Crystallography Open Database

Information card for entry 7212777

Preview

Coordinates	7212777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H29 Ba2 F24 N14 O9
Calculated formula	C49 H25 Ba2 F24 N14 O9
Title of publication	Barium one-dimensional coordination polymers from barium β-diketonates and 2,2′-bipyrimidine derivatives
Authors of publication	Pointillart, Fabrice; Boubekeur, Kamal; Herson, Patrick; Train, Cyrille
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3430
a	14.043 ± 0.003 Å
b	18.608 ± 0.005 Å
c	24.308 ± 0.006 Å
α	90°
β	100.143 ± 0.017°
γ	90°
Cell volume	6253 ± 3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections	0.0898
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.0408
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
180458 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27.	7212777.cif
93274	2014-01-12	cif/ Adding structures of 7212777, 7212778, 7212779 via cif-deposit CGI script.	7212777.cif