****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060447 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.073 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 30.8224 2.905280 4 0 0 2 30.8240 2.905128 0.0016 0.000152 34.5597 2.598510 4 2 0 2 34.5609 2.598425 0.0012 0.000085 36.3001 2.477566 3 3 2 2 36.3011 2.477501 0.0010 0.000065 37.9710 2.372085 4 2 2 2 37.9720 2.372027 0.0010 0.000058 39.5862 2.278761 4 3 1 2 39.5824 2.278970 -0.0038 -0.000208 42.6491 2.121648 5 2 1 2 42.6500 2.121605 0.0009 0.000042 48.3075 1.885142 6 1 1 2 48.3088 1.885096 0.0013 0.000046 54.7549 1.677129 4 4 4 2 54.7497 1.677276 -0.0052 -0.000148 57.1835 1.611443 6 4 0 2 57.1823 1.611475 -0.0012 -0.000032 59.5513 1.552820 6 4 2 2 59.5498 1.552856 -0.0015 -0.000036 64.1155 1.452717 8 0 0 2 64.1231 1.452564 0.0076 0.000153 74.8961 1.267875 8 4 2 2 74.8943 1.267902 -0.0018 -0.000026 rmse = 0.00003940670 A = 11.6205(2) B = 11.6205(2) C = 11.6205(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1569.19(8)