****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050002 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.042 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.8866 6.391071 0 0 6 2 13.8873 6.390732 0.0007 0.000339 19.4400 4.572120 1 1 3 2 19.4435 4.571308 0.0035 0.000812 21.4874 4.140022 2 0 2 2 21.4912 4.139293 0.0038 0.000729 27.7782 3.213671 1 1 9 2 27.7777 3.213725 -0.0005 -0.000054 28.2548 3.160456 1 2 2 2 28.2522 3.160742 -0.0026 -0.000286 29.3991 3.039818 2 1 4 2 29.4046 3.039263 0.0055 0.000555 30.2397 2.957087 1 2 5 2 30.2425 2.956819 0.0028 0.000267 32.3760 2.766424 2 1 7 2 32.3807 2.766028 0.0047 0.000395 33.5028 2.675795 1 1 12 2 33.5035 2.675743 0.0007 0.000051 34.4240 2.606181 0 1 14 2 34.4228 2.606273 -0.0012 -0.000092 38.1574 2.359052 1 2 11 2 38.1555 2.359165 -0.0019 -0.000113 38.3572 2.347209 1 3 1 2 38.3588 2.347117 0.0016 0.000091 39.0690 2.306022 1 0 16 2 39.0664 2.306169 -0.0026 -0.000147 39.4313 2.285642 2 2 6 2 39.4311 2.285654 -0.0002 -0.000012 39.7873 2.265986 1 1 15 2 39.7884 2.265928 0.0011 0.000058 42.9385 2.106538 0 4 2 2 42.9329 2.106801 -0.0056 -0.000262 47.7124 1.906124 3 2 4 2 47.7086 1.906266 -0.0038 -0.000142 48.2729 1.885274 2 3 5 2 48.2691 1.885412 -0.0038 -0.000138 58.0900 1.587628 4 0 16 2 58.0863 1.587721 -0.0037 -0.000093 59.6009 1.550910 0 5 10 2 59.6043 1.550830 0.0034 0.000080 60.4479 1.531174 2 1 22 2 60.4504 1.531117 0.0025 0.000057 62.1237 1.493805 1 5 5 2 62.1317 1.493631 0.0080 0.000174 64.0629 1.453155 3 3 12 2 64.0609 1.453195 -0.0020 -0.000040 69.6220 1.350017 5 2 3 2 69.6195 1.350060 -0.0025 -0.000043 rmse = 0.00003698269 A = 9.7901(2) B = 9.7901(2) C = 38.344(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 3182.8(1)