Crystallography Open Database

Information card for entry 7121865

Preview

Coordinates	7121865.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zr6(sdba)4(μ3-O)4(μ3-OH)4(HCOO)4(H2O)4
Chemical name	LMOF-601
Formula	C57.18 H44.44 O40 S4 Zr6
Calculated formula	C57.18 H34.9 O40 S4 Zr6
Title of publication	A robust two-dimensional zirconium-based luminescent coordination polymer built on a V-shaped dicarboxylate ligand for vapor phase sensing of volatile organic compounds.
Authors of publication	Du, Pei-Yao; Lustig, William P.; Teat, Simon J.; Gu, Wen; Liu, Xin; Li, Jing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	58
Pages of publication	8088 - 8091
a	23.3559 ± 0.0006 Å
b	23.3559 ± 0.0006 Å
c	26.7429 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	14588.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228118 (current)	2019-11-17	cif/ Updating files of 7121865 Original log message: Adding full bibliography for 7121865.cif.	7121865.cif
208594	2018-06-22	cif/ Adding structures of 7121865 via cif-deposit CGI script.	7121865.cif