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Table 2 Crystal data and structure refinement for 4

From: Novel Gold(I) and Silver(I) Complexes of Phosphorus-1,1,-dithiolates and Molecular Structure of [O,O’-(Bornyl)2PS2]H3NC(CH3)3

Empirical formula C24 H46 N O2 P S2  
Formula weight 475.71  
Temperature 130(2) K  
Wavelength 71.073 pm  
Crystal system Orthorhombic  
Space group P2(1)2(1)2(1)  
Unit cell dimensions a = 1029.440(10) pm α= 90°
  b = 1366.64(2) pm β= 90°
  c = 1949.83(2) pm δ = 90°
Volume 2.74316(6) nm3  
Z 4  
Density (calculated) 1.152 Mg/m3  
Absorption coefficient 0.272 mm-1  
F(000) 1040  
Crystal size 0.5 × 0.4 × 0.3 mm3  
Theta range for data collection 2.98 to 30.51°  
Index ranges −14 < =h < =14, -19 < =k < =19, -27 < =l < =27  
Reflections collected 56268  
Independent reflections 8360 [R(int) = 0.0375]  
Completeness to theta = 30.51° 99.8%  
Absorption correction Semi-empirical from equivalents  
Max. and min. transmission 1 and 0.98374  
Refinement method Full-matrix least-squares on F2  
Data / restraints / parameters 8360 / 0 / 390  
Goodness-of-fit on F2 0.997  
Final R indices [I > 2sigma(I)] R1 = 0.0348, wR2 = 0.0909  
R indices (all data) R1 = 0.0403, wR2 = 0.0925  
Absolute structure parameter 0.01(5)  
Largest diff. peak and hole 0.626 and −0.309 e.Å-3