****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Rosasite__R050294-1__Powder__Xray_Data_XY_Processed__6159[1] Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.009 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.9449 7.397336 1 1 0 2 11.9442 7.397740 -0.0007 -0.000403 14.6364 6.043376 2 0 0 2 14.6383 6.042604 0.0019 0.000772 17.4508 5.075057 2 1 0 2 17.4480 5.075863 -0.0028 -0.000806 18.9582 4.674987 0 2 0 2 18.9473 4.677639 -0.0109 -0.002651 24.0338 3.698328 2 2 0 2 24.0302 3.698870 -0.0036 -0.000541 31.0666 2.875522 4 1 0 2 31.0714 2.875087 0.0048 0.000435 34.5157 2.595737 -2 2 1 2 34.5157 2.595737 0.0000 0.000000 35.3272 2.537962 4 2 0 2 35.3276 2.537932 0.0004 0.000031 36.3874 2.466429 3 3 0 2 36.3953 2.465913 0.0079 0.000516 42.8384 2.108840 2 2 1 2 42.8384 2.108840 0.0000 0.000000 47.5530 1.910216 5 3 0 2 47.5484 1.910388 -0.0046 -0.000173 62.7382 1.479553 5 5 0 2 62.7385 1.479548 0.0003 0.000005 rmse = 0.00003856531 A =12.864(2) B =9.355(1) C =3.1589(5) Alpha =90 Beta =110.04(2) Gamma =90 Volume = 357.15(6)