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

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

  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 indicesa [I > 2sigma(I)] R1 = 0.1158, wR2 = 0.2599 R1 = 0.1941, wR2 = 0.4496
  1. a \({\text{R}}1 = \sum \left\| {{\text{F}}_{0} \left| - \right|{\text{F}}_{\text{c}} } \right\|/\sum {\text{F}}_{0} ,\;{\text{wR}}_{2} = \left\{ {\sum [{\text{w}}({\text{F}}_{0}^{2} - {\text{F}}_{c}^{2} )^{2} ]/\sum [{\text{w}}({\text{F}}_{0}^{2} )^{2} } \right\}^{1/2}\)