****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060026 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.030 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.1222 4.415722 0 2 0 2 20.1143 4.417433 -0.0079 -0.001710 21.1971 4.193850 0 0 2 2 21.1975 4.193781 0.0004 0.000069 21.5564 4.124655 1 1 0 2 21.5610 4.123793 0.0046 0.000862 22.7562 3.909539 0 2 1 2 22.7623 3.908505 0.0061 0.001035 24.0553 3.701002 1 1 1 2 24.0573 3.700702 0.0020 0.000300 27.8238 3.207158 1 2 0 2 27.8264 3.206867 0.0026 0.000291 29.3719 3.041373 0 2 2 2 29.3712 3.041445 -0.0007 -0.000072 29.8315 2.995507 1 2 1 2 29.8326 2.995397 0.0011 0.000109 30.4033 2.940404 1 1 2 2 30.4034 2.940394 0.0001 0.000010 36.0690 2.490073 1 3 0 2 36.0710 2.489936 0.0020 0.000137 37.6811 2.387078 1 3 1 2 37.6827 2.386979 0.0016 0.000099 38.0907 2.362325 0 2 3 2 38.0888 2.362439 -0.0019 -0.000114 38.9184 2.313929 1 1 3 2 38.9148 2.314136 -0.0036 -0.000207 40.8497 2.208797 0 4 0 2 40.8513 2.208716 0.0016 0.000081 41.4674 2.177287 2 1 1 2 41.4726 2.177024 0.0052 0.000263 42.3072 2.135959 0 4 1 2 42.3084 2.135902 0.0012 0.000058 42.9072 2.107449 1 2 3 2 42.9083 2.107398 0.0011 0.000050 43.9014 2.061968 2 2 0 2 43.9030 2.061896 0.0016 0.000072 45.4337 1.995878 1 4 0 2 45.4282 1.996105 -0.0055 -0.000227 46.7782 1.941560 1 4 1 2 46.7702 1.941872 -0.0080 -0.000312 48.7058 1.869082 1 1 4 2 48.7045 1.869129 -0.0013 -0.000046 48.9720 1.859537 1 3 3 2 48.9748 1.859438 0.0028 0.000099 49.8737 1.827989 2 3 0 2 49.8746 1.827957 0.0009 0.000031 50.6292 1.802453 1 4 2 2 50.6320 1.802360 0.0028 0.000092 51.1274 1.786042 2 3 1 2 51.1276 1.786034 0.0002 0.000008 54.7598 1.675778 2 3 2 2 54.7627 1.675696 0.0029 0.000082 55.3469 1.659373 2 2 3 2 55.3447 1.659433 -0.0022 -0.000060 56.6370 1.624579 1 4 3 2 56.6379 1.624554 0.0009 0.000024 57.4688 1.603014 2 4 0 2 57.4524 1.603434 -0.0164 -0.000420 58.4490 1.578430 1 0 5 2 58.4473 1.578473 -0.0017 -0.000042 62.4501 1.486521 1 2 5 2 62.4545 1.486427 0.0044 0.000094 63.4151 1.466194 3 2 0 2 63.4152 1.466191 0.0001 0.000003 65.5978 1.422568 1 5 3 2 65.6027 1.422474 0.0049 0.000094 66.3457 1.408327 2 5 0 2 66.3508 1.408231 0.0051 0.000096 66.9029 1.397939 0 0 6 2 66.9036 1.397927 0.0007 0.000012 69.1134 1.358506 3 0 3 2 69.1144 1.358488 0.0010 0.000018 73.9301 1.281413 1 2 6 2 73.9266 1.281465 -0.0035 -0.000052 rmse = 0.00004883366 A =4.6629(2) B =8.8349(3) C =8.3876(2) Alpha =90 Beta =90 Gamma =90 Volume = 345.54(1)