Synthesis and Characterization of Novel Ruthenium(III) Complexes with Histamine

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=8.233Å	𝑎=14.4860(8)Å
	𝑏=8.233Å	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)Å^3	3118.2(3)Å^3
Z	6	8
Density (calculated)	1.959 g/cm^3	1.845 g/cm^3
Absorption coefficient	1.864mm^−1	1.813mm^−1
F(000)	1338	1720
Crystal size	0.1×0.1×0.1mm	0.08×0.05×0.05mm
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^a1=0.0236, 𝑤𝑅^b2=0.0571	𝑅1=0.0500,𝑤𝑅2=0.1120
R indices (all data)	𝑅1=0.0261, 𝑤𝑅2=0.0583	𝑅1=0.0761,𝑤𝑅2=0.1229
Largest diff. peak and hole	1.229 and −0.686 e⋅ Å^3	1.098 and −0.560 e⋅ Å^−3

^a𝑅₁=∑(|𝐹_𝑜|−|𝐹_𝑐|)/∑|𝐹_𝑜|;^b𝑤𝑅₂={[𝑤(𝐹²_𝑜−𝐹²_𝑐)²]/∑[𝑤𝐹²_𝑜]}^1/2