Crystallography Open Database

Information card for entry 1544072

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Structure parameters

Chemical name	Poly[(dimethylformamide-1κ<i>O</i>)(ethanol-1κ<i>O</i>)(μ~5~-2,3,5,6-tetrafluorobenzenedicarboxylato-1:2κ^2^<i>O</i>;1:3κ^2^<i>O</i>';4κ<i>O</i>'';5κ<i>O</i>''')barium(II)]
Formula	C13 H13 Ba F4 N O6
Calculated formula	C13 H12 Ba F4 N O6
Title of publication	A new alkaline earth metal tetrafluoroterephthalate: [Ba(tfBDC)(DMF)(EtOH)]
Authors of publication	Smets, Daniel; Sobieray, Miriam; Ruschewitz, Uwe
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	9
Pages of publication	x161409
a	21.4745 ± 0.0008 Å
b	7.4295 ± 0.0002 Å
c	26.173 ± 0.0011 Å
α	90°
β	127.366 ± 0.002°
γ	90°
Cell volume	3318.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0536
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
186547 (current)	2016-09-14	cif/ hkl/ Adding structures of 1544072 via cif-deposit CGI script.	1544072.cif 1544072.hkl