Crystallography Open Database

Information card for entry 7246245

Preview

Coordinates	7246245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H48 B12 Fe6 N36 O68 Zr6
Calculated formula	C120 H48 B12 Fe6 N36 O68 Zr6
Title of publication	Synthesis of zirconium-based metal–organic frameworks with iron(ii) clathrochelate ligands
Authors of publication	Shetty, Suchetha; Idrees, Karam B.; Xie, Haomiao; Alameddine, Bassam; Farha, Omar K.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	10
Pages of publication	1550 - 1555
a	37.5848 ± 0.0003 Å
b	37.5848 ± 0.0003 Å
c	37.5848 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	53092.9 ± 0.7 Å³
Cell temperature	200.01 ± 0.1 K
Ambient diffraction temperature	200.01 ± 0.1 K
Number of distinct elements	7
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.2163
Weighted residual factors for all reflections included in the refinement	0.2257
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282313 (current)	2023-04-04	cif/ Updating files of 7246245 Original log message: Adding full bibliography for 7246245.cif.	7246245.cif
280974	2023-02-20	cif/ Adding structures of 7246245 via cif-deposit CGI script.	7246245.cif