****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050455 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.030 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.6005 4.774079 0 0 1 2 18.6123 4.771079 0.0118 0.003000 32.7700 2.733083 1 0 0 2 32.7872 2.731686 0.0172 0.001397 37.9520 2.370669 0 1 1 2 37.9528 2.370621 0.0008 0.000048 50.7981 1.796864 0 1 2 2 50.7992 1.796828 0.0011 0.000036 58.5113 1.576907 1 1 0 2 58.5018 1.577140 -0.0095 -0.000233 61.9413 1.497519 1 1 1 2 61.9446 1.497446 0.0033 0.000072 68.2076 1.374338 1 0 3 2 68.2039 1.374403 -0.0037 -0.000065 71.8636 1.313112 2 0 1 2 71.8646 1.313096 0.0010 0.000016 80.4940 1.192604 0 0 4 2 80.4805 1.192770 -0.0135 -0.000166 81.0946 1.185277 2 0 2 2 81.0919 1.185310 -0.0027 -0.000033 89.6210 1.093254 1 0 4 2 89.6362 1.093109 0.0152 0.000146 rmse = 0.00012030206 A =3.1543(2) B =3.1543(2) C =4.7711(3) Alpha =90 Beta =90 Gamma =120 Volume = 41.110(5)