Synthesis and Characterization of New Palladium(II) Thiosemicarbazone Complexes and Their Cytotoxic Activity against Various Human Tumor Cell Lines

Table 1

Crystal data and structure refinement for HTSC³, HTSC⁴, and [Pd(TSC¹)₂].

Compound	HTSC^3	HTSC^4	[Pd(TSC^1)2]
Empirical formula	C14H13N3OS	C18H15N3S	C20H24N6S2Pd
Formula weight	271.33	305.39	518.97
Temperature (K)	213	213	213
Crystal system	Triclinic	Orthorhombic	Monoclinic
Space group	P-1	P212121	C2/c
𝑎 (Å)	6.3202(7)	5.3471(3)	23.456(2)
𝑏 (Å)	10.357(1)	15.7563(9)	7.7080(4)
𝑐 (Å)	11.506(1)	16.456(2)	12.3813(10)
𝛼 (°)	65.95(1)	90	90
𝛽 (°)	80.14(1)	90	97.96(1)
𝛾 (°)	85.32(1)	90	90
Volume (Å^3)	677.56(13)	1554.91(18)	2216.9(3)
𝑍	2	4	4
Density (g/cm^3)	1.33	1.305	1.555
Absorption coeff. (mm^−1)	0.234	0.208	1.044
Crystal size (mm)	0.7×0.3×0.2	0.7×0.05×0.05	0.4×0.4×0.4
𝜃 range for data collect. (°)	3–28	2–26	3–28
Index ranges	−7≤ℎ≤8	−6≤ℎ≤6	−30≤ℎ≤30
	−13≤𝑘≤13	−18≤𝑘≤19	−9≤𝑘≤10
	−15≤𝑙≤15	−22≤𝑙≤22	−16≤𝑙≤16
Reflections collected	7186	10232	10366
Independent reflections	2997; (𝑅int=0.024)	3005; (𝑅int=0.050)	2662; (𝑅int=0.042)
Max./min. transmission	0.8534/0.9547	0.8683/0.9897	0.7171/0.9674
Data/parameters	2997/224	3005/259	2662/180
Goodness-of-fit on 𝐹^2	0.803	0.804	0.841
Final 𝑅 indices [𝐼>2𝜎(𝐼)]	𝑅1=0.0289	𝑅1=0.0322	𝑅1=0.0235
	𝜔𝑅2=0.0685	𝜔𝑅2=0.0624	𝜔𝑅2=0.0442
𝑅 indices (all data)	𝑅1=0.0478	𝑅1=0.0486	𝑅1=0.0317
	𝜔𝑅2=0.0717	𝜔𝑅2=0.0653	𝜔𝑅2=0.0454
Lgst diff. peak/hole (𝑒Å^−3)	0.19/−0.16	−0.1/0.03	−0.31/0.07