****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060435 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.062 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.1502 6.281074 1 1 0 2 14.1539 6.279425 0.0037 0.001649 20.0337 4.442043 2 0 0 2 20.0420 4.440224 0.0083 0.001819 22.4351 3.970397 2 1 0 2 22.4291 3.971457 -0.0060 -0.001060 24.5938 3.625691 2 1 1 2 24.5956 3.625428 0.0018 0.000263 31.9035 2.808073 3 1 0 2 31.9015 2.808244 -0.0020 -0.000171 35.0335 2.563583 2 2 2 2 35.0338 2.563565 0.0003 0.000018 37.9384 2.373382 3 2 1 2 37.9381 2.373400 -0.0003 -0.000018 40.6626 2.220198 4 0 0 2 40.6642 2.220112 0.0016 0.000086 43.2473 2.093114 4 1 1 2 43.2467 2.093142 -0.0006 -0.000027 45.7096 1.985770 4 2 0 2 45.7106 1.985729 0.0010 0.000042 48.0744 1.893339 3 3 2 2 48.0750 1.893318 0.0006 0.000021 50.3539 1.812736 4 2 2 2 50.3545 1.812714 0.0006 0.000022 52.5613 1.741594 4 3 1 2 52.5611 1.741599 -0.0002 -0.000005 56.7949 1.621266 5 2 1 2 56.7921 1.621341 -0.0028 -0.000075 58.8328 1.569812 4 4 0 2 58.8310 1.569856 -0.0018 -0.000044 60.8256 1.523012 5 3 0 2 60.8268 1.522984 0.0012 0.000028 62.7836 1.480094 6 0 0 2 62.7845 1.480075 0.0009 0.000019 64.7100 1.440564 5 3 2 2 64.7082 1.440599 -0.0018 -0.000035 68.4700 1.370259 5 4 1 2 68.4686 1.370283 -0.0014 -0.000024 70.3141 1.338737 6 2 2 2 70.3116 1.338778 -0.0025 -0.000041 72.1285 1.309431 6 3 1 2 72.1336 1.309351 0.0051 0.000080 73.9356 1.281804 4 4 4 2 73.9370 1.281782 0.0014 0.000021 79.2591 1.208462 7 2 1 2 79.2580 1.208476 -0.0011 -0.000014 82.7509 1.166057 7 3 0 2 82.7507 1.166060 -0.0002 -0.000003 86.2153 1.127828 6 5 1 2 86.2162 1.127818 0.0009 0.000010 89.6683 1.093102 7 4 1 2 89.6677 1.093108 -0.0006 -0.000006 rmse = 0.00002379868 A = 8.88044(5) B = 8.88044(5) C = 8.88044(5) Alpha = 90. Beta = 90. Gamma = 90. Volume = 700.33(1)