Crystallography Open Database

Information card for entry 7247930

Preview

Coordinates	7247930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H3 Br0.41 Cl0.59 O4 Zn
Calculated formula	C8 H3 Br0.408 Cl0.592 O4 Zn
Title of publication	Torsional flexibility in zinc-benzenedicarboxylate metal-organic frameworks.
Authors of publication	Meekel, Emily G.; Nicholas, Thomas C.; Slater, Ben; Goodwin, Andrew L.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	5
Pages of publication	673 - 680
a	28.4902 ± 0.0004 Å
b	28.4902 ± 0.0004 Å
c	7.9073 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	5558.4 ± 0.13 Å³
Cell temperature	295.01 ± 0.1 K
Ambient diffraction temperature	295.01 ± 0.1 K
Number of distinct elements	6
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
289439 (current)	2024-02-04	cif/ Updating files of 7247925, 7247926, 7247927, 7247928, 7247929, 7247930 Original log message: Adding full bibliography for 7247925--7247930.cif.	7247930.cif
288581	2024-01-01	cif/ Adding structures of 7247925, 7247926, 7247927, 7247928, 7247929, 7247930 via cif-deposit CGI script.	7247930.cif