Crystallography Open Database

Information card for entry 2022541

2022540 << 2022541 >> 2022542

Preview

Coordinates	2022541.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[bis(μ~3~-benzene-1,3,5-tricarboxylato)bis[μ~3~-1,3,5-tris(2-methylimidazol-1-yl)benzene]tricopper(II)] hexahydrate]
Formula	C54 H42 Cu3 N12 O12
Calculated formula	C54 H42 Cu3 N12 O12
Title of publication	Synthesis, crystal structure and photocatalytic properties of a three-dimensional copper(II) metal–organic framework based on 1,3,5-tris(2-methylimidazol-1-yl)benzene
Authors of publication	Chen, Hui-Ru
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	3
a	22.27 ± 0.02 Å
b	22.27 ± 0.02 Å
c	22.27 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	11045 ± 17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	206
Hermann-Mauguin space group symbol	I a -3
Hall space group symbol	-I 2b 2c 3
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
272900 (current)	2022-02-10	cif/ hkl/ Adding structures of 2022541 via cif-deposit CGI script.	2022541.cif