Synthesis, crystallographic, spectroscopic studies and biological activity of new cobalt(II) complexes with bioactive mixed sulindac and nitrogen-donor ligands

Table 6 Structure refinement of crystal data for compounds (1) and (4)

	Complex (1)		Complex (4)
Empirical formula	C₄₀ H₃₄CoF₂O₁₂S₂		C₅₃ H₃₈CoF₂N₂O₅S₂
Formula weight	867.72		943.90
Wavelength	0.71073 Å		0.71073 Å
Temperature	295(1) K		295(1) K
Space group	P-1		P2(1)/c
Crystal system	Triclinic		Monoclinic
Unit cell dimensions	a = 5.012(3) Å	α = 81.85(1)°	a = 20.930(3) Å	α = 90°
	b = 12.640(8) Å	β = 82.230(9)°	b = 14.836(2) Å	β = 101.705°
	c = 16.22(1) Å	γ = 86.40(1)°	c = 15.807(2) Å	γ = 90°
Volume	1006.9(11) Å³		4806.3(11) Å³
Z	1		4
Absorption coefficient	0.601 mm⁻¹		0.500 mm⁻¹
Density (calculated)	1.431 Mg/m³		1.304 Mg/m³
Crystal size	0.50 × 0.16 × 0.06 mm³		0.53 × 0.46 × 0.05 mm³
F(000)	447		1948
Reflections collected	10,787		52,864
Theta range for data collection	2.56–27.00°		1.69–27.00°
Index ranges	−6 ≤ h ≤ 6, −16 ≤ k ≤ 16, −20 ≤ l ≤ 20		−26 ≤ h ≤ 26, −18 ≤ k ≤ 18, −20 ≤ l ≤ 19
Completeness to theta = 26.99°	98.5%		99.7%
Independent reflections	4334[R(int) = 0.0625]		10,468 [R(int) = 0.0766]
Absorption correction	None		None
Data/restraints/parameters	4334/0/273		10,468/0/603
Refinement method	Full-matrix least-squares on F²		Full-matrix least-squares on F²
Largest diff. peak and hole	1.331 and −0.664 e Å⁻³		2.147 and −0.686 e Å⁻³
Goodness-of-fit on F²	1.210		1.576
R indices (all data)	R1 = 0.1355, wR² = 0.2727		R1 = 0.2349, wR² = 0.4718
Final R indices^a [I > 2sigma(I)]	R1 = 0.1158, wR² = 0.2599		R1 = 0.1941, wR² = 0.4496

^a \({\text{R}}1 = \sum \left\| {{\text{F}}_{0} \left| - \right|{\text{F}}_{\text{c}} } \right\|/\sum {\text{F}}_{0} ,\;{\text{wR}}_{2} = \left\{ {\sum [{\text{w}}({\text{F}}_{0}^{2} - {\text{F}}_{c}^{2} )^{2} ]/\sum [{\text{w}}({\text{F}}_{0}^{2} )^{2} } \right\}^{1/2}\)

ISSN: 2661-801X