****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060112 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.096 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.7014 9.200265 0 1 0 2 9.6873 9.213727 -0.0141 -0.013462 25.3255 3.527033 0 0 2 2 25.3386 3.525229 0.0131 0.001804 26.0239 3.433590 1 2 0 2 26.0026 3.436370 -0.0213 -0.002781 29.1492 3.070947 0 3 0 2 29.1463 3.071242 -0.0029 -0.000295 34.8269 2.580814 2 0 0 2 34.8419 2.579738 0.0150 0.001076 39.1727 2.303219 0 4 0 2 39.1689 2.303432 -0.0038 -0.000213 45.9861 1.975854 2 3 0 2 45.9984 1.975351 0.0123 0.000502 47.1795 1.928517 0 4 2 2 47.1855 1.928284 0.0060 0.000232 48.0272 1.896370 2 2 2 2 48.0069 1.897125 -0.0203 -0.000755 51.9211 1.762665 0 0 4 2 51.9227 1.762614 0.0016 0.000051 rmse = 0.00012797550 A =5.159(1) B =9.214(2) C =7.050(1) Alpha =90 Beta =90 Gamma =90 Volume = 335.2(0)