JR267

Table 1 Crystal data and structure refinement for JR267.

Identification code	JR267
Empirical formula	C23H15Cl3CrN3
Formula weight	491.73
Temperature/K	150(2)
Crystal system	monoclinic
Space group	C2/c
a/Å	12.5368(2)
b/Å	12.0583(2)
c/Å	13.3923(2)
α/°	90
β/°	103.770(2)
γ/°	90
Volume/Å3	1966.36(6)
Z	4
ρcalcg/cm3	1.661
μ/mm‑1	8.669
F(000)	996.0
Crystal size/mm3	0.229 × 0.156 × 0.126
Radiation	CuKα (λ = 1.54184)
2Θ range for data collection/°	10.324 to 148.778
Index ranges	-15 ≤ h ≤ 15, -15 ≤ k ≤ 14, -16 ≤ l ≤ 16
Reflections collected	29407
Independent reflections	2005 [Rint = 0.0284, Rsigma = 0.0088]
Data/restraints/parameters	2005/0/138
Goodness-of-fit on F2	1.074
Final R indexes [I>=2σ (I)]	R1 = 0.0230, wR2 = 0.0686
Final R indexes [all data]	R1 = 0.0232, wR2 = 0.0688
Largest diff. peak/hole / e Å-3	0.32/-0.41

Experimental

Single crystals of C₂₃H₁₅Cl₃CrN₃ [JR267] were []. A suitable crystal was selected and [] on a XtaLAB Synergy, Dualflex, HyPix-Arc diffractometer. The crystal was kept at 150(2) 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 [JR267]

Crystal Data for C₂₃H₁₅Cl₃CrN₃ (M =491.73 g/mol): monoclinic, space group C2/c (no. 15), a = 12.5368(2) Å, b = 12.0583(2) Å, c = 13.3923(2) Å, β = 103.770(2)°, V = 1966.36(6) Å³, Z = 4, T = 150(2) K, μ(CuKα) = 8.669 mm^-1, Dcalc = 1.661 g/cm³, 29407 reflections measured (10.324° ≤ 2Θ ≤ 148.778°), 2005 unique (R_int = 0.0284, R_sigma = 0.0088) which were used in all calculations. The final R₁ was 0.0230 (I > 2σ(I)) and wR₂ was 0.0688 (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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12)

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