Crystallography Open Database

Information card for entry 7018914

Preview

Coordinates	7018914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H20 B2 F8 Ni O2 S4
Calculated formula	C8 H20 B2 F8 Ni O2 S4
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C1C[S]2CC[S]3CC[S]4CC[S]1[Ni]234([OH2])[OH2]
Title of publication	Chemo-switched chromatic, magnetic and structural changes with retention of molecular crystallinity, Ni(12aneS(4))(BF(4))(2).
Authors of publication	Churchard, Andrew J.; Derzsi, Mariana; Jagličić, Zvonko; Remhof, Arndt; Grochala, Wojciech
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	17
Pages of publication	5172 - 5176
a	18.5287 ± 0.0005 Å
b	15.2433 ± 0.0004 Å
c	13.3682 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3775.69 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Goodness-of-fit parameter for all reflections	0.0435
Method of determination	powder diffraction
Diffraction radiation wavelength	0.80035 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7018914.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018914.cif
55994	2012-05-08	cif/ Adding structures of 7018914, 7018915 via cif-deposit CGI script.	7018914.cif