****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050570 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.031 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.1010 6.736125 0 0 2 2 13.0814 6.746160 -0.0196 -0.010035 16.9412 5.219676 0 2 0 2 16.9470 5.217895 0.0058 0.001782 18.1799 4.867338 0 2 1 2 18.1825 4.866642 0.0026 0.000697 20.1750 4.391033 1 1 2 2 20.1803 4.389900 0.0053 0.001133 21.4897 4.125668 0 2 2 2 21.4807 4.127375 -0.0090 -0.001708 25.0222 3.551386 1 1 3 2 25.0334 3.549830 0.0112 0.001556 25.5983 3.472849 2 0 0 2 25.6028 3.472245 0.0045 0.000604 30.6361 2.912867 1 1 4 2 30.6296 2.913466 -0.0065 -0.000599 34.3061 2.609471 0 4 0 2 34.3132 2.608947 0.0071 0.000524 43.3067 2.086100 2 4 0 2 43.3136 2.085784 0.0069 0.000317 43.8034 2.063607 0 4 4 2 43.8016 2.063688 -0.0018 -0.000080 45.4627 1.992124 2 4 2 2 45.4485 1.992713 -0.0142 -0.000588 60.4564 1.529301 2 4 6 2 60.4594 1.529233 0.0030 0.000068 rmse = 0.00006959445 A =6.944(2) B =10.436(2) C =13.492(2) Alpha =90 Beta =90 Gamma =90 Volume = 977.8(0)