****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Manjiroite__R060379.9__Powder__Xray_Data_XY_Processed__9045[2] Symmetry constraint is: TETRAGONAL Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.116 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.6507 3.528959 2 2 0 2 11.6639 3.524931 0.0132 0.004028 17.0333 2.410858 1 2 1 2 17.0530 2.408077 0.0197 0.002782 18.9012 2.172982 3 0 1 2 18.9418 2.168338 0.0406 0.004644 20.6936 1.985490 3 2 1 2 20.6634 1.988380 -0.0302 -0.002890 22.2820 1.844807 1 4 1 2 22.2568 1.846882 -0.0252 -0.002075 24.7514 1.662334 6 0 0 2 24.7614 1.661668 0.0100 0.000665 26.1248 1.575950 6 2 0 2 26.1173 1.576397 -0.0075 -0.000447 28.8331 1.430023 0 0 2 2 28.8206 1.430633 -0.0125 -0.000610 33.8454 1.222390 3 3 2 2 33.8567 1.221992 0.0113 0.000398 44.8129 0.932657 2 1 3 2 44.8129 0.932656 0.0000 0.000001 rmse = 0.00055845694 A =9.970(5) B =9.970(5) C =2.8613(6) Alpha =90 Beta =90 Gamma =90 Volume = 284.4(3)