****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050497 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.1817 5.167324 0 0 2 2 17.1813 5.167450 -0.0004 -0.000126 17.4506 5.088137 0 1 1 2 17.4510 5.088025 0.0004 0.000112 17.7346 5.007125 1 0 0 2 17.7418 5.005104 0.0072 0.002021 22.9889 3.871420 0 1 2 2 22.9880 3.871576 -0.0009 -0.000156 23.4141 3.801960 1 1 0 2 23.4147 3.801869 0.0006 0.000091 24.2336 3.675023 -1 0 2 2 24.2436 3.673534 0.0100 0.001489 25.2348 3.531230 1 1 1 2 25.2323 3.531579 -0.0025 -0.000349 28.7085 3.110827 -1 1 2 2 28.7131 3.110335 0.0046 0.000492 30.1260 2.967430 0 1 3 2 30.1211 2.967906 -0.0049 -0.000475 30.5931 2.923126 0 2 0 2 30.5971 2.922751 0.0040 0.000375 31.8218 2.812878 0 2 1 2 31.8268 2.812447 0.0050 0.000431 34.5740 2.594770 -1 1 3 2 34.5765 2.594586 0.0025 0.000184 35.2903 2.543673 0 2 2 2 35.2854 2.544012 -0.0049 -0.000340 36.4636 2.464390 -1 2 1 2 36.4696 2.463995 0.0060 0.000395 38.5433 2.335943 -1 0 4 2 38.5348 2.336439 -0.0085 -0.000496 39.3958 2.287290 -1 2 2 2 39.3981 2.287159 0.0023 0.000131 40.4987 2.227453 2 1 1 2 40.5005 2.227356 0.0018 0.000096 41.6268 2.169606 -1 1 4 2 41.6278 2.169555 0.0010 0.000051 42.9573 2.105381 1 1 4 2 42.9487 2.105782 -0.0086 -0.000400 44.9717 2.015568 1 2 3 2 44.9705 2.015618 -0.0012 -0.000050 47.8446 1.900938 2 2 0 2 47.8447 1.900935 0.0001 0.000003 49.9643 1.825086 -1 2 4 2 49.9671 1.824989 0.0028 0.000097 51.9210 1.760764 2 0 4 2 51.9197 1.760806 -0.0013 -0.000041 54.0588 1.696024 0 3 3 2 54.0594 1.696008 0.0006 0.000016 58.8700 1.568280 3 0 2 2 58.8642 1.568422 -0.0058 -0.000142 60.6466 1.526493 -2 3 1 2 60.6473 1.526477 0.0007 0.000016 61.1506 1.515106 2 3 1 2 61.1557 1.514992 0.0051 0.000115 62.8818 1.477470 -3 1 3 2 62.8814 1.477478 -0.0004 -0.000008 65.8511 1.417819 0 3 5 2 65.8503 1.417834 -0.0008 -0.000015 66.4701 1.406102 0 4 2 2 66.4636 1.406223 -0.0065 -0.000121 75.6478 1.256598 2 2 6 2 75.6534 1.256518 0.0056 0.000080 rmse = 0.00004489748 A = 5.0095(2) B = 5.8455(2) C = 10.3441(5) Alpha = 90. Beta = 92.420(3) Gamma = 90. Volume = 302.64(1)