Crystallography Open Database

Information card for entry 7112110

Preview

Coordinates	7112110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C170 H143 Ce4 N29 O30
Calculated formula	C170.02 H127 Ce4 N29 O30.08
Title of publication	Fluorescent detection of RDX within DHPA-containing metal-organic polyhedra
Authors of publication	Liang Zhao; Yulu Chu; Cheng He; Chunying Duan
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3467
a	18.598 ± 0.003 Å
b	18.598 ± 0.003 Å
c	31.814 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	11004 ± 3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1269
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.2276
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112110.cif
105893	2014-03-14	cif/ Adding structures of 7112110 via cif-deposit CGI script.	7112110.cif