Table 1.

Crystal data and structure refinement for compounds 1a and 1b.

	Compound 1a	Compound 1b
Empirical formula	C7H16Cl4N3O2RuS	C7H16Cl4N3ORuS
Formula weight	449.16 g/mol	433.16 g/mol
Temperature	150(2) K	293(2) K
Wavelength	0.71073 Å	0.71073 Å
Crystal system	Triclinic	Monoclinic
Space group	P 31 2 1	C 2/c
Unit cell dimensions	a = 8.233 Å	a = 14.4860(8) Å
	b = 8.233 Å	b = 7.8741(3) Å
	c = 38.9269(3) Å	c = 27.3464(15) Å
	α = 90°	α = 90°
	β = 90°	β = 91.457(2)°
	γ = 120°	γ = 90°
Volume	2284.943(18) Å3	3118.2(3)  Å3
Z	6	8
Density (calculated)	1.959 g/cm3	1.845 g/cm3
Absorption coefficient	1.864 mm−1	1.813 mm−1
F(000)	1338	1720
Crystal size	0.1 × 0.1 × 0.1 mm	0.08 × 0.05 × 0.05 mm
Theta range for data collection	3.26 to 28.71°	3.22 to 27.49°
Reflections collected	7263	5747
Independent reflections	3830 [R(int) = 0.0166]	3501 [R(int ) = 0.0290]
Refinement method	Full-matrix least-squares on F 2	Full-matrix least-squares on F 2
Data/restraints/parameters	3830/0/166	3501/0/172
Goodness-of-fit on F 2	1.068	1.080
Final R indices [I  > 2 sigma(I)]	R 1 a = 0.0236, w R 2 b = 0.0571	R 1 = 0.0500, w R 2 = 0.1120
R indices (all data)	R 1 = 0.0261, w R 2 = 0.0583	R 1 = 0.0761, w R 2 = 0.1229
Largest diff. peak and hole	1.229 and −0.686 e·Å3	1.098 and −0.560 e·Å−3

^a R ₁ = ∑(|F _o | −|F _c|)/∑|F _o |; ^b w R ₂ = {[w(F _o ² − F _c ²)²]/∑[w F _o ²]}^1/2.