****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050463 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.030 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.7737 7.529285 0 1 0 2 11.7739 7.529177 0.0002 0.000108 15.3778 5.768357 1 0 0 2 15.3847 5.765784 0.0069 0.002573 16.8485 5.267110 0 0 1 2 16.8469 5.267618 -0.0016 -0.000508 19.1570 4.636297 -1 1 0 2 19.1618 4.635139 0.0048 0.001158 19.6434 4.522404 1 1 0 2 19.6437 4.522336 0.0003 0.000068 19.9874 4.445222 0 -1 1 2 19.9901 4.444623 0.0027 0.000600 21.1702 4.199108 0 1 1 2 21.1747 4.198222 0.0045 0.000886 23.1270 3.847592 1 0 1 2 23.1335 3.846521 0.0065 0.001071 23.6525 3.763176 0 2 0 2 23.6435 3.764588 -0.0090 -0.001413 26.6796 3.342192 1 1 1 2 26.6701 3.343359 -0.0095 -0.001166 27.9892 3.188550 -1 2 0 2 27.9793 3.189659 -0.0099 -0.001110 28.2933 3.154930 0 -2 1 2 28.2958 3.154660 0.0025 0.000269 30.0011 2.978932 0 2 1 2 30.0049 2.978561 0.0038 0.000371 31.0225 2.883046 2 0 0 2 31.0242 2.882892 0.0017 0.000154 32.2418 2.776644 1 -2 1 2 32.2386 2.776913 -0.0032 -0.000269 32.9857 2.715647 -2 1 0 2 32.9873 2.715519 0.0016 0.000128 33.5671 2.669886 2 1 0 2 33.5704 2.669632 0.0033 0.000253 34.0421 2.633678 0 0 2 2 34.0404 2.633809 -0.0017 -0.000131 35.4156 2.534535 0 -1 2 2 35.4168 2.534454 0.0012 0.000081 46.1519 1.966453 -2 0 2 2 46.1522 1.966441 0.0003 0.000012 50.1503 1.818544 -3 0 1 2 50.1485 1.818606 -0.0018 -0.000063 50.6104 1.803075 -1 4 0 2 50.6133 1.802980 0.0029 0.000096 61.5621 1.505824 0 5 0 2 61.5616 1.505835 -0.0005 -0.000011 rmse = 0.00003385548 A = 5.7689(3) B = 7.5452(3) C = 5.2784(4) Alpha = 93.446(9) Beta = 91.191(7) Gamma = 91.387(8) Volume = 229.22(2)