****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060787 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.012 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.5420 5.358318 1 1 0 2 16.5450 5.357350 0.0030 0.000968 19.4248 4.568635 1 0 1 2 19.4175 4.570342 -0.0073 -0.001707 23.1804 3.835864 0 2 0 2 23.1777 3.836304 -0.0027 -0.000440 23.7706 3.741895 2 0 0 2 23.7706 3.741897 0.0000 -0.000001 26.0947 3.413508 1 2 0 2 26.0917 3.413895 -0.0030 -0.000387 26.4928 3.363088 2 1 0 2 26.4916 3.363244 -0.0012 -0.000156 30.9660 2.886526 0 0 2 2 30.9738 2.885815 0.0078 0.000711 33.4382 2.678475 2 2 0 2 33.4356 2.678675 -0.0026 -0.000200 35.3132 2.540387 1 1 2 2 35.3093 2.540661 -0.0039 -0.000274 37.1350 2.419796 1 3 0 2 37.1299 2.420117 -0.0051 -0.000321 39.0360 2.306184 0 2 2 2 39.0362 2.306172 0.0002 0.000012 39.4049 2.285433 2 0 2 2 39.4096 2.285171 0.0047 0.000263 40.9301 2.203698 1 2 2 2 40.9261 2.203904 -0.0040 -0.000206 42.8043 2.111420 2 3 0 2 42.8033 2.111465 -0.0010 -0.000045 47.3652 1.918144 0 4 0 2 47.3650 1.918152 -0.0002 -0.000008 49.7219 1.832585 3 1 2 2 49.7214 1.832601 -0.0005 -0.000016 51.1220 1.785622 3 3 0 2 51.1171 1.785783 -0.0049 -0.000161 53.6616 1.706933 2 4 0 2 53.6611 1.706948 -0.0005 -0.000015 54.5311 1.681747 4 2 0 2 54.5355 1.681622 0.0044 0.000125 57.6717 1.597389 0 4 2 2 57.6689 1.597460 -0.0028 -0.000071 59.0934 1.562297 1 4 2 2 59.0947 1.562265 0.0013 0.000032 60.9667 1.518693 3 3 2 2 60.9731 1.518548 0.0064 0.000145 64.5391 1.442969 0 0 4 2 64.5422 1.442908 0.0031 0.000062 65.7166 1.419932 2 5 0 2 65.7249 1.419773 0.0083 0.000159 67.0806 1.394330 5 2 0 2 67.0774 1.394388 -0.0032 -0.000059 70.6012 1.333167 1 5 2 2 70.5987 1.333209 -0.0025 -0.000042 88.7114 1.101916 2 4 4 2 88.7078 1.101952 -0.0036 -0.000036 rmse = 0.00004426363 A =7.4838(3) B =7.6726(2) C =5.7716(2) Alpha =90 Beta =90 Gamma =90 Volume = 331.41(1)