Synthesis, DNA-Binding, Anticancer Evaluation, and Molecular Docking Studies of Bishomoleptic and Trisheteroleptic Ru-Diimine Complexes Bearing 2-(2-Pyridyl)-quinoxaline

Table 1

Crystal data and structure refinement for 1 and 2.

Identification code	1	2
Empirical formula	C34H27Cl2F12N7O0.5P2Ru	C35.7H26.4Cl1.4F12N7O0.3P2Ru
Formula weight	1003.54	998.88
Temperature	293(2) K	293(2) K
Wavelength	0.71073 A	0.71073 A
Crystal system, space group	Orthorhombic, Pbca	Monoclinic, P21/n
Unit cell dimensions	a = 28.44(1) A alpha = 90 deg.	a = 11.026(1) A alpha = 90 deg.
	b = 19.332(9) A beta = 90 deg.	b = 14.398(1) A beta = 90.284(1) deg.
	c = 14.369(7) A gamma = 90 deg.	c = 24.972(2) A gamma = 90 deg.
Volume	7900(6) A^3	3964.3(6) A^3
Z, calculated density	8, 1.689 Mg/m^3	4, 1.674 Mg/m^3
Absorption coefficient	0.708 mm^−1	0.666 mm^−1
F(000)	4008	1991
Crystal size	0.31 × 0.24 × 0.12 mm	0.32 × 0.17 × 0.15 mm
Theta range for data collection	1.78–24.75 deg.	1.63–25.16 deg.
Limiting indices	−33 ≤ h ≤ 33, −22 ≤ k ≤ 22, −16 ≤ l ≤ 16	13 ≤ h ≤ 13, −17 ≤ k ≤ 17, −29 ≤ l ≤ 29
Reflections collected/unique	56369/6722 (R(int) = 0.0820)	42163/7067 (R(int) = 0.0732)
Data/restraints/parameters	6722/5/569	7067/248/664
Goodness-of-fit on F^2	1.032	1.078
Final R indices (I > 2sigma(I))	R1 = 0.0657, wR2 = 0.1604	R1 = 0.0655, wR2 = 0.1455
Largest diff. peak and hole	2.22 and −1.01 e.A^−3	0.59 and −0.53 e.A^−3