SHELXS-97[3].All the non-hydrogen atoms are refinement program. After so many cycles of located in the beginning itself. refinement the R factors dropped to 0.0533. Further Refinement refinement of the constructure was carried out with The positional co-ordinates, which were obtained individuals an isotropic temperature factors of the from SHELXS 97 and isotropic temperature factors, exponential form. were subjected to refinement by SHELXL [4] Table 1: Crystal data of tricyclazole Empirical formula C9 H7 N3 S Formula weight 189.24 Temperature 293(2) K Wavelength 0.71073 A Crystal system Orthorhombic space group Pca21 a 14.896(5) A alpha 90.000(5) deg. b 7.410(5) A beta 90.000(5) deg. c 7.556(5) A gamma 90.000(5) deg. Volume 834.0(8) A^3 Z, Calculated density 4, 1.507 Mg/m3 Absorption coefficient 0.335 mm-1 F (000) 392 Crystal size 0.30 0.20 0.20 mm Theta range for data 3.07 to 34.03 deg. collection -23<=h<=23, -9<=k<=11, Limiting indices -10<=l<=11 8479 / 3134 Reflections collected/unique [R (int) = 0.0241] Completeness to theta 34.03 99.6 % Semi-empirical from Absorption correction equivalents Max. and min. transmission 0.9360 and 0.9062 Full-matrix least-squares on Refinement method F2 Data/restraints/parameters 3134 / 1 / 126 Goodness-of-fit on F2 1.061 Final R indices [I>2sigma (I)] R1=0.0433, wR2=0.1105 R indices (all data) R1=0.0533, wR2=0.1187 Absolute structure parameter 0.00(8) Largest diff. peak and hole 0.619 and -0.290 e.A-3 Empirical formula C9 H7 N3 S Formula weight 189.24 Temperature 293(2) K Wavelength 0.71073 A
SHELXS-97[3].All the non-hydrogen atoms are located in the beginning itself. Refinement The positional co-ordinates, which were obtained from SHELXS 97 and isotropic temperature factors, were subjected to refinement by SHELXL [4] refinement program. After so many cycles of refinement the R factors dropped to 0.0533. Further refinement of the constructure was carried out with individuals an isotropic temperature factors of the exponential form. Table 1: Crystal data of tricyclazole Empirical formula C9 H7 N3 S Formula weight 189.24 Temperature 293(2) K Wavelength 0.71073 A Crystal system Orthorhombic space group Pca21 a 14.896(5) A alpha 90.000(5) deg. b 7.410(5) A beta 90.000(5) deg. c 7.556(5) A gamma 90.000(5) deg. Volume 834.0(8) A^3 Z, Calculated density 4, 1.507 Mg/m3 Absorption coefficient 0.335 mm-1 F (000) 392 Crystal size 0.30 0.20 0.20 mm Theta range for data 3.07 to 34.03 deg. collection Limiting indices -23<=h<=23, -9<=k<=11, -10<=l<=11 Reflections collected/unique 8479 / 3134 [R (int) = 0.0241] Completeness to theta 34.03 99.6 % Absorption correction Semi-empirical from equivalents Max. and min. transmission 0.9360 and 0.9062 Refinement method Full-matrix least-squares on F2 Data/restraints/parameters 3134 / 1 / 126 Goodness-of-fit on F2 1.061 Final R indices [I>2sigma (I)] R1=0.0433, wR2=0.1105 R indices (all data) R1=0.0533, wR2=0.1187 Absolute structure parameter 0.00(8) Largest diff. peak and hole 0.619 and -0.290 e.A-3 Empirical formula C9 H7 N3 S Formula weight 189.24 Temperature 293(2) K Wavelength 0.71073 A
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