****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070187 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.007 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 5.570615.831742 0 1 1 2 5.5662 15.844190 -0.0044 -0.012448 8.435010.465288 0 0 2 2 8.4415 10.457215 0.0065 0.008074 9.1870 9.610921 0 1 2 2 9.1938 9.603868 0.0068 0.007054 11.1435 7.928562 0 2 2 2 11.1526 7.922095 0.0091 0.006467 14.6358 6.044512 0 2 3 2 14.6343 6.045121 -0.0015 -0.000609 17.9043 4.948179 -1 1 3 2 17.9020 4.948802 -0.0023 -0.000623 18.4503 4.803015 0 2 4 2 18.4545 4.801934 0.0042 0.001081 19.2865 4.596692 1 3 1 2 19.2872 4.596529 0.0007 0.000163 20.6414 4.298024 1 4 0 2 20.6394 4.298428 -0.0020 -0.000404 22.4597 3.954113 0 2 5 2 22.4569 3.954598 -0.0028 -0.000485 23.5600 3.771933 0 6 2 2 23.5533 3.772993 -0.0067 -0.001060 25.4261 3.499246 0 6 3 2 25.4277 3.499031 0.0016 0.000216 33.3859 2.681095 -1 8 2 2 33.3880 2.680930 0.0021 0.000165 rmse = 0.00002107272 A =6.189(1) B =24.273(2) C =21.256(3) Alpha =90 Beta =100.28(2) Gamma =90 Volume = 3141.9(8)