Crystallography Open Database

Information card for entry 4511803

Preview

Coordinates	4511803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H18 Ba3 O31 V2
Calculated formula	C10 H4 Ba3 O31 V2
Title of publication	Observation of Multiple Crystal-to-Crystal Transitions in a New Reduced Vanadium Oxalate Hybrid Material, Ba3[(VO)2(C2O4)5(H2O)6]·(H2O)3, Prepared via a Mild, Two-Step Hydrothermal Method
Authors of publication	Abeysinghe, Dileka; Smith, Mark D.; Yeon, Jeongho; Morrison, Gregory; zur Loye, Hans-Conrad
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4749
a	10.725 ± 0.0011 Å
b	15.204 ± 0.0016 Å
c	17.3541 ± 0.0018 Å
α	90°
β	99.413 ± 0.002°
γ	90°
Cell volume	2791.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.36
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
179665 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18.	4511803.cif
122871	2014-09-06	cif/ Updating files of 4511803, 4511804, 4511805 Original log message: Adding full bibliography for 4511803--4511805.cif.	4511803.cif
122353	2014-08-22	cif/ Adding structures of 4511803, 4511804, 4511805 via cif-deposit CGI script.	4511803.cif