SADABS - Bruker area detector absorption corrections ------------------------------------------------------ Laue group number 2 selected Laue group numbers: [1] -1 [8] -3m (rhombohedral axes) [2] 2/m (Y unique) [9] -31m (Z unique) [3] mmm [10] -3m1 (Z unique) [4] 4/m (Z unique) [11] 6/m (Z unique) [5] 4/mmm (Z unique) [12] 6/mmm (Z unique) [6] -3 (rhombohedral axes) [13] m3 [7] -3 (Z unique) [14] m3m Friedel opposites not treated as equivalent for parameter fitting Reading batch 1 from file jm0.raw Reading batch 2 from file jm1.raw Reading batch 3 from file jm2.raw Reading batch 4 from file jm3.raw Reading batch 5 from file jm4.raw Mean and maximum errors in direction cosine check function = 0.000 0.000 The mean error should not exceed 0.005, and is usually caused by matrix changes during data processing. Maximum 2-theta = 58.11 degrees 11195 Reflections of which 5311 unique; 5.95 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 1429 2279 1213 381 9 0 0 0 0 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 92 97 101 126 119 731 710 655 2680 Settings for parameter refinement: (Intensity/sigma) threshold = 5.000 (Intensity+sigma)/(Mean Intensity) threshold = 0.250 Savitsky-Golay smoothing applied to incident beam correction Maximum odd and even order spherical harmonic coefficients = 5 4 Sigma(I) values NOT rescaled 8982 Reflections employed for parameter determination Effective data to parameter ratio = 5.58 R(int) = 0.0287 before parameter refinement Cycle R(decay) R(absor) 1 0.0225 0.0200 2 0.0189 0.0187 3 0.0184 0.0184 4 0.0183 0.0183 5 0.0183 0.0183 6 0.0183 0.0184 7 0.0183 0.0184 8 0.0184 0.0184 9 0.0184 0.0184 10 0.0184 0.0185 R(int) = 0.0185 after parameter refinement Batch R(int) Factor range Sigma(ib) Sigma(db) K(sigI) Total I>2sig(I) 1 0.0189 0.865 - 1.116 0.0348 0.0250 1.000 3614 3409 2 0.0194 0.836 - 1.064 0.0263 0.0222 1.000 2603 2460 3 0.0169 0.881 - 1.104 0.0241 0.0149 1.000 1788 1121 4 0.0174 0.918 - 1.142 0.0158 0.0129 1.000 572 334 5 0.0195 0.933 - 1.147 0.0317 0.0172 1.000 2618 2151 Sigma(ib) and sigma(db) are the square roots of the variances of the normalized incident and diffracted beam correction factors. K(sigI) multiplies the sigma(I) values for the batch in question. Background contribution to sig(I) = 0.0000 times mean intensity 2-theta dependent absorption corrections applied for an effective sphere with mu*diameter = 0.150 11195 Corrected reflections written to file jms.hkl Maximum and minimum effective transmission: 0.894409 0.744125