rudi003

Table 1 Crystal data and structure refinement for rudi003.

Identification code	rudi003
Empirical formula	C36H50B11NCl11In
Formula weight	1120.45
Temperature/K	100.00
Crystal system	triclinic
Space group	P-1
a/Å	12.1607(5)
b/Å	12.7895(5)
c/Å	17.5910(8)
α/°	94.759(2)
β/°	92.161(2)
γ/°	112.200(2)
Volume/Å3	2517.29(19)
Z	2
ρcalcg/cm3	1.478
μ/mm‑1	9.339
F(000)	1128.0
Crystal size/mm3	0.228 × 0.202 × 0.136
Radiation	CuKα (λ = 1.54178)
2Θ range for data collection/°	5.054 to 149.354
Index ranges	-15 ≤ h ≤ 13, -15 ≤ k ≤ 15, -21 ≤ l ≤ 21
Reflections collected	82169
Independent reflections	10127 [Rint = 0.0495, Rsigma = 0.0280]
Data/restraints/parameters	10127/0/553
Goodness-of-fit on F2	1.037
Final R indexes [I>=2σ (I)]	R1 = 0.0413, wR2 = 0.1072
Final R indexes [all data]	R1 = 0.0464, wR2 = 0.1100
Largest diff. peak/hole / e Å-3	1.58/-1.59

Experimental

Single crystals of C₃₆H₅₀B₁₁NCl₁₁In [rudi003] were []. A suitable crystal was selected and [] on a Bruker Venture Photon III diffractometer. The crystal was kept at 100.00 K during data collection. Using Olex2 [1], the structure was solved with the SHELXT [2] structure solution program using Intrinsic Phasing 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 [rudi003]

Crystal Data for C₃₆H₅₀B₁₁NCl₁₁In (M =1120.45 g/mol): triclinic, space group P-1 (no. 2), a = 12.1607(5) Å, b = 12.7895(5) Å, c = 17.5910(8) Å, α = 94.759(2)°, β = 92.161(2)°, γ = 112.200(2)°, V = 2517.29(19) Å³, Z = 2, T = 100.00 K, μ(CuKα) = 9.339 mm^-1, Dcalc = 1.478 g/cm³, 82169 reflections measured (5.054° ≤ 2Θ ≤ 149.354°), 10127 unique (R_int = 0.0495, R_sigma = 0.0280) which were used in all calculations. The final R₁ was 0.0413 (I > 2σ(I)) and wR₂ was 0.1100 (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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C27(H27), C30(H30), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
2.d Boron cage BH refined with riding coordinates:
 C36(H36)

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