****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050354 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.049 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.512510.439018 0 1 0 2 8.5219 10.427443 0.0094 0.011575 15.4945 5.732218 1 0 0 2 15.4883 5.734492 -0.0062 -0.002274 15.6454 5.677094 0 0 1 2 15.6524 5.674580 0.0070 0.002514 16.2103 5.479904 -1 1 0 2 16.2088 5.480397 -0.0015 -0.000493 17.0318 5.216628 0 2 0 2 17.0413 5.213722 0.0095 0.002907 17.2635 5.146932 0 1 1 2 17.2733 5.144015 0.0098 0.002918 18.3701 4.838470 0 -1 1 2 18.3695 4.838635 -0.0006 -0.000165 18.8150 4.724750 -1 1 1 2 18.8223 4.722919 0.0073 0.001831 19.0503 4.666768 1 1 0 2 19.0507 4.666672 0.0004 0.000096 20.7872 4.279660 -1 2 0 2 20.7825 4.280628 -0.0047 -0.000968 22.3210 3.988276 0 2 1 2 22.3307 3.986561 0.0097 0.001715 24.0290 3.707930 0 -2 1 2 24.0340 3.707170 0.0050 0.000760 24.9721 3.569714 1 0 1 2 24.9798 3.568630 0.0077 0.001084 25.1889 3.539419 1 2 0 2 25.1883 3.539499 -0.0006 -0.000080 25.8384 3.451732 1 -1 1 2 25.8285 3.453029 -0.0099 -0.001297 27.0134 3.303926 1 1 1 2 27.0077 3.304611 -0.0057 -0.000685 27.4112 3.256789 -1 3 0 2 27.4063 3.257364 -0.0049 -0.000576 28.0606 3.182743 -1 -2 1 2 28.0635 3.182416 0.0029 0.000327 29.3304 3.047545 1 -2 1 2 29.3216 3.048438 -0.0088 -0.000893 31.6869 2.825720 -2 2 1 2 31.6813 2.826205 -0.0056 -0.000485 32.1053 2.789787 0 1 2 2 32.1066 2.789680 0.0013 0.000106 32.5704 2.750943 1 3 0 2 32.5674 2.751186 -0.0030 -0.000243 32.9049 2.723696 -1 2 2 2 32.9097 2.723312 0.0048 0.000384 33.3425 2.688889 0 -1 2 2 33.3460 2.688618 0.0035 0.000271 33.6648 2.663842 -1 -1 2 2 33.6672 2.663660 0.0024 0.000182 34.7416 2.583585 1 -3 1 2 34.7329 2.584216 -0.0087 -0.000630 35.0377 2.562396 -1 4 0 2 35.0390 2.562301 0.0013 0.000095 35.5207 2.528604 -1 4 1 2 35.5287 2.528051 0.0080 0.000553 36.9083 2.436535 0 4 1 2 36.8994 2.437105 -0.0089 -0.000571 37.1730 2.419767 0 -2 2 2 37.1802 2.419317 0.0072 0.000450 37.4100 2.404960 1 3 1 2 37.4048 2.405281 -0.0052 -0.000321 41.1553 2.194070 -2 3 2 2 41.1589 2.193886 0.0036 0.000184 42.2327 2.140490 -2 4 0 2 42.2363 2.140314 0.0036 0.000176 44.7665 2.024910 2 2 1 2 44.7701 2.024756 0.0036 0.000154 46.6690 1.946610 -3 1 0 2 46.6733 1.946440 0.0043 0.000170 47.7667 1.904360 1 3 2 2 47.7622 1.904530 -0.0045 -0.000170 50.5620 1.805335 -3 3 2 2 50.5567 1.805511 -0.0053 -0.000177 57.9618 1.591023 -2 -4 2 2 57.9544 1.591208 -0.0074 -0.000185 60.7836 1.523681 -4 2 1 2 60.7844 1.523662 0.0008 0.000019 69.0057 1.360697 -2 -6 1 2 69.0106 1.360613 0.0049 0.000084 rmse = 0.00004753818 A = 6.1161(3) B = 10.7129(7) C = 5.9593(4) Alpha = 82.376(5) Beta = 107.301(5) Gamma = 102.593(4) Volume = 362.86(3)