rudi005

Table 1 Crystal data and structure refinement for rudi005.

Identification code	rudi005
Empirical formula	C36H52I4InN
Formula weight	1121.20
Temperature/K	100.00
Crystal system	orthorhombic
Space group	P212121
a/Å	11.2013(3)
b/Å	16.6942(4)
c/Å	22.1759(6)
α/°	90
β/°	90
γ/°	90
Volume/Å3	4146.82(19)
Z	4
ρcalcg/cm3	1.796
μ/mm‑1	28.093
F(000)	2144.0
Crystal size/mm3	0.131 × 0.126 × 0.065
Radiation	CuKα (λ = 1.54178)
2Θ range for data collection/°	6.628 to 149.11
Index ranges	-13 ≤ h ≤ 13, -20 ≤ k ≤ 20, -25 ≤ l ≤ 27
Reflections collected	32788
Independent reflections	8254 [Rint = 0.0521, Rsigma = 0.0431]
Data/restraints/parameters	8254/525/392
Goodness-of-fit on F2	1.040
Final R indexes [I>=2σ (I)]	R1 = 0.0374, wR2 = 0.0994
Final R indexes [all data]	R1 = 0.0383, wR2 = 0.1002
Largest diff. peak/hole / e Å-3	1.37/-1.99
Flack parameter	-0.004(5)

Experimental

Single crystals of C₃₆H₅₂I₄InN [rudi005] 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 XT [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 [rudi005]

Crystal Data for C₃₆H₅₂I₄InN (M =1121.20 g/mol): orthorhombic, space group P2₁2₁2₁ (no. 19), a = 11.2013(3) Å, b = 16.6942(4) Å, c = 22.1759(6) Å, V = 4146.82(19) Å³, Z = 4, T = 100.00 K, μ(CuKα) = 28.093 mm^-1, Dcalc = 1.796 g/cm³, 32788 reflections measured (6.628° ≤ 2Θ ≤ 149.11°), 8254 unique (R_int = 0.0521, R_sigma = 0.0431) which were used in all calculations. The final R₁ was 0.0374 (I > 2σ(I)) and wR₂ was 0.1002 (all data).

Refinement model description

Number of restraints - 525, 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. Uiso/Uaniso restraints and constraints
N1 ≈ C1 ≈ C2 ≈ C3 ≈ C4 ≈ C5 ≈ C6 ≈ C7 ≈ C8
≈ C9 ≈ C10 ≈ C11 ≈ C12 ≈ C13 ≈ C14 ≈ C15 ≈ C16
≈ C17 ≈ C18 ≈ C19 ≈ C20 ≈ C21 ≈ C22 ≈ C23 ≈ C24
≈ C25 ≈ C26 ≈ C27 ≈ C28 ≈ C29 ≈ C30 ≈ C31 ≈ C32
≈ C33 ≈ C34 ≈ C35 ≈ C36: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
3. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16,
 C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32,
  C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C23(H23), C25(H25)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)

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