****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060460 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.029 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.1224 5.865159 -1 1 2 2 15.1263 5.863665 0.0039 0.001494 19.2533 4.613145 0 2 2 2 19.2555 4.612630 0.0022 0.000515 22.2056 4.005226 1 1 2 2 22.2137 4.003783 0.0081 0.001443 22.7546 3.909693 2 0 0 2 22.7524 3.910068 -0.0022 -0.000375 23.4127 3.801127 1 3 0 2 23.4125 3.801156 -0.0002 -0.000029 24.5603 3.625841 -1 3 2 2 24.5611 3.625728 0.0008 0.000114 25.0544 3.555360 -2 2 2 2 25.0545 3.555340 0.0001 0.000020 25.6668 3.471805 -1 1 4 2 25.6662 3.471886 -0.0006 -0.000081 26.5863 3.353648 2 2 0 2 26.5844 3.353883 -0.0019 -0.000235 27.1778 3.281908 -2 0 4 2 27.1782 3.281855 0.0004 0.000053 27.3547 3.261062 0 0 4 2 27.3546 3.261078 -0.0001 -0.000017 29.5450 3.023859 1 3 2 2 29.5453 3.023829 0.0003 0.000030 30.6483 2.917367 0 4 2 2 30.6461 2.917576 -0.0022 -0.000209 32.2694 2.774279 -1 3 4 2 32.2717 2.774089 0.0023 0.000191 34.4021 2.606869 -3 1 4 2 34.4058 2.606595 0.0037 0.000274 35.1065 2.556116 3 1 0 2 35.1052 2.556205 -0.0013 -0.000089 35.8489 2.504821 2 4 0 2 35.8481 2.504875 -0.0008 -0.000054 37.0689 2.425071 -1 5 2 2 37.0688 2.425078 -0.0001 -0.000007 37.4661 2.400249 -3 3 2 2 37.4675 2.400159 0.0014 0.000089 38.6032 2.332069 -1 1 6 2 38.6009 2.332201 -0.0023 -0.000132 39.7129 2.269375 -3 3 4 2 39.7122 2.269411 -0.0007 -0.000036 39.9652 2.255618 1 3 4 2 39.9643 2.255666 -0.0009 -0.000048 40.6839 2.217386 1 5 2 2 40.6789 2.217647 -0.0050 -0.000261 41.5156 2.174834 0 6 0 2 41.5167 2.174778 0.0011 0.000056 43.4695 2.081432 -1 3 6 2 43.4710 2.081362 0.0015 0.000070 44.5689 2.032573 -4 2 2 2 44.5676 2.032630 -0.0013 -0.000057 44.9517 2.016138 -4 2 4 2 44.9472 2.016328 -0.0045 -0.000191 45.2863 2.002007 2 2 4 2 45.2890 2.001891 0.0027 0.000115 48.4803 1.877228 1 1 6 2 48.4780 1.877312 -0.0023 -0.000084 50.6752 1.800900 -2 0 8 2 50.6765 1.800858 0.0013 0.000042 51.0381 1.788937 -4 4 2 2 51.0419 1.788811 0.0038 0.000126 53.9951 1.697684 3 1 4 2 53.9952 1.697683 0.0001 0.000002 54.7293 1.676620 -3 5 6 2 54.7286 1.676639 -0.0007 -0.000019 61.5821 1.505369 2 8 0 2 61.5827 1.505357 0.0006 0.000012 rmse = 0.00002149247 A =8.6373(2) B =13.0487(3) C =14.4074(3) Alpha =90 Beta =115.124(2) Gamma =90 Volume = 1470.16(4)