****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050397 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.029 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 16.2585 5.437543 1 1 0 2 16.2568 5.438105 -0.0017 -0.000562 22.5849 3.928649 1 1 1 2 22.5851 3.928614 0.0002 0.000035 25.1995 3.527113 2 0 0 2 25.2024 3.526716 0.0029 0.000397 26.0660 3.411926 0 2 1 2 26.0558 3.413240 -0.0102 -0.001313 29.7617 2.996539 2 0 1 2 29.7631 2.996405 0.0014 0.000134 31.4330 2.841067 0 0 2 2 31.4355 2.840847 0.0025 0.000220 32.8893 2.718631 2 2 0 2 32.8840 2.719052 -0.0053 -0.000422 33.9074 2.639364 1 3 0 2 33.9051 2.639536 -0.0023 -0.000172 35.5943 2.518152 1 1 2 2 35.5969 2.517973 0.0026 0.000179 36.5792 2.452633 2 2 1 2 36.5788 2.452661 -0.0004 -0.000028 37.5139 2.393690 1 3 1 2 37.5117 2.393824 -0.0022 -0.000134 40.1478 2.242631 1 2 2 2 40.1516 2.242425 0.0038 0.000206 42.1307 2.141626 2 1 2 2 42.1303 2.141645 -0.0004 -0.000019 43.8999 2.059389 3 2 0 2 43.8970 2.059518 -0.0029 -0.000129 44.2749 2.042825 1 4 0 2 44.2656 2.043233 -0.0093 -0.000409 46.1446 1.964363 2 2 2 2 46.1460 1.964307 0.0014 0.000056 50.9946 1.788442 1 1 3 2 50.9917 1.788537 -0.0029 -0.000095 51.7650 1.763637 4 0 0 2 51.7738 1.763358 0.0088 0.000279 52.9495 1.726963 3 3 1 2 52.9502 1.726940 0.0007 0.000022 53.6346 1.706520 0 4 2 2 53.6312 1.706620 -0.0034 -0.000100 54.9547 1.668630 2 0 3 2 54.9583 1.668529 0.0036 0.000101 56.3773 1.629874 4 2 0 2 56.3792 1.629823 0.0019 0.000051 59.3986 1.554019 2 2 3 2 59.3964 1.554072 -0.0022 -0.000053 60.5066 1.528200 3 3 2 2 60.5104 1.528114 0.0038 0.000086 61.8456 1.498304 4 0 2 2 61.8502 1.498202 0.0046 0.000101 64.9953 1.433133 1 5 2 2 64.9943 1.433153 -0.0010 -0.000020 67.1759 1.391833 5 1 0 2 67.1765 1.391821 0.0006 0.000011 73.5858 1.285668 2 6 1 2 73.5942 1.285542 0.0084 0.000126 77.2447 1.233665 5 3 1 2 77.2343 1.233805 -0.0104 -0.000140 80.1863 1.195666 2 3 4 2 80.1849 1.195682 -0.0014 -0.000017 rmse = 0.00005410998 A = 7.0534(2) B = 8.5390(3) C = 5.6816(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 342.20(2)