****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050167 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.026 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8229 9.020962 0 2 0 2 9.8286 9.015730 0.0057 0.005233 10.5410 8.406437 1 1 0 2 10.5442 8.403911 0.0032 0.002526 17.4699 5.079755 1 3 0 2 17.4723 5.079060 0.0024 0.000695 18.1793 4.882811 -1 1 1 2 18.1852 4.881243 0.0059 0.001568 18.7009 4.747589 2 0 0 2 18.6940 4.749324 -0.0069 -0.001735 19.6973 4.509299 0 4 0 2 19.7036 4.507865 0.0063 0.001435 21.1461 4.203125 2 2 0 2 21.1520 4.201956 0.0059 0.001169 22.3417 3.980562 1 1 1 2 22.3433 3.980273 0.0016 0.000289 22.9518 3.875992 -1 3 1 2 22.9539 3.875640 0.0021 0.000351 26.4025 3.376216 1 3 1 2 26.4022 3.376253 -0.0003 -0.000037 27.2802 3.269447 2 4 0 2 27.2791 3.269572 -0.0011 -0.000125 28.6299 3.118168 3 1 0 2 28.6268 3.118504 -0.0031 -0.000336 29.5609 3.021961 -3 1 1 2 29.5588 3.022170 -0.0021 -0.000210 30.4720 2.933571 2 2 1 2 30.4685 2.933901 -0.0035 -0.000331 31.9462 2.801369 3 3 0 2 31.9470 2.801304 0.0008 0.000066 32.7994 2.730362 -3 3 1 2 32.7933 2.730853 -0.0061 -0.000491 33.1480 2.702418 1 5 1 2 33.1490 2.702339 0.0010 0.000079 34.6316 2.589880 0 6 1 2 34.6343 2.589682 0.0027 0.000198 35.1663 2.551687 0 0 2 2 35.1618 2.552004 -0.0045 -0.000317 35.4008 2.535307 -2 0 2 2 35.4011 2.535285 0.0003 0.000023 37.8051 2.379299 3 5 0 2 37.8048 2.379315 -0.0003 -0.000016 38.5398 2.335584 -3 5 1 2 38.5379 2.335692 -0.0019 -0.000108 39.2188 2.296670 -1 7 1 2 39.2206 2.296566 0.0018 0.000104 39.5774 2.276669 -3 1 2 2 39.5763 2.276732 -0.0011 -0.000064 40.8267 2.209795 -2 4 2 2 40.8271 2.209774 0.0004 0.000021 41.4417 2.178390 1 7 1 2 41.4439 2.178279 0.0022 0.000111 41.8338 2.158861 2 6 1 2 41.8373 2.158689 0.0035 0.000172 44.3824 2.040552 2 0 2 2 44.3843 2.040470 0.0019 0.000082 45.3764 1.998110 3 7 0 2 45.3750 1.998168 -0.0014 -0.000058 48.1450 1.889411 5 1 0 2 48.1487 1.889273 0.0037 0.000138 48.8607 1.863380 -1 9 1 2 48.8625 1.863316 0.0018 0.000064 50.3608 1.811307 5 3 0 2 50.3579 1.811404 -0.0029 -0.000097 55.8043 1.646742 4 6 1 2 55.8030 1.646778 -0.0013 -0.000037 56.2516 1.634697 4 8 0 2 56.2483 1.634786 -0.0033 -0.000089 56.9883 1.615293 1 11 0 2 56.9862 1.615346 -0.0021 -0.000053 64.8806 1.436482 -6 6 1 2 64.8840 1.436416 0.0034 0.000066 rmse = 0.00002552107 A = 9.8270(2) B = 18.0314(4) C = 5.2804(2) Alpha = 90. Beta = 104.853(3) Gamma = 90. Volume = 904.40(4)