****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060645 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.033 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8398 9.011459 0 1 0 2 9.8234 9.026480 -0.0164 -0.015021 12.7636 6.947671 1 1 0 2 12.7609 6.949134 -0.0027 -0.001463 15.7386 5.637698 -1 -1 1 2 15.7428 5.636217 0.0042 0.001481 16.8270 5.274701 -1 1 0 2 16.8187 5.277303 -0.0083 -0.002602 18.4009 4.826124 0 1 1 2 18.4096 4.823865 0.0087 0.002259 19.6986 4.510490 0 2 0 2 19.6865 4.513240 -0.0121 -0.002750 23.4651 3.793302 -2 0 1 2 23.4739 3.791901 0.0088 0.001401 26.9827 3.305638 -2 1 0 2 26.9968 3.303945 0.0141 0.001693 27.3407 3.263109 -1 -1 2 2 27.3442 3.262702 0.0035 0.000407 27.6195 3.230761 1 2 1 2 27.6044 3.232496 -0.0151 -0.001735 28.5005 3.132749 -2 1 1 2 28.4981 3.133008 -0.0024 -0.000260 30.1762 2.962303 -2 -1 2 2 30.1833 2.961621 0.0071 0.000682 31.2111 2.866294 0 -3 1 2 31.2130 2.866122 0.0019 0.000173 31.8613 2.809209 -2 0 2 2 31.8526 2.809957 -0.0087 -0.000749 32.1435 2.785162 2 3 0 2 32.1545 2.784229 0.0110 0.000933 33.9769 2.638804 -2 2 0 2 33.9789 2.638651 0.0020 0.000153 34.7552 2.581417 1 -1 2 2 34.7475 2.581975 -0.0077 -0.000558 37.1303 2.421418 -3 -2 2 2 37.1194 2.422107 -0.0109 -0.000689 39.2521 2.295164 2 3 1 2 39.2536 2.295082 0.0015 0.000083 41.1718 2.192387 -1 -1 3 2 41.1757 2.192188 0.0039 0.000199 42.1810 2.142197 -2 -1 3 2 42.1840 2.142053 0.0030 0.000144 63.7055 1.460262 2 -5 1 2 63.7049 1.460274 -0.0006 -0.000012 rmse = 0.00006262374 A =8.605(2) B =9.611(2) C =6.5863(6) Alpha =102.67(2) Beta =107.57(1) Gamma =71.45(1) Volume = 487.73(9)