Crystallography Open Database

Information card for entry 1540492

Preview

Coordinates	1540492.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{H3N(CH2)4NH3}[Fe2(C2O4)3](H2O)6
Formula	C10 H26 Fe2 N2 O18
Calculated formula	C10 H26 Fe2 N2 O18
Title of publication	A significant change in selective adsorption behaviour for ethanol by flexibility control through the type of central metals in a metal‒organic framework
Authors of publication	Sadakiyo, Masaaki; Yamada, Teppei; Kato, Kenichi; Takata, Masaki; Kitagawa, Hiroshi
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1349
a	8.2586 ± 0.0009 Å
b	15.8638 ± 0.0017 Å
c	9.4209 ± 0.001 Å
α	90°
β	113.19 ± 0.001°
γ	90°
Cell volume	1134.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0205
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540492.cif
175896	2016-02-04	cif/ Updating files of 1540492, 1540493 Original log message: Adding full bibliography for 1540492--1540493.cif.	1540492.cif
170060	2015-11-06	cif/ Adding structures of 1540492, 1540493 via cif-deposit CGI script.	1540492.cif