****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061087 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.014 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.7936 9.036486 0 2 0 2 9.8034 9.027477 0.0098 0.009009 10.5053 8.425031 1 1 0 2 10.5138 8.418200 0.0085 0.006831 18.6443 4.758745 2 0 0 2 18.6475 4.757923 0.0032 0.000822 21.0970 4.210352 2 2 0 2 21.1033 4.209100 0.0063 0.001252 26.3603 3.379964 1 3 1 2 26.3602 3.379981 -0.0001 -0.000017 27.2248 3.274512 2 4 0 2 27.2239 3.274618 -0.0009 -0.000106 28.5624 3.124058 3 1 0 2 28.5620 3.124103 -0.0004 -0.000045 30.4066 2.938563 2 2 1 2 30.4075 2.938474 0.0009 0.000089 31.8840 2.805631 3 3 0 2 31.8789 2.806067 -0.0051 -0.000436 32.7604 2.732517 -3 3 1 2 32.7605 2.732509 0.0001 0.000008 33.0971 2.705472 1 5 1 2 33.0966 2.705515 -0.0005 -0.000043 34.5855 2.592325 0 6 1 2 34.5882 2.592130 0.0027 0.000195 35.4136 2.533558 -2 0 2 2 35.4141 2.533520 0.0005 0.000038 37.7307 2.383065 3 5 0 2 37.7302 2.383097 -0.0005 -0.000032 38.4948 2.337485 -3 5 1 2 38.4938 2.337545 -0.0010 -0.000059 38.7560 2.322325 -4 2 1 2 38.7548 2.322394 -0.0012 -0.000069 39.5817 2.275745 -3 1 2 2 39.5835 2.275646 0.0018 0.000099 41.7638 2.161705 2 6 1 2 41.7619 2.161800 -0.0019 -0.000095 44.3274 2.042414 2 0 2 2 44.3246 2.042535 -0.0028 -0.000122 45.2880 2.001286 3 7 0 2 45.2907 2.001175 0.0027 0.000111 48.0478 1.892547 5 1 0 2 48.0441 1.892683 -0.0037 -0.000136 50.2458 1.814765 5 3 0 2 50.2507 1.814600 0.0049 0.000165 55.6885 1.649554 4 6 1 2 55.6858 1.649629 -0.0027 -0.000074 56.1383 1.637396 4 8 0 2 56.1415 1.637309 0.0032 0.000087 56.8919 1.617478 1 11 0 2 56.8920 1.617474 0.0001 0.000003 58.1291 1.585954 6 0 0 2 58.1283 1.585974 -0.0008 -0.000020 60.3201 1.533468 -6 0 2 2 60.3222 1.533419 0.0021 0.000049 64.7867 1.438092 -6 6 1 2 64.7817 1.438191 -0.0050 -0.000099 68.7870 1.363875 5 1 2 2 68.7879 1.363858 0.0009 0.000016 72.0515 1.309887 -7 5 1 2 72.0503 1.309907 -0.0012 -0.000019 80.7300 1.189508 8 0 0 2 80.7322 1.189481 0.0022 0.000027 rmse = 0.00002805832 A =9.8403(1) B =18.0550(5) C =5.2776(2) Alpha =90 Beta =104.754(2) Gamma =90 Volume = 906.73(4)