****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060561 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.055 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.6061 6.528674 2 2 0 2 13.6062 6.528621 0.0001 0.000053 15.1060 5.881287 1 1 1 2 15.1111 5.879307 0.0051 0.001980 19.0763 4.661731 0 4 0 2 19.0782 4.661274 0.0019 0.000457 19.4503 4.572676 4 0 0 2 19.4495 4.572860 -0.0008 -0.000184 20.2748 4.388044 1 3 1 2 20.2763 4.387725 0.0015 0.000318 20.4455 4.351693 3 1 1 2 20.4523 4.350263 0.0068 0.001431 21.4348 4.152516 2 4 0 2 21.4323 4.152987 -0.0025 -0.000471 21.6803 4.105927 4 2 0 2 21.6823 4.105546 0.0020 0.000381 27.9602 3.194555 1 5 1 2 27.9569 3.194921 -0.0033 -0.000366 28.3488 3.151557 5 1 1 2 28.3461 3.151856 -0.0027 -0.000299 30.4321 2.940001 2 2 2 2 30.4358 2.939654 0.0037 0.000347 31.2597 2.863889 3 5 1 2 31.2537 2.864427 -0.0060 -0.000538 31.4885 2.843563 5 3 1 2 31.4887 2.843541 0.0002 0.000022 36.7535 2.446794 1 7 1 2 36.7501 2.447015 -0.0034 -0.000220 37.3574 2.408558 7 1 1 2 37.3591 2.408452 0.0017 0.000107 38.6513 2.330740 0 8 0 2 38.6531 2.330637 0.0018 0.000103 38.8715 2.318023 4 4 2 2 38.8712 2.318043 -0.0003 -0.000020 40.3342 2.237157 6 0 2 2 40.3396 2.236869 0.0054 0.000288 41.1622 2.193987 2 6 2 2 41.1646 2.193863 0.0024 0.000124 47.0593 1.931559 9 1 1 2 47.0600 1.931532 0.0007 0.000027 49.9308 1.826871 2 10 0 2 49.9291 1.826931 -0.0017 -0.000059 52.0788 1.756381 4 8 2 2 52.0802 1.756337 0.0014 0.000044 53.8483 1.702707 10 4 0 2 53.8473 1.702736 -0.0010 -0.000029 54.6287 1.680188 5 5 3 2 54.6276 1.680219 -0.0011 -0.000031 55.8561 1.646104 0 0 4 2 55.8547 1.646143 -0.0014 -0.000039 61.2898 1.512412 10 4 2 2 61.2889 1.512432 -0.0009 -0.000020 64.2947 1.448726 12 4 0 2 64.2915 1.448790 -0.0032 -0.000064 65.9198 1.416863 9 9 1 2 65.9220 1.416821 0.0022 0.000042 68.5788 1.368221 12 2 2 2 68.5773 1.368248 -0.0015 -0.000027 79.5695 1.204431 14 6 0 2 79.5713 1.204408 0.0018 0.000023 86.1015 1.128951 13 5 3 2 86.1020 1.128946 0.0005 0.000005 rmse = 0.00002359992 A = 18.2914(2) B = 18.6450(5) C = 6.5845(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 2245.63(6)