****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070702 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 38.2346 2.352950 2 3 2 2 38.2405 2.352599 0.0059 0.000352 28.9314 3.085295 4 0 1 2 28.9358 3.084831 0.0044 0.000464 11.1869 7.914370 1 1 0 2 11.1912 7.911317 0.0043 0.003054 22.4709 3.956224 2 2 0 2 22.4742 3.955658 0.0033 0.000566 14.0601 6.300968 1 0 1 2 14.0630 6.299680 0.0029 0.001288 75.3903 1.259974 5 0 5 2 75.3929 1.259936 0.0026 0.000038 56.4418 1.629375 2 7 1 2 56.4443 1.629309 0.0025 0.000066 42.0623 2.147172 4 3 1 2 42.0645 2.147065 0.0022 0.000107 26.6014 3.350176 1 3 1 2 26.6029 3.349997 0.0015 0.000180 43.0544 2.099946 0 3 3 2 43.0555 2.099893 0.0011 0.000053 25.9424 3.433819 0 1 2 2 25.9431 3.433730 0.0007 0.000088 49.6411 1.835541 6 2 1 2 49.6416 1.835523 0.0005 0.000018 18.0006 4.928270 0 2 1 2 18.0011 4.928137 0.0005 0.000133 55.9428 1.642725 0 6 3 2 55.9433 1.642712 0.0005 0.000012 38.0387 2.364622 0 0 3 2 38.0391 2.364598 0.0004 0.000024 29.8717 2.990229 4 1 0 2 29.8720 2.990197 0.0003 0.000033 21.2391 4.182985 2 1 1 2 21.2393 4.182953 0.0002 0.000032 49.0935 1.854733 1 4 3 2 49.0930 1.854750 -0.0005 -0.000017 19.4344 4.567486 3 0 0 2 19.4339 4.567601 -0.0005 -0.000115 69.8707 1.345388 10 0 1 2 69.8694 1.345409 -0.0013 -0.000022 30.5400 2.926265 1 2 2 2 30.5383 2.926423 -0.0017 -0.000158 35.0917 2.556248 0 5 1 2 35.0893 2.556417 -0.0024 -0.000168 38.7123 2.324995 5 1 1 2 38.7098 2.325138 -0.0025 -0.000143 47.8101 1.901499 3 4 2 2 47.8073 1.901604 -0.0028 -0.000105 62.3289 1.488829 0 5 4 2 62.3256 1.488898 -0.0033 -0.000070 44.6282 2.029450 2 2 3 2 44.6244 2.029614 -0.0038 -0.000164 34.5828 2.592709 3 1 2 2 34.5781 2.593050 -0.0047 -0.000341 rmse = 0.00002439778 A =15.8226(2) B =15.8226(2) C =7.0938(1) Alpha =90 Beta =90 Gamma =120 Volume = 1538.04(4)