Crystallography Open Database

Information card for entry 4513011

Preview

Coordinates	4513011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H80 B24 N12 O79.23 V10
Calculated formula	C18 H80 B24 N12 O79.224 V10
Title of publication	First Non-Centrosymmetric Deca-Vanadoborate with Borate Vacancies, Self-Assembled around a 1,3-Propanediammonium Cation
Authors of publication	Muñoz-Becerra, Karina; Hermosilla-Ibáñez, Patricio; Le Fur, Eric; Cador, Olivier; Paredes-García, Verónica; Spodine, Evgenia; Venegas-Yazigi, Diego
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	6
Pages of publication	2561
a	16.3012 ± 0.0002 Å
b	16.5873 ± 0.0002 Å
c	17.1743 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4643.81 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138063 (current)	2015-06-05	cif/ Updating files of 4513011 Original log message: Adding full bibliography for 4513011.cif.	4513011.cif
136715	2015-05-18	cif/ Adding structures of 4513011 via cif-deposit CGI script.	4513011.cif