Crystallography Open Database

Information card for entry 4345774

Preview

Coordinates	4345774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B12 Cl12 Na2
Calculated formula	B12 Cl12 Na2
SMILES	[B]1234(Cl)[B]567([B]89%10([B]%11%126([B]6%13%14([B]15%11([B]13%13([B]35%14([B]8%126([B]6%103([B]279([B]4156Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[Na+].[Na+]
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	12.5577 ± 0.0009 Å
b	12.5577 Å
c	12.5577 Å
α	90°
β	90°
γ	90°
Cell volume	1980.3 ± 0.14 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	3
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
RFsqd	0.07905
Goodness-of-fit parameter for all reflections	0.93
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.5397 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265253 (current)	2021-05-16	cif/4 Fixing Z values and formulae	4345774.cif
195957	2017-05-04	cif/ Adding structures of 4345774 via cif-deposit CGI script.	4345774.cif