Crystallography Open Database

Information card for entry 4515228

Preview

Coordinates	4515228.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	catena-{[Cu2(amp)4Cl][Fe(ox)3]}.H2O
Formula	C30 H34 Cl Cu2 Fe N8 O13
Calculated formula	C30 H34 Cl Cu2 Fe N8 O13
SMILES	[Cu]12([NH2]Cc3[n]1cccc3)([NH2]Cc1[n]2cccc1)[Cl][Cu]12([n]3ccccc3C[NH2]1)[n]1ccccc1C[NH2]2.[Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.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	17.5565 ± 0.0011 Å
b	16.4806 ± 0.0013 Å
c	13.67 ± 0.0013 Å
α	90°
β	68.052 ± 0.002°
γ	90°
Cell volume	3668.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
220339 (current)	2019-10-29	cif/ Adding structures of 4515228 via cif-deposit CGI script.	4515228.cif