AA20002x1_160721

Table 1 Crystal data and structure refinement for AA20002x1_160721.
Identification code AA20002x1_160721
Empirical formula NaBr
Formula weight 102.90
Temperature/K 293(2)
Crystal system cubic
Space group Fm-3m
a/Å 5.9292(2)
b/Å 5.9292(2)
c/Å 5.9292(2)
α/° 90
β/° 90
γ/° 90
Volume/Å3 208.44(2)
Z 4
ρcalcg/cm3 3.279
μ/mm‑1 19.412
F(000) 184.0
Crystal size/mm3 ? × ? × ?
Radiation MoKα (λ = 0.71073)
2Θ range for data collection/° 11.918 to 54.822
Index ranges -6 ≤ h ≤ 7, -6 ≤ k ≤ 7, -7 ≤ l ≤ 7
Reflections collected 176
Independent reflections 25 [Rint = 0.0837, Rsigma = 0.0508]
Data/restraints/parameters 25/3/4
Goodness-of-fit on F2 1.266
Final R indexes [I>=2σ (I)] R1 = 0.1142, wR2 = 0.2306
Final R indexes [all data] R1 = 0.1142, wR2 = 0.2306
Largest diff. peak/hole / e Å-3 3.05/-2.58

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for AA20002x1_160721. Ueq is defined as 1/3 of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Br0110000500050003(7)
Na02500050005000-1(8)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for AA20002x1_160721. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Br013(7)3(7)3(7)000
Na02-1(8)-1(8)-1(8)000

 

Table 4 Bond Lengths for AA20002x1_160721.
AtomAtomLength/Å AtomAtomLength/Å
Br01Na0212.96460(10) Na02Br0192.96460(10)
Br01Na0222.96460(10) Na02Br01102.96460(10)
Br01Na022.96460(10) Na02Na0214.19258(14)
Br01Na0232.96460(10) Na02Na0284.19258(14)
Br01Na0242.96460(10) Na02Na02114.19258(14)
Br01Na0252.96460(9) Na02Na02124.19258(14)
Na02Br0162.96460(10) Na02Na02104.19258(14)
Na02Br0172.96460(10) Na02Na0224.19258(14)
Na02Br0182.96460(10)    

11/2+X,1/2+Y,+Z; 21/2+X,+Y,1/2+Z; 31/2+X,-1/2+Y,+Z; 41/2+X,+Y,-1/2+Z; 51+X,+Y,+Z; 6-1/2+X,1/2+Y,+Z; 7-1+X,+Y,+Z; 8-1/2+X,+Y,-1/2+Z; 9-1/2+X,+Y,1/2+Z; 10-1/2+X,-1/2+Y,+Z; 11+X,-1/2+Y,-1/2+Z; 12+X,1/2+Y,1/2+Z

 

Table 5 Bond Angles for AA20002x1_160721.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
Na021Br01Na0290.0 Br019Na02Na02790.0
Na022Br01Na023180.0 Br0110Na02Na02945.0
Na022Br01Na02490.0 Br019Na02Na0212135.0
Na025Br01Na02390.0 Br016Na02Na02390.0
Na02Br01Na02490.0 Br017Na02Na02190.0
Na025Br01Na02490.0 Br0110Na02Na023135.0
Na021Br01Na02290.0 Br01Na02Na02345.0
Na021Br01Na02590.0 Br018Na02Na02345.0
Na02Br01Na02290.0 Br018Na02Na02190.0
Na021Br01Na024180.0 Br016Na02Na021245.0
Na025Br01Na02290.0 Br019Na02Na021135.0
Na02Br01Na025180.0 Br0110Na02Na021290.0
Na021Br01Na02390.0 Br017Na02Na0212135.0
Na02Br01Na02390.0 Br018Na02Na021245.0
Na023Br01Na02490.0 Br016Na02Na0211135.0
Br016Na02Br0190.0 Br016Na02Na02790.0
Br017Na02Br018180.0 Br018Na02Na02990.0
Br017Na02Br01990.0 Br0110Na02Na02745.0
Br0110Na02Br01890.0 Br01Na02Na021190.0
Br01Na02Br01990.0 Br018Na02Na027135.0
Br0110Na02Br01990.0 Br01Na02Na027135.0
Br016Na02Br01790.0 Br0110Na02Na021135.0
Br016Na02Br011090.0 Br019Na02Na02945.0
Br01Na02Br01790.0 Br01Na02Na021290.0
Br016Na02Br019180.0 Br019Na02Na02390.0
Br0110Na02Br01790.0 Na021Na02Na021260.0
Br01Na02Br0110180.0 Na021Na02Na02360.0
Br016Na02Br01890.0 Na023Na02Na027180.0
Br01Na02Br01890.0 Na021Na02Na0211120.0
Br018Na02Br01990.0 Na0211Na02Na02760.0
Br016Na02Na02145.0 Na029Na02Na02760.0
Br0110Na02Na021190.0 Na0212Na02Na027120.0
Br01Na02Na029135.0 Na0211Na02Na0212180.0
Br01Na02Na02145.0 Na029Na02Na023120.0
Br019Na02Na021145.0 Na021Na02Na027120.0
Br018Na02Na0211135.0 Na021Na02Na029180.0
Br017Na02Na02990.0 Na029Na02Na0212120.0
Br017Na02Na02745.0 Na0211Na02Na02960.0
Br017Na02Na021145.0 Na0211Na02Na023120.0
Br017Na02Na023135.0 Na023Na02Na021260.0
Br016Na02Na029135.0     

11/2+X,1/2+Y,+Z; 21/2+X,+Y,-1/2+Z; 31/2+X,+Y,1/2+Z; 41/2+X,-1/2+Y,+Z; 51+X,+Y,+Z; 6-1/2+X,1/2+Y,+Z; 7-1/2+X,+Y,-1/2+Z; 8-1/2+X,+Y,1/2+Z; 9-1/2+X,-1/2+Y,+Z; 10-1+X,+Y,+Z; 11+X,-1/2+Y,-1/2+Z; 12+X,1/2+Y,1/2+Z

Experimental

Single crystals of NaBr [AA20002x1_160721] were []. A suitable crystal was selected and [] on a diffractometer. The crystal was kept at 293(2) K during data collection. Using Olex2 [1], the structure was solved with the XT [2] structure solution program using Intrinsic Phasing and refined with the XL [3] refinement package using Least Squares minimisation.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
  2. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
  3. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Crystal structure determination of [AA20002x1_160721]

Crystal Data for NaBr (M =102.90 g/mol): cubic, space group Fm-3m (no. 225), a = 5.9292(2) Å, V = 208.44(2) Å3, Z = 4, T = 293(2) K, μ(MoKα) = 19.412 mm-1, Dcalc = 3.279 g/cm3, 176 reflections measured (11.918° ≤ 2Θ ≤ 54.822°), 25 unique (Rint = 0.0837, Rsigma = 0.0508) which were used in all calculations. The final R1 was 0.1142 (I > 2σ(I)) and wR2 was 0.2306 (all data).

Refinement model description

Number of restraints - 3, number of constraints - unknown.

Details:

1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004

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