Crystallography Open Database

Information card for entry 4510642

Preview

Coordinates	4510642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9.5 Ba1.5 N0.5 O8.5
Calculated formula	C16 H9.5 Ba1.5 N0.5 O8.5
Title of publication	Tuning the Dimensionality of Inorganic Connectivity in Barium Coordination Polymers via Biphenyl Carboxylic Acid Ligands
Authors of publication	Foo, Maw Lin; Horike, Satoshi; Duan, Jingui; Chen, Wenqian; Kitagawa, Susumu
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	2965
a	25.984 ± 0.003 Å
b	25.984 ± 0.003 Å
c	13.9986 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	9451.4 ± 1.8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.244
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4510642.cif
113099	2014-05-08	cif/ Adding structures of 4510640, 4510641, 4510642 via cif-deposit CGI script.	4510642.cif