****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** 2461b-processed X-ray powder diffraction Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.015 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.5367 6.528730 1 1 0 2 13.5412 6.526579 0.0045 0.002151 14.3836 6.146563 -1 0 1 2 14.3859 6.145600 0.0023 0.000963 15.3952 5.745268 0 -1 1 2 15.3961 5.744916 0.0009 0.000351 19.2696 4.598843 0 2 0 2 19.2634 4.600317 -0.0062 -0.001474 20.0504 4.421615 -1 1 1 2 20.0474 4.422275 -0.0030 -0.000661 22.5020 3.945430 1 1 1 2 22.4985 3.946028 -0.0035 -0.000598 29.0186 3.072989 -2 0 2 2 29.0204 3.072800 0.0018 0.000189 29.5176 3.022192 -2 1 1 2 29.5190 3.022053 0.0014 0.000139 29.9575 2.978829 -2 -3 1 2 29.9632 2.978273 0.0057 0.000556 33.5988 2.663995 2 0 1 2 33.6016 2.663782 0.0028 0.000213 34.4893 2.597252 -3 -2 1 2 34.4847 2.597586 -0.0046 -0.000334 37.5294 2.393632 0 -3 2 2 37.5276 2.393745 -0.0018 -0.000114 38.9121 2.311732 1 -3 1 2 38.9127 2.311697 0.0006 0.000036 48.4605 1.876346 -2 2 3 2 48.4604 1.876348 -0.0001 -0.000002 rmse = 0.00002776396 A =7.9501(7) B =9.974(1) C =7.634(1) Alpha =103.86(1) Beta =115.835(9) Gamma =67.855(7) Volume = 502.57(6)