-------------------------------------------------------------------------------- Unit cell information -------------------------------------------------------------------------------- A 1 5.3172 .0014 B 1 8.8053 .0033 C 1 20.6407 .0068 BETA 1 91.6945 .0173 MOSAICITY 1 1.249 .013 -------------------------------------------------------------------------------- Crystal Information -------------------------------------------------------------------------------- Crystal size: 0.1 x 0.1 x 0.2 mm Crystal Colour: Colourless Collection Temperature: 298K Setup: 50/80; 10s; 2deg; 30mm -------------------------------------------------------------------------------- Sortav Absorption Correction Summary -------------------------------------------------------------------------------- BEFORE the absorption correction R(merge) on F = 0.115 R(merge) on F^2 = 0.055 Rw(merge) on F^2 = 1.575 There are 5958 contibuting reflections. Absorption factors: A(min) = 0.880E+00. A(max) = 0.104E+01 AFTER this absorption correction R(merge) on F = 0.109 R(merge) on F^2 = 0.050 Rw(merge) on F^2 = 1.584 with the same 5958 reflections. -------------------------------------------------------------------------------- Scaling Data Summary -------------------------------------------------------------------------------- SHELLPERCENT F 10 10 0 1 2 3 4 5-6 7-8 9-12 13-19 >19 20.40 1.87 .0 2.2 18.6 8.2 36.1 31.1 3.8 .0 .0 .0 100.0 1.87 1.49 .0 .6 10.6 14.7 34.1 35.3 4.7 .0 .0 .0 100.0 1.49 1.30 .0 .0 10.9 15.2 33.9 38.8 1.2 .0 .0 .0 100.0 1.30 1.18 .0 .6 10.2 19.3 29.0 39.8 1.1 .0 .0 .0 100.0 1.18 1.10 .0 2.5 11.5 28.7 30.6 26.8 .0 .0 .0 .0 100.0 1.10 1.03 .0 1.8 12.9 27.5 31.0 26.3 .6 .0 .0 .0 100.0 1.03 .98 .0 4.7 19.4 23.5 25.9 25.9 .6 .0 .0 .0 100.0 .98 .94 .0 5.6 16.8 32.9 22.4 22.4 .0 .0 .0 .0 100.0 .94 .90 4.5 13.5 23.2 33.5 12.3 12.9 .0 .0 .0 .0 95.5 .90 .87 17.5 31.9 25.9 19.3 2.4 3.0 .0 .0 .0 .0 82.5 20.40 .87 2.2 6.2 15.9 22.0 26.0 26.5 1.3 .0 .0 .0 97.8 SHELLIOVERS F 10 20.40 1.87 9.8 18.0 24.6 26.8 30.6 38.3 71.0 29.0 100.0 1.87 1.49 16.5 31.2 37.1 40.0 48.2 69.4 90.6 9.4 100.0 1.49 1.30 13.3 32.7 48.5 58.8 71.5 86.1 99.4 .6 100.0 1.30 1.18 19.3 42.0 57.4 68.2 77.3 92.0 100.0 .0 100.0 1.18 1.10 21.0 51.6 70.1 77.7 84.7 95.5 100.0 .0 100.0 1.10 1.03 25.7 55.6 72.5 79.5 88.9 98.2 100.0 .0 100.0 1.03 .98 28.2 59.4 79.4 90.0 98.2 99.4 100.0 .0 100.0 .98 .94 42.2 75.8 94.4 96.9 98.8 100.0 100.0 .0 100.0 .94 .90 41.9 78.7 92.9 94.8 94.8 95.5 95.5 .0 95.5 .90 .87 40.4 72.3 81.3 82.5 82.5 82.5 82.5 .0 82.5 20.40 .87 25.5 51.1 65.1 70.8 76.9 85.1 93.7 4.2 97.8 SHELLRFACTOR F 10 20.40 1.87 36.4 1.7 1.6 1.756 .054 .060 1.87 1.49 7.7 .7 .7 .995 .124 .090 1.49 1.30 2.8 .5 .5 .880 .247 .162 1.30 1.18 2.4 .6 .6 .870 .305 .200 1.18 1.10 2.1 .7 .7 .771 .380 .227 1.10 1.03 1.4 .7 .7 .750 .598 .312 1.03 .98 .7 .8 .8 .621 .970 .685 .98 .94 .3 .9 .9 .838 .000 .000 .94 .90 .2 1.1 1.1 .814 .000 .000 .90 .87 .0 1.5 1.5 .767 .000 .000 20.40 .87 5.9 .9 .9 .941 .119 .065 -------------------------------------------------------------------------------- Data Collection Procedure -------------------------------------------------------------------------------- -------------------------------------------------------------------------------