Crystallography Open Database

Information card for entry 4341432

Preview

Coordinates	4341432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H98 Ba12 O79
Calculated formula	C96 H98 Ba12 O79
Title of publication	Alkaline Earth Metal (Mg, Sr, Ba)‒Organic Frameworks Based on 2,2′,6,6′-Tetracarboxybiphenyl for Proton Conduction
Authors of publication	Dong, Xi-Yan; Hu, Xiao-Peng; Yao, Hong-Chang; Zang, Shuang-Quan; Hou, Hong-Wei; Mak, Thomas C.W.
Journal of publication	Inorganic Chemistry
Year of publication	2014
Pages of publication	141103102542005
a	19.4778 ± 0.0017 Å
b	13.9542 ± 0.0013 Å
c	23.761 ± 0.002 Å
α	90°
β	104.444 ± 0.002°
γ	90°
Cell volume	6254 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179517 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14.	4341432.cif
126205	2014-11-04	cif/ Adding structures of 4341430, 4341431, 4341432 via cif-deposit CGI script.	4341432.cif