****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040119 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.057 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.2407 6.710086 1 0 0 2 13.2443 6.708261 0.0036 0.001825 15.0517 5.903487 -1 1 0 2 15.0575 5.901208 0.0058 0.002278 20.0808 4.430687 1 1 0 2 20.0830 4.430197 0.0022 0.000490 25.8968 3.445101 -2 1 0 2 25.8981 3.444931 0.0013 0.000170 26.6093 3.354250 2 0 0 2 26.6103 3.354131 0.0010 0.000119 30.3219 2.950703 -2 2 0 2 30.3229 2.950604 0.0010 0.000099 32.1471 2.786917 2 1 0 2 32.1449 2.787100 -0.0022 -0.000183 46.2672 1.962911 -1 4 0 2 46.2671 1.962916 -0.0001 -0.000005 57.2151 1.610221 1 3 2 2 57.2151 1.610221 0.0000 0.000000 59.8002 1.546573 -2 5 0 2 59.7938 1.546724 -0.0064 -0.000151 64.0701 1.453319 -3 5 0 2 64.0750 1.453221 0.0049 0.000099 67.1418 1.394041 -1 0 4 2 67.1418 1.394041 0.0000 0.000000 70.1361 1.341624 5 0 0 2 70.1344 1.341652 -0.0017 -0.000028 73.1559 1.293470 5 -2 1 2 73.1559 1.293470 0.0000 0.000000 76.1628 1.249670 2 5 0 2 76.1639 1.249655 0.0011 0.000015 82.8628 1.164712 5 2 0 2 82.8634 1.164706 0.0006 0.000006 rmse = 0.00003588635 A =7.1240(4) B =7.8517(2) C =5.5762(2) Alpha =89.86(1) Beta =101.13(1) Gamma =106.032(4) Volume = 293.70(1)