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Diammonium sodium hexa­fluoro­aluminate, (NH4)2NaAlF6, obtained by hydro­thermal synthesis, comprises [AlF6]3- octa­hedra forming a face-centred cubic (fcc) arrangement, with Na+ cations filling all octa­hedral inter­stices and NH4+ cations filling all tetra­hedral inter­stices.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029369/bi2037sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029369/bi2037Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](l-F) = 0.002 Å
  • R factor = 0.020
  • wR factor = 0.052
  • Data-to-parameter ratio = 8.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.00 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ?
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 27.81 From the CIF: _reflns_number_total 56 Count of symmetry unique reflns 1 Completeness (_total/calc) 5600.00% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 55 Fraction of Friedel pairs measured 55.000 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2004); software used to prepare material for publication: SHELXL97.

Diammonium sodium aluminium fluoride top
Crystal data top
(NH4)2NaAlF6Dx = 2.287 Mg m3
Mr = 400.11Mo Kα radiation, λ = 0.71073 Å
Cubic, Fm3mCell parameters from 1631 reflections
Hall symbol: -F 4 2 3θ = 4.2–27.8°
a = 8.3450 (3) ŵ = 0.48 mm1
V = 581.14 (4) Å3T = 295 K
Z = 2Prism, colourless
F(000) = 4000.17 × 0.15 × 0.10 mm
Data collection top
Bruker SMART CCD
diffractometer
56 independent reflections
Radiation source: fine-focus sealed tube56 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
ω scansθmax = 27.8°, θmin = 4.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1010
Tmin = 0.923, Tmax = 0.954k = 1010
1631 measured reflectionsl = 1010
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.020Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.052H-atom parameters constrained
S = 1.36 w = 1/[σ2(Fo2) + (0.0254P)2 + 0.8143P]
where P = (Fo2 + 2Fc2)/3
56 reflections(Δ/σ)max < 0.001
7 parametersΔρmax = 0.26 e Å3
0 restraintsΔρmin = 0.40 e Å3
Special details top

Experimental. Fourier transform infrared (FTIR) spectrum (2 mg dispersed in 200 mg KBr; ν, cm-1): 3286(s), 3107(w), 2920(w), 2850(w), 1433(s), 722 (w), 565(bs), 489(w), 449(w).

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Al10.50000.50000.00000.0138 (5)
Na10.50000.50000.50000.0216 (7)
F10.50000.50000.21750 (19)0.0231 (5)
N10.25000.25000.25000.0201 (9)
H10.18870.31130.31130.176*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Al10.0138 (5)0.0138 (5)0.0138 (5)0.0000.0000.000
Na10.0216 (7)0.0216 (7)0.0216 (7)0.0000.0000.000
F10.0268 (7)0.0268 (7)0.0156 (9)0.0000.0000.000
N10.0201 (9)0.0201 (9)0.0201 (9)0.0000.0000.000
Geometric parameters (Å, º) top
Al1—F1i1.8151 (16)F1—N1xii2.9628 (2)
Al1—F1ii1.8151 (16)F1—N1xiii2.9628 (2)
Al1—F1iii1.8151 (16)N1—F1xiv2.9628 (2)
Al1—F1iv1.8151 (16)N1—F1xv2.9628 (2)
Al1—F1v1.8151 (16)N1—F1xvi2.9628 (2)
Al1—F11.8151 (16)N1—F1x2.9628 (2)
Na1—F12.3574 (16)N1—F1viii2.9628 (2)
Na1—F1vi2.3574 (16)N1—F1xvii2.9628 (2)
Na1—F1vii2.3574 (16)N1—F1xiii2.9628 (2)
Na1—F1viii2.3574 (16)N1—F1xii2.9628 (2)
Na1—F1ix2.3574 (16)N1—F1i2.9628 (2)
Na1—F1x2.3574 (16)N1—F1xviii2.9628 (2)
F1—N1xi2.9628 (2)N1—F1v2.9628 (2)
F1—N12.9628 (2)N1—H10.886
F1i—Al1—F1ii180.0F1—Na1—F1vii180.0
F1i—Al1—F1iii90.0F1vi—Na1—F1vii90.0
F1ii—Al1—F1iii90.0F1—Na1—F1viii90.0
F1i—Al1—F1iv90.0F1vi—Na1—F1viii90.0
F1ii—Al1—F1iv90.0F1vii—Na1—F1viii90.0
F1iii—Al1—F1iv90.0F1—Na1—F1ix90.0
F1i—Al1—F1v90.0F1vi—Na1—F1ix90.0
F1ii—Al1—F1v90.0F1vii—Na1—F1ix90.0
F1iii—Al1—F1v90.0F1viii—Na1—F1ix180.0
F1iv—Al1—F1v180.0F1—Na1—F1x90.0
F1i—Al1—F190.0F1vi—Na1—F1x180.0
F1ii—Al1—F190.0F1vii—Na1—F1x90.0
F1iii—Al1—F1180.0F1viii—Na1—F1x90.0
F1iv—Al1—F190.0F1ix—Na1—F1x90.0
F1v—Al1—F190.0Al1—F1—Na1180.0
F1—Na1—F1vi90.0
Symmetry codes: (i) y+1, z+1/2, x+1/2; (ii) y, z+1/2, x1/2; (iii) x+1, y+1, z; (iv) z+1/2, x, y1/2; (v) z+1/2, x+1, y+1/2; (vi) y+1, z+1, x+1; (vii) x+1, y+1, z+1; (viii) z, x, y; (ix) z+1, x+1, y+1; (x) y, z, x; (xi) x+1/2, y+1/2, z; (xii) x+1/2, y+1, z+1/2; (xiii) x+1, y+1/2, z+1/2; (xiv) y1/2, z, x1/2; (xv) z, x1/2, y1/2; (xvi) x1/2, y1/2, z; (xvii) y+1/2, z+1/2, x+1; (xviii) z+1/2, x+1/2, y+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···F1viii0.892.242.9628 (2)139
Symmetry code: (viii) z, x, y.
 

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