****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060881_GartrelliteXrayPowderProfileCorrected Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.002 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.0223 6.791553 0 0 1 2 13.0185 6.793503 -0.0038 -0.001950 19.2386 4.609104 1 0 1 2 19.2799 4.599316 0.0413 0.009788 19.7690 4.486637 1 1 1 2 19.7556 4.489645 -0.0134 -0.003008 21.8466 4.064476 1 1 0 2 21.8515 4.063581 0.0049 0.000895 24.7994 3.586860 -1 0 1 2 24.7338 3.596229 -0.0656 -0.009370 25.0286 3.554533 0 -1 1 2 25.0009 3.558404 -0.0277 -0.003871 30.2261 2.954157 -1 -1 1 2 30.2608 2.950847 0.0347 0.003310 30.8114 2.899365 -1 1 1 2 30.8478 2.896030 0.0364 0.003334 32.4307 2.758208 1 2 1 2 32.4223 2.758901 -0.0084 -0.000693 33.0872 2.704970 2 1 1 2 33.0896 2.704777 0.0024 0.000193 44.5205 2.033296 -2 1 0 2 44.5136 2.033597 -0.0069 -0.000301 64.0664 1.452186 -2 1 3 2 64.0661 1.452192 -0.0003 -0.000005 rmse = 0.00025492554 A =5.472(5) B =5.613(6) C =7.61(2) Alpha =67.3(1) Beta =69.3(1) Gamma =69.57(6) Volume = 195.5(4)