Crystallography Open Database

Information card for entry 8102575

Preview

Coordinates	8102575.cif

Structure parameters

Chemical name	diaquabis(2-fluorobenzoato-κO,)bis (1,10-phenanthroline-κ^2^N,N')barium(II),[Ba(C~7~H~4~FO~2~)~2~ (C~12~H~8~N~2~)~2~(H~2~O)~2~]
Formula	C38 H28 Ba F2 N4 O6
Calculated formula	C38 H28 Ba F2 N4 O6
Title of publication	Crystal structure of diaquabis(2-fluorobenzoato-kO)-bis(1,10-phenanthroline-k2N,N')barium(II), Ba(H2O)2(C7H4FO2)2(C12H8N2)2
Authors of publication	Bi-Song Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	1
Pages of publication	87
a	23.483 ± 0.005 Å
b	10.522 ± 0.002 Å
c	13.767 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3401.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102575.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102575.cif
13314	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102575 via cif-deposit CGI script.	8102575.cif