****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060190 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 33.2066 2.698902 1 0 4 2 33.2065 2.698909 -0.0001 -0.000007 35.6835 2.516822 1 1 0 2 35.6713 2.517653 -0.0122 -0.000832 49.4883 1.841692 0 2 4 2 49.5082 1.840996 0.0199 0.000696 54.1294 1.694109 1 1 6 2 54.1211 1.694349 -0.0083 -0.000240 64.0435 1.453520 3 0 0 2 64.0411 1.453568 -0.0024 -0.000048 rmse = 0.00015418179 A =5.0353(8) B =5.0353(8) C =13.744(5) Alpha =90 Beta =90 Gamma =120 Volume = 301.8(0)