Crystallography Open Database

Information card for entry 4030524

Preview

Coordinates	4030524.cif

Structure parameters

Formula	C42 H100 Ba Nb2 O14
Calculated formula	C42 Ba Nb2 O14
SMILES	[Nb]1([OH]C(C)C)(OC(C)C)(OC(C)C)(OC(C)C)[O](C(C)C)[Ba]2([O]1C(C)C)([OH]C(C)C)([OH]C(C)C)[O](C(C)C)[Nb]([OH]C(C)C)([O]2C(C)C)(OC(C)C)(OC(C)C)OC(C)C
Title of publication	Synthesis and molecular structure of BaNb2(IiPr)12(iPrOH)2: a precursor for Ba-Nb oxide ceramics
Authors of publication	Boulmaaz, S.; Papiernik, R.; Hubert-Pfalzgraf, L. G.; Daran, J. C.
Journal of publication	European Journal of Solid State and Inorganic Chemistry
Year of publication	1993
Journal volume	30
Pages of publication	583 - 593
a	10.763 ± 0.002 Å
b	14.595 ± 0.005 Å
c	19.144 ± 0.01 Å
α	97.99 ± 0.04°
β	96.69 ± 0.03°
γ	102.04 ± 0.02°
Cell volume	2879.5 ± 1.9 Å³
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0513
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030524.cif
130286	2015-02-03	cif/ Adding structures of 4030524 via cif-deposit CGI script.	4030524.cif