Synthesis of Amino Acid Schiff Base Nickel (II) Complexes as Potential Anticancer Drugs In Vitro

Table 3

Crystallographic and structure refinement data for complexes 1, 2, and 3.

Complex	1	2	3
Empirical formula	C31H26N4NiO4	C34H36N4NiO7	C35H28N4NiO4
Formula weight	577.27	671.38	627.32
Temperature (K)	298 (2)	298 (2)	298 (2)
Wavelength (Å)	0.71073	0.71073	0.71073
Crystal system	Monoclinic	Monoclinic	Monoclinic
Space group	C 2	P 21/c	P 21
a (Å)	16.9956 (14)	12.9281 (12)	12.5532 (11)
b (Å)	16.7323 (13)	11.9960 (11)	19.1631 (16)
c (Å)	12.4490 (9)	22.131 (2)	14.850 (4)
α = γ (°)	90	90	90
β (°)	130.648 (3)	104.568 (2)	111.483 (3)
V (Å^3)	2686.0 (4)	3321.8 (5)	3324.2 (10)
Z	4	4	4
Dcalc (Mg⋅m^−3)	1.427	1.342	1.257
F (000)	1200	1408	1310
Absorption coefficient (mm^−1)	0.767	0.637	0.626
Crystal size (mm)	0.22 × 0.21 × 0.15	0.36 × 0.20 × 0.11	0.43 × 0.36 × 0.25
θ Range (°)	2.434 to 25.016	2.549 to 25.020	2.587 to 25.020
Limiting indices	–20≤ h ≤ 15; –19≤ k ≤ 19;	–10≤ h ≤ 15; –12≤ k ≤ 14;	–14≤ h ≤ 11; –22≤ k ≤ 21;
	–14l ≤ 14	–26l ≤ 16	–17l ≤ 17
Reflections collected	6750	15812	16814
Unique reflections	4497	5824	10297
Rint	0.0243	0.0988	0.0467
Data, restraints, parameters	4497, 1, 363	5824, 0, 421	10297, 1649, 795
Goodness–of–fit on F^2	0.961	1.089	0.964
Absolute structure parameter	−0.009 (11)		0.000 (15)
Final R indices [I > 2σ (I)]	R1 = 0.0381, wR2 = 0.0787	R1 = 0.0949, wR2 = 0.2006	R1 = 0.0502, wR2 = 0.1044
R Indices (all data)	R1 = 0.0560, wR2 = 0.0868	R1 = 0.1568, wR2 = 0.2242	R1 = 0.1001, wR2 = 0.1233
Largest diff. Peak and hole (e·Å^−3)	0.437 and -0.196	0.904, and -0.853	0.295, and -0.281