****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** file_id=7135[1] Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.110 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 43.6890 2.075146 0 2 3 2 43.6970 2.074785 0.0080 0.000361 25.7827 3.467189 1 1 0 2 25.7892 3.466324 0.0065 0.000865 44.6361 2.033179 2 0 0 2 44.6402 2.033000 0.0041 0.000179 35.2706 2.550278 0 2 2 2 35.2733 2.550085 0.0027 0.000193 65.6078 1.423929 2 0 4 2 65.6102 1.423883 0.0024 0.000046 52.4596 1.746244 1 3 2 2 52.4615 1.746184 0.0019 0.000060 34.3492 2.616771 1 1 2 2 34.3502 2.616698 0.0010 0.000073 48.2946 1.887001 1 3 1 2 48.2951 1.886980 0.0005 0.000020 53.6786 1.709346 0 2 4 2 53.6778 1.709368 -0.0008 -0.000022 29.2553 3.061490 0 2 1 2 29.2509 3.061939 -0.0044 -0.000448 26.9836 3.314911 0 2 0 2 26.9765 3.315766 -0.0071 -0.000855 45.5450 1.994596 0 0 4 2 45.5379 1.994891 -0.0071 -0.000294 54.2224 1.693445 2 2 1 2 54.2145 1.693672 -0.0079 -0.000228 rmse = 0.00005453255 A =4.0660(3) B =6.6315(5) C =7.9796(5) Alpha =90 Beta =90 Gamma =90 Volume = 215.16(2)