****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** RM3408-HYDROMAGNESITE-OMS-OK-XRD Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.043 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.8263 6.419506 1 1 0 2 13.8348 6.415590 0.0085 0.003916 19.3395 4.596016 2 0 0 2 19.3353 4.596998 -0.0042 -0.000982 21.2272 4.190537 -1 0 2 2 21.2316 4.189673 0.0044 0.000864 21.7591 4.089083 2 1 0 2 21.7554 4.089780 -0.0037 -0.000696 25.4416 3.503940 0 1 2 2 25.4360 3.504698 -0.0056 -0.000758 26.8837 3.318861 1 2 1 2 26.8908 3.318003 0.0071 0.000859 27.8339 3.207506 2 2 0 2 27.8313 3.207795 -0.0026 -0.000289 35.8784 2.503764 2 3 0 2 35.8772 2.503844 -0.0012 -0.000080 39.2021 2.298565 4 0 0 2 39.2033 2.298499 0.0012 0.000066 rmse = 0.00003530945 A =10.115(3) B =8.957(1) C =8.379(2) Alpha =90 Beta =114.63(4) Gamma =90 Volume = 690.0(2)