****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040159 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.047 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 31.0296 2.883969 4 0 0 2 31.0318 2.883765 0.0022 0.000204 34.7944 2.579630 4 2 0 2 34.7987 2.579318 0.0043 0.000313 36.5472 2.459672 3 3 2 2 36.5532 2.459283 0.0060 0.000390 38.2366 2.354658 4 2 2 2 38.2378 2.354584 0.0012 0.000074 39.8639 2.262094 4 3 1 2 39.8617 2.262211 -0.0022 -0.000117 42.9503 2.106235 5 2 1 2 42.9552 2.106004 0.0049 0.000231 44.4406 2.038926 4 4 0 2 44.4359 2.039130 -0.0047 -0.000204 48.6632 1.871241 6 1 1 2 48.6634 1.871234 0.0002 0.000007 55.1668 1.664845 4 4 4 2 55.1633 1.664942 -0.0035 -0.000098 57.6170 1.599677 6 4 0 2 57.6190 1.599625 0.0020 0.000052 60.0143 1.541328 6 4 2 2 60.0096 1.541437 -0.0047 -0.000109 64.6303 1.441858 8 0 0 2 64.6291 1.441882 -0.0012 -0.000024 65.7592 1.419795 7 4 1 2 65.7554 1.419868 -0.0038 -0.000073 73.3987 1.289635 8 4 0 2 73.3971 1.289659 -0.0016 -0.000024 75.5202 1.258565 8 4 2 2 75.5193 1.258578 -0.0009 -0.000013 76.5693 1.243902 7 6 1 2 76.5726 1.243857 0.0033 0.000045 77.6227 1.229622 6 6 4 2 77.6212 1.229641 -0.0015 -0.000020 78.6596 1.215981 8 5 1 2 78.6657 1.215902 0.0061 0.000079 82.8095 1.165212 8 5 3 2 82.8091 1.165217 -0.0004 -0.000005 rmse = 0.00004047853 A = 11.5350(1) B = 11.5350(1) C = 11.5350(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1534.82(5)