****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050509 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.4048 5.098861 0 1 1 2 17.4120 5.096756 0.0072 0.002105 18.8007 4.722769 0 0 2 2 18.8260 4.716474 0.0253 0.006295 20.9822 4.235780 1 1 1 2 20.9857 4.235090 0.0035 0.000691 22.1644 4.012177 1 0 2 2 22.1807 4.009255 0.0163 0.002923 23.3759 3.806667 2 0 0 2 23.3798 3.806039 0.0039 0.000628 26.6623 3.343967 1 1 2 2 26.6685 3.343209 0.0062 0.000759 27.6839 3.222723 2 1 0 2 27.6848 3.222626 0.0009 0.000097 30.7641 2.906427 1 0 3 2 30.7672 2.906143 0.0031 0.000284 33.2279 2.696158 1 2 1 2 33.2230 2.696547 -0.0049 -0.000389 33.6926 2.659997 2 1 2 2 33.6818 2.660822 -0.0108 -0.000826 34.2273 2.619623 1 1 3 2 34.2200 2.620162 -0.0073 -0.000539 35.2096 2.548700 0 2 2 2 35.2142 2.548378 0.0046 0.000322 36.6781 2.449881 3 0 1 2 36.6722 2.450263 -0.0059 -0.000382 39.2008 2.297727 2 2 1 2 39.1890 2.298395 -0.0118 -0.000668 48.4808 1.877126 3 1 3 2 48.4741 1.877372 -0.0067 -0.000245 48.9355 1.860733 0 2 4 2 48.9374 1.860666 0.0019 0.000067 57.1347 1.611519 4 2 0 2 57.1427 1.611313 0.0080 0.000206 68.4412 1.370154 4 3 1 2 68.4419 1.370141 0.0007 0.000013 rmse = 0.00006906445 A = 7.6120(8) B = 6.0570(9) C = 9.432(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 434.91(6)