****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060818 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.013 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.087212.485288 0 2 0 2 7.1006 12.461790 0.0134 0.023499 14.2093 6.233576 0 4 0 2 14.2154 6.230895 0.0061 0.002681 17.7603 4.993515 0 4 2 2 17.7626 4.992878 0.0023 0.000637 19.1942 4.623335 0 3 3 2 19.1960 4.622915 0.0018 0.000419 21.2680 4.176700 0 0 4 2 21.2875 4.172906 0.0195 0.003794 22.4369 3.961552 1 0 3 2 22.4377 3.961415 0.0008 0.000137 23.9407 3.715873 0 6 2 2 23.9218 3.718764 -0.0189 -0.002891 25.2258 3.529311 -2 1 1 2 25.2267 3.529189 0.0009 0.000122 28.2096 3.162249 -1 6 3 2 28.2086 3.162360 -0.0010 -0.000111 28.8178 3.096847 0 3 5 2 28.8106 3.097601 -0.0072 -0.000754 30.6176 2.918704 0 8 2 2 30.6175 2.918717 -0.0001 -0.000014 31.1044 2.874106 1 7 2 2 31.1027 2.874263 -0.0017 -0.000157 41.2539 2.187205 -2 9 1 2 41.2578 2.187006 0.0039 0.000199 47.7211 1.904710 0 13 1 2 47.7220 1.904676 0.0009 0.000035 51.2184 1.782528 -4 0 2 2 51.2175 1.782556 -0.0009 -0.000028 rmse = 0.00005160615 A =7.1302(6) B =24.924(2) C =17.073(5) Alpha =90 Beta =102.14(3) Gamma =90 Volume = 2966.3(7)