Crystallography Open Database

Information card for entry 7018956

Preview

Coordinates	7018956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Al2 F12 N24 Zn3
Calculated formula	C12 H24 Al2 F12 N24 Zn3
SMILES	[Al]12(F)(F)(F)[F][Zn]34([F]2)([F]1)[n]1c(N)[nH]c[n]1[Zn]12([n]5c[nH]c([n]45)N)([n]4c[nH]c([n]34)N)[n]3c[nH]c(N)[n]3[Zn]34([F][Al](F)(F)(F)([F]4)[F]3)([n]3c([nH]c[n]13)N)[n]1c(N)[nH]c[n]21
Title of publication	SMARTER crystallography of the fluorinated inorganic‒organic compound Zn3Al2F12·[HAmTAZ]6
Authors of publication	Martineau, Charlotte; Cadiau, Amandine; Bouchevreau, Boris; Senker, Jürgen; Taulelle, Francis; Adil, Karim
Journal of publication	Dalton Transactions
Year of publication	2012
Journal volume	41
Journal issue	20
Pages of publication	6232
a	12.5761 ± 0.0005 Å
b	12.5761 ± 0.0005 Å
c	17.6463 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	2417 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179893 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/89.	7018956.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018956.cif
56008	2012-05-08	cif/ Adding structures of 7018956 via cif-deposit CGI script.	7018956.cif