****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050601 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.046 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.5691 5.360663 1 1 0 2 16.5745 5.358926 0.0054 0.001737 19.4461 4.571685 1 0 1 2 19.4483 4.571172 0.0022 0.000514 23.2021 3.837936 0 2 0 2 23.2068 3.837169 0.0047 0.000767 23.7906 3.744129 2 0 0 2 23.7963 3.743242 0.0057 0.000887 26.1150 3.415320 1 2 0 2 26.1193 3.414760 0.0043 0.000560 31.0079 2.885842 0 0 2 2 31.0058 2.886034 -0.0021 -0.000192 33.4611 2.679369 2 2 0 2 33.4599 2.679463 -0.0012 -0.000094 35.3350 2.541264 1 1 2 2 35.3391 2.540979 0.0041 0.000285 37.1566 2.420600 1 3 0 2 37.1551 2.420696 -0.0015 -0.000097 39.0643 2.306530 0 2 2 2 39.0653 2.306472 0.0010 0.000058 39.4367 2.285577 2 0 2 2 39.4365 2.285586 -0.0002 -0.000009 40.9504 2.204424 1 2 2 2 40.9541 2.204234 0.0037 0.000190 42.8244 2.112091 2 3 0 2 42.8257 2.112031 0.0013 0.000060 45.7566 1.983193 2 3 1 2 45.7510 1.983424 -0.0056 -0.000231 46.2358 1.963727 2 2 2 2 46.2380 1.963637 0.0022 0.000090 48.6580 1.871390 4 0 0 2 48.6516 1.871621 -0.0064 -0.000231 49.7407 1.833123 3 1 2 2 49.7432 1.833036 0.0025 0.000087 51.1410 1.786123 3 3 0 2 51.1353 1.786309 -0.0057 -0.000185 53.6815 1.707360 2 4 0 2 53.6808 1.707380 -0.0007 -0.000021 54.5545 1.682060 4 2 0 2 54.5502 1.682183 -0.0043 -0.000123 57.6880 1.597847 0 4 2 2 57.6920 1.597747 0.0040 0.000100 60.9904 1.518934 3 3 2 2 60.9918 1.518903 0.0014 0.000031 64.5698 1.443043 0 0 4 2 64.5711 1.443017 0.0013 0.000025 65.7456 1.420035 2 5 0 2 65.7411 1.420121 -0.0045 -0.000086 67.0858 1.394866 5 2 0 2 67.0858 1.394865 0.0000 0.000001 75.7045 1.255941 5 2 2 2 75.7093 1.255874 0.0048 0.000067 76.8901 1.239492 1 3 4 2 76.8899 1.239496 -0.0002 -0.000003 78.7167 1.215227 4 4 2 2 78.7201 1.215183 0.0034 0.000045 80.6067 1.191412 2 3 4 2 80.6018 1.191473 -0.0049 -0.000061 87.3215 1.116194 2 6 2 2 87.3243 1.116166 0.0028 0.000028 88.7270 1.102101 2 4 4 2 88.7254 1.102117 -0.0016 -0.000016 rmse = 0.00003982864 A = 7.4864(2) B = 7.6743(2) C = 5.7720(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 331.627(9)