Synthesis, Structure, and Antiproliferative Activity of Three Gallium(III) Azole Complexes

Table 1

Crystallographic data for complexes [GaBr₃(btaH)₂] (1), [GaCl₃(btd)₂] (2), and (LH)₂[GaCl₄]Cl (3).

	1	2	3
Empirical formula	C12H10N6Br3Ga	C12H8N4S2Cl3Ga	C32H30N4Cl5Ga
Formula weight	547.68	448.42	717.60
Crystal colour, habit	Colourless, prism	Colourless, prism	Colourless, prism
Crystal dimensions (mm)	0.15×0.25×0.40	0.20×0.25×0.40	0.15×0.15×0.35
Crystal system	Monoclinic	Monoclinic	Triclinic
Space group	𝐼2/𝑎	𝐶2/𝑐	𝑃−1
𝑎 (Å)	16.797(10)	12.098(11)	10.2358(10)
𝑏 (Å)	7.058(4)	7.525(6)	14.9649(16)
𝑐 (Å)	14.276(9)	18.968(16)	12.2350(11)
𝛼 (°)	90	90	69.235(4)
𝛽 (°)	106.60(2)	107.65(3)	86.879(3)
𝛾 (°)	90	90	74.939(4)
𝑉 (Å^3)	1621.9(17)	1646(2)	1690.7(3)
𝑍	4	4	2
𝐷calc (g/cm^−3)	2.243	1.810	1.410
𝐹(000)	1040	888	732
𝜇 (mm^−1)	9.091	2.411	4.966
Radiation (𝜆, Å)	0.71073	0.71073	1.54180
Temperature (K)	298	298	298
Scan mode	𝜃-2𝜃	𝜃-2𝜃	𝜃-2𝜃
Scan speed (° min^−1)	3.5	4.2	4.5
Scan range (°)	2.3 + 𝛼1𝛼2 separation	2.4 + 𝛼1𝛼2 separation	2.25 + 𝛼1𝛼2 separation
𝜃 range (°)	2.53–25.00	2.25–24.99	3.67–61.97
hkl ranges	0 to 19	−14 to 13	−10 to 9
	0 to 8	−8 to 0	−14 to 17
	−16 to 16	0 to 22	0 to 14
Reflections collected	1486	1499	4586
Independent reflections (𝑅int)	1430 (0.0250)	1450 (0.0219)	4368 (0.0149)
No of refined parameters	121	118	479
Observed reflections [𝐼>2𝜎(𝐼)]	1293	1341	3740
GOF (on 𝐹^2)	1.143	1.062	1.087
Final 𝑅 indices^a[𝐼>2𝜎(𝐼)]	𝑅1=0.0332	𝑅1=0.0301	𝑅1=0.0345
	wR2 = 0.0903	wR2 = 0.0826	wR2 = 0.0830
R indices^a(all data)	𝑅1=0.0375	𝑅1=0.0333	𝑅1=0.0448
	wR2 = 0.0930	wR2 = 0.0852	wR2 = 0.1009
Largest difference peak and hole (e Å^−3)	0.681 and −1.263	0.546 and −0.387	0.418 and −0.493

^aDefined as: 𝑅₁=Σ(|𝐹𝑜|−|𝐹𝑐|)/Σ(|𝐹𝑜|),𝑤𝑅2={Σ[𝑤(𝐹²_𝑜−𝐹²_𝑐)]/Σ[𝑤(𝐹²_𝑜)²]}^1/2, where 𝑤=1/[𝜎²(𝐹²_𝑜)+(𝑎𝑃)²+(𝑏𝑃)] with 𝑃=[max(𝐹²_𝑜,0)+2𝐹²_𝑐]/3.