
220340 (current)	2019-10-29	cif/ Adding structures of 4515229 via cif-deposit CGI script.	4515229.cif