# 34_squeezed

Table 1 Crystal data and structure refinement for 34_squeezed.
Identification code | 34_squeezed
Empirical formula | C24H52Br6Cu4N8
Formula weight | 1186.35
Temperature/K | 123.00(10)
Crystal system | cubic
Space group | I-43m
a/Å | 13.27833(8)
b/Å | 13.27833(8)
c/Å | 13.27833(8)
α/° | 90
β/° | 90
γ/° | 90
Volume/Å3 | 2341.15(4)
Z | 2
ρcalcg/cm3 | 1.683
μ/mm‑1 | 6.935
F(000) | 1156.0
Crystal size/mm3 | 0.0857 × 0.072 × 0.0537
Radiation | MoKα (λ = 0.71073)
2Θ range for data collection/° | 6.136 to 61.034
Index ranges | -17 ≤ h ≤ 17, -18 ≤ k ≤ 18, -17 ≤ l ≤ 17
Reflections collected | 12204
Independent reflections | 690 [Rint = 0.0324, Rsigma = 0.0136]
Data/restraints/parameters | 690/0/33
Goodness-of-fit on F2 | 1.166
Final R indexes [I>=2σ (I)] | R1 = 0.0359, wR2 = 0.1062
Final R indexes [all data] | R1 = 0.0378, wR2 = 0.1078
Largest diff. peak/hole / e Å-3 | 2.30/-0.72
Flack parameter | 0.5

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for 34_squeezed. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
Atom | x | y | z | U(eq)
--- | --- | --- | --- | ---
Br01 | 2836.9(7) | 5000 | 5000 | 14.5(3)
Cu02 | 3937.3(8) | 6062.7(8) | 3937.3(8) | 18.4(4)
N004 | 3002(5) | 6998(5) | 3002(5) | 17(2)
N006 | 1888(6) | 8112(6) | 1888(6) | 14(2)
C1 | 3431(11) | 7083(14) | 1982(10) | 36(4)
C0 | 2675(11) | 7614(11) | 1273(9) | 30(6)

Table 3 Anisotropic Displacement Parameters (Å2×103) for 34_squeezed. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
Atom | U11 | U22 | U33 | U23 | U13 | U12
--- | --- | --- | --- | --- | --- | ---
Br01 | 14.8(4) | 14.4(3) | 14.4(3) | 0.7(4) | 0 | 0
Cu02 | 18.4(4) | 18.4(4) | 18.4(4) | 1.4(4) | -1.4(4) | 1.4(4)
N004 | 17(2) | 17(2) | 17(2) | 5(2) | -5(2) | 5(2)
N006 | 14(2) | 14(2) | 14(2) | 4(2) | -4(2) | 4(2)
C1 | 35(7) | 51(9) | 22(6) | 12(5) | 8(5) | 20(7)
C0 | 40(11) | 32(10) | 18(5) | 13(5) | 7(5) | 16(10)

Table 4 Bond Lengths for 34_squeezed.
Atom | Atom | Length/Å |  | Atom | Atom | Length/Å
Br01 | Cu02 | 2.4733(8) |  | Cu02 | N004 | 2.150(13)
Br01 | Cu021 | 2.4733(8) |  | N004 | C1 | 1.474(13)
Cu02 | Br012 | 2.4733(8) |  | N006 | C0 | 1.482(12)
Cu02 | Br013 | 2.4733(8) |  | C1 | C0 | 1.547(18)

1+X,1-Y,1-Z; 2+Y,+Z,+X; 3+Z,1-X,1-Y

Table 5 Bond Angles for 34_squeezed.
Atom | Atom | Atom | Angle/˚ |  | Atom | Atom | Atom | Angle/˚
Cu02 | Br01 | Cu021 | 107.58(9) |  | N004 | Cu02 | Br013 | 108.53(4)
Br012 | Cu02 | Br013 | 110.40(4) |  | N004 | Cu02 | Br01 | 108.53(4)
Br012 | Cu02 | Br01 | 110.40(4) |  | C1 | N004 | Cu02 | 110.6(7)
Br013 | Cu02 | Br01 | 110.40(4) |  | N004 | C1 | C0 | 110.1(11)
N004 | Cu02 | Br012 | 108.53(4) |  | N006 | C0 | C1 | 109.0(10)

1+X,1-Y,1-Z; 2+Z,1-X,1-Y; 3+Y,+Z,+X

Table 6 Torsion Angles for 34_squeezed.
A | B | C | D | Angle/˚ |  | A | B | C | D | Angle/˚
Cu02 | N004 | C1 | C0 | 171.2(11) |  | N004 | C1 | C0 | N006 | 15.2(18)

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for 34_squeezed.
Atom | x | y | z | U(eq)
--- | --- | --- | --- | ---
H1A | 3584 | 6417 | 1724 | 44
H1B | 4053 | 7465 | 2008 | 44
H0A | 3023 | 8111 | 866 | 36
H0B | 2368 | 7125 | 825 | 36
H006 | 1610(80) | 8390(80) | 1610(80) | 1

Table 8 Atomic Occupancy for 34_squeezed.
Atom | Occupancy |  | Atom | Occupancy |  | Atom | Occupancy
C1 | 0.5 |  | H1A | 0.5 |  | H1B | 0.5
C0 | 0.5 |  | H0A | 0.5 |  | H0B | 0.5

Table 9 Solvent masks information for 34_squeezed.
Number | X | Y | Z | Volume | Electron count | Content
--- | --- | --- | --- | --- | --- | ---
1 | -0.127 | -0.066 | 0.464 | 714 | 444 |

Experimental

Single crystals of C24H52Br6Cu4N8 [34_squeezed] were []. A suitable crystal was selected and [] on a SuperNova, Single source at offset, Eos diffractometer. The crystal was kept at 123.00(10) K during data collection. Using Olex2 [1], the structure was solved with the ShelXT [2] structure solution program using Direct Methods and refined with the ShelXL [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. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [34_squeezed]

Crystal Data for C24H52Br6Cu4N8 (M =1186.35 g/mol): cubic, space group I-43m (no. 217), a = 13.27833(8) Å, V = 2341.15(4) Å3, Z = 2, T = 123.00(10) K, μ(MoKα) = 6.935 mm-1, Dcalc = 1.683 g/cm3, 12204 reflections measured (6.136° ≤ 2Θ ≤ 61.034°), 690 unique (Rint = 0.0324, Rsigma = 0.0136) which were used in all calculations. The final R1 was 0.0359 (I > 2σ(I)) and wR2 was 0.1078 (all data).

Refinement model description

Number of restraints - 0, number of constraints - unknown.

Details:

    1. Fixed Uiso
     At 1.2 times of:
      All C(H,H) groups
    2. Others
     Fixed Sof: C1(0.5) H1B(0.5) C0(0.5) H0A(0.5) H0B(0.5)
     Fixed Uiso: H006(0.001)
    3.a Secondary CH2 refined with riding coordinates:
     C1(H1A,H1B), C0(H0A,H0B)

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