Crystallography Open Database

Information card for entry 4345773

Preview

Coordinates	4345773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B12 F12 H8 Na2 O4
Calculated formula	B12 F12 H8 Na2 O4
SMILES	[B]1234([B]567([B]891([B]1%102([B]2%11%12([B]%13%14%15([B]%16%172([B]5%13([B]36%14(F)[B]41%11%15F)(F)[B]78%16([B]9%10%12%17F)F)F)F)F)F)F)F)F.[Na+].O.O.[Na+].O.O
Title of publication	Comparison of the Coordination of B12F12(2-), B12Cl12(2-), and B12H12(2-) to Na(+) in the Solid State: Crystal Structures and Thermal Behavior of Na2(B12F12), Na2(H2O)4(B12F12), Na2(B12Cl12), and Na2(H2O)6(B12Cl12).
Authors of publication	Bukovsky, Eric V.; Peryshkov, Dmitry V.; Wu, Hui; Zhou, Wei; Tang, Wan Si; Jones, W. Matthew; Stavila, Vitalie; Udovic, Terrence J.; Strauss, Steven H.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	8
Pages of publication	4369 - 4379
a	10.6491 ± 0.001 Å
b	10.8501 ± 0.001 Å
c	13.8432 ± 0.0011 Å
α	96.813 ± 0.003°
β	96.479 ± 0.003°
γ	91.347 ± 0.004°
Cell volume	1577 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 all reflections	0.13
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.2113
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
195956 (current)	2017-05-04	cif/ Adding structures of 4345773 via cif-deposit CGI script.	4345773.cif