****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Kinoite__R040155.9__Powder__Xray_Data_XY_Processed__9052[1] Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.129 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.3348 5.643220 0 0 1 2 7.3426 5.637138 0.0078 0.006082 8.6418 4.778062 1 2 0 2 8.6908 4.750747 0.0490 0.027315 10.3292 3.989250 1 1 1 2 10.3582 3.977970 0.0290 0.011280 19.2921 2.130543 2 4 1 2 19.2591 2.134186 -0.0330 -0.003643 21.8234 1.884431 -2 4 2 2 21.8154 1.885114 -0.0080 -0.000683 22.5251 1.826109 -3 2 2 2 22.5295 1.825758 0.0044 0.000351 27.2446 1.512769 3 4 2 2 27.2500 1.512474 0.0054 0.000295 34.1722 1.211459 2 10 0 2 34.1747 1.211373 0.0025 0.000086 rmse = 0.00051112134 A =7.06(2) B =12.907(7) C =5.67(2) Alpha =90 Beta =96.16(6) Gamma =90 Volume = 513.7(7)