****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050599 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.029 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.9957 5.914393 0 0 2 2 15.0028 5.911609 0.0071 0.002783 19.5327 4.547606 1 0 1 2 19.5379 4.546416 0.0052 0.001190 25.3390 3.515976 1 1 1 2 25.3414 3.515650 0.0024 0.000326 28.5624 3.125682 1 1 2 2 28.5643 3.125481 0.0019 0.000201 30.2385 2.955970 0 0 4 2 30.2402 2.955805 0.0017 0.000165 32.2917 2.772384 0 2 0 2 32.2926 2.772309 0.0009 0.000075 35.7697 2.510167 0 2 2 2 35.7720 2.510009 0.0023 0.000158 36.4832 2.462657 2 0 0 2 36.4848 2.462550 0.0016 0.000107 39.7475 2.267460 0 2 3 2 39.7469 2.267493 -0.0006 -0.000034 40.3306 2.235988 1 2 2 2 40.3241 2.236335 -0.0065 -0.000347 40.8116 2.210719 2 1 1 2 40.8087 2.210869 -0.0029 -0.000150 44.8104 2.022156 0 2 4 2 44.8122 2.022079 0.0018 0.000078 45.5836 1.989616 1 1 5 2 45.5816 1.989698 -0.0020 -0.000083 46.4514 1.954423 2 1 3 2 46.4531 1.954354 0.0017 0.000069 48.0759 1.892067 2 0 4 2 48.0783 1.891979 0.0024 0.000088 49.4965 1.841005 2 2 0 2 49.4937 1.841102 -0.0028 -0.000097 50.1329 1.819103 2 2 1 2 50.1307 1.819178 -0.0022 -0.000075 50.7243 1.799260 0 2 5 2 50.7294 1.799093 0.0051 0.000167 52.0080 1.757803 2 2 2 2 52.0073 1.757825 -0.0007 -0.000022 52.6661 1.737365 1 1 6 2 52.6651 1.737395 -0.0010 -0.000031 52.8917 1.730480 1 3 0 2 52.8950 1.730380 0.0033 0.000101 53.5060 1.712042 1 3 1 2 53.5027 1.712140 -0.0033 -0.000098 55.0332 1.668064 2 2 3 2 55.0333 1.668061 0.0001 0.000003 57.3459 1.606132 0 2 6 2 57.3456 1.606141 -0.0003 -0.000009 58.2079 1.584371 1 3 3 2 58.2071 1.584389 -0.0008 -0.000019 60.2604 1.535195 1 1 7 2 60.2591 1.535225 -0.0013 -0.000030 60.8764 1.521120 3 1 2 2 60.8754 1.521143 -0.0010 -0.000023 62.1348 1.493286 1 3 4 2 62.1337 1.493309 -0.0011 -0.000023 62.8548 1.477893 0 0 8 2 62.8544 1.477902 -0.0004 -0.000009 63.6229 1.461881 3 1 3 2 63.6244 1.461851 0.0015 0.000030 64.0757 1.452634 2 2 5 2 64.0724 1.452702 -0.0033 -0.000068 64.5839 1.442420 0 2 7 2 64.5843 1.442412 0.0004 0.000008 66.9799 1.396499 1 3 5 2 66.9839 1.396426 0.0040 0.000073 69.6384 1.349521 0 4 2 2 69.6366 1.349551 -0.0018 -0.000031 74.8994 1.267193 2 0 8 2 74.8985 1.267206 -0.0009 -0.000013 76.4952 1.244672 2 2 7 2 76.4990 1.244620 0.0038 0.000052 79.2125 1.208638 1 3 7 2 79.2093 1.208679 -0.0032 -0.000041 81.2392 1.183515 2 4 2 2 81.2419 1.183481 0.0027 0.000033 rmse = 0.00002962854 A =4.9251(1) B =5.54462(8) C =11.8232(2) Alpha =90 Beta =90 Gamma =90 Volume = 322.866(7)