Crystallography Open Database

Information card for entry 1565836

Preview

Coordinates	1565836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Fe N4
Calculated formula	C12 H14.0004 Fe N4
Title of publication	Multivariate sodalite zeolitic imidazolate frameworks: a direct solvent-free synthesis
Authors of publication	López-Cabrelles, Javier; Miguel-Casañ, Eugenia; Esteve-Rochina, María; Andres-Garcia, Eduardo; Vitórica-Yrezábal, Iñigo J.; Calbo, Joaquín; Mínguez Espallargas, Guillermo
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	3
Pages of publication	842 - 847
a	17.317 ± 0.0001 Å
b	17.317 ± 0.0001 Å
c	17.317 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5193 ± 0.05 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
Space group number	217
Hermann-Mauguin space group symbol	I -4 3 m
Hall space group symbol	I -4 2 3
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
272597 (current)	2022-02-04	cif/ Updating files of 1565835, 1565836 Original log message: Adding full bibliography for 1565835--1565836.cif.	1565836.cif
271626	2021-12-25	cif/ Adding structures of 1565835, 1565836 via cif-deposit CGI script.	1565836.cif