Crystallography Open Database

Information card for entry 1557502

Preview

Coordinates	1557502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 Cl6 Fe2 N2 O12
Calculated formula	C42 H56 Cl6 Fe2 N2 O12
Title of publication	Chameleonic layered metal‒organic frameworks with variable charge-ordered states triggered by temperature and guest molecules
Authors of publication	Chen, Jian; Sekine, Yoshihiro; Okazawa, Atsushi; Sato, Hiroyasu; Kosaka, Wataru; Miyasaka, Hitoshi
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	14
Pages of publication	3610 - 3618
a	10.7583 ± 0.0004 Å
b	20.7341 ± 0.0005 Å
c	12.2345 ± 0.0005 Å
α	90°
β	101.16 ± 0.004°
γ	90°
Cell volume	2677.47 ± 0.17 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	6
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	0.0566
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
257351 (current)	2020-10-06	cif/ Updating files of 1557502, 1557503, 1557504, 1557505 Original log message: Adding full bibliography for 1557502--1557505.cif.	1557502.cif
251595	2020-05-05	cif/ Updating files of 1557502, 1557503, 1557504, 1557505 Original log message: Adding full bibliography for 1557502--1557505.cif.	1557502.cif
249103	2020-03-06	cif/ Adding structures of 1557502, 1557503, 1557504, 1557505 via cif-deposit CGI script.	1557502.cif