****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070692-9__Powder__Xray_Data_XY_Processed__9330[1] Symmetry constraint is: CUBIC Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.041 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.0117 3.139727 1 1 1 2 13.0189 3.137985 0.0072 0.001742 15.0487 2.715542 2 0 0 2 15.0374 2.717574 -0.0113 -0.002032 16.8263 2.429708 2 1 0 2 16.8196 2.430672 -0.0067 -0.000964 18.4288 2.219551 2 1 1 2 18.4343 2.218890 0.0055 0.000661 21.3145 1.921271 2 2 0 2 21.3106 1.921615 -0.0039 -0.000344 25.0416 1.638442 3 1 1 2 25.0367 1.638759 -0.0049 -0.000317 26.1598 1.569440 2 2 2 2 26.1674 1.568992 0.0076 0.000447 27.2381 1.508320 3 0 2 2 27.2543 1.507439 0.0162 0.000881 28.3124 1.452107 3 2 1 2 28.3025 1.452605 -0.0099 -0.000498 33.0999 1.246477 3 3 1 2 33.0881 1.246909 -0.0118 -0.000431 33.9921 1.214648 4 2 0 2 33.9723 1.215336 -0.0198 -0.000688 34.8119 1.186864 4 2 1 2 34.8366 1.186047 0.0247 0.000817 35.6577 1.159560 3 3 2 2 35.6826 1.158778 0.0249 0.000783 37.3452 1.108849 4 2 2 2 37.3244 1.109445 -0.0208 -0.000596 rmse = 0.00055872358 A =5.4351(8) B =5.4351(8) C =5.4351(8) Alpha =90 Beta =90 Gamma =90 Volume = 160.56(7)