Crystallography Open Database

Information card for entry 4349508

Preview

Coordinates	4349508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl3 In N2 O7
Calculated formula	C20 H20 Cl3 In N2 O7
SMILES	[In]12(Cl)(Cl)(Cl)([O]=C(O1)c1[nH+]c3c(cc1)cccc3)[O]=C(O2)c1[nH+]c2c(cc1)cccc2.O.O.O
Title of publication	Self-assembly of two supramolecular indium(iii) metal‒organic frameworks for reversible iodine capture and large band gap change semiconductor behavior
Authors of publication	Du, Xi; Fan, Ruiqing; Fan, Jizhuang; Qiang, Liangsheng; Song, Yang; Dong, Yuwei; Xing, Kai; Wang, Ping; Yang, Yulin
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	11
Pages of publication	1480
a	12.6427 ± 0.0013 Å
b	12.643 Å
c	14.7501 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2357.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
234838 (current)	2019-11-23	cif/ Adding structures of 4349508, 4349509 via cif-deposit CGI script.	4349508.cif