****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050460 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.057 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.0529 6.322255 0 1 1 2 14.0607 6.318752 0.0078 0.003503 18.6922 4.757478 0 2 0 2 18.6937 4.757087 0.0015 0.000391 19.5426 4.551729 1 1 0 2 19.5445 4.551289 0.0019 0.000439 20.0695 4.433063 -1 0 1 2 20.0710 4.432726 0.0015 0.000337 21.0579 4.226604 0 0 2 2 21.0610 4.225983 0.0031 0.000622 21.4666 4.146836 0 2 1 2 21.4733 4.145562 0.0067 0.001274 22.1612 4.018073 -1 1 1 2 22.1614 4.018030 0.0002 0.000043 25.4504 3.504582 1 2 0 2 25.4502 3.504610 -0.0002 -0.000029 27.5382 3.242891 -1 2 1 2 27.5371 3.243022 -0.0011 -0.000131 28.7698 3.106532 -1 1 2 2 28.7671 3.106820 -0.0027 -0.000288 34.6450 2.591119 2 0 0 2 34.6414 2.591382 -0.0036 -0.000263 35.9415 2.500419 2 1 0 2 35.9433 2.500298 0.0018 0.000122 36.2075 2.482629 -1 0 3 2 36.2036 2.482885 -0.0039 -0.000257 36.4377 2.467446 1 0 3 2 36.4341 2.467679 -0.0036 -0.000233 37.1111 2.424136 0 2 3 2 37.1117 2.424096 0.0006 0.000040 39.3791 2.289385 0 4 1 2 39.3751 2.289606 -0.0040 -0.000221 40.7325 2.216279 -2 0 2 2 40.7309 2.216363 -0.0016 -0.000084 41.0098 2.201910 2 0 2 2 41.0090 2.201950 -0.0008 -0.000040 42.8241 2.112605 0 0 4 2 42.8159 2.112991 -0.0082 -0.000386 43.2513 2.092696 1 4 1 2 43.2489 2.092806 -0.0024 -0.000110 43.9084 2.062849 0 1 4 2 43.9110 2.062733 0.0026 0.000116 45.1459 2.009066 -2 2 2 2 45.1471 2.009015 0.0012 0.000052 47.0708 1.931197 0 2 4 2 47.0742 1.931067 0.0034 0.000130 51.1460 1.786307 1 5 0 2 51.1478 1.786249 0.0018 0.000057 51.4760 1.775615 -2 2 3 2 51.4680 1.775871 -0.0080 -0.000256 51.8150 1.764779 2 2 3 2 51.8161 1.764746 0.0011 0.000034 52.7584 1.735388 0 5 2 2 52.7691 1.735060 0.0107 0.000328 56.1210 1.639011 -2 3 3 2 56.1269 1.638854 0.0059 0.000157 56.6953 1.623747 3 2 0 2 56.6924 1.623824 -0.0029 -0.000076 57.2011 1.610571 -1 0 5 2 57.2018 1.610553 0.0007 0.000018 60.3553 1.533645 2 5 0 2 60.3506 1.533753 -0.0047 -0.000108 63.7389 1.460068 -3 1 3 2 63.7387 1.460073 -0.0002 -0.000005 66.5536 1.404929 -2 1 5 2 66.5502 1.404992 -0.0034 -0.000064 68.9773 1.361317 -2 2 5 2 68.9857 1.361172 0.0084 0.000145 71.7887 1.314716 1 7 0 2 71.7890 1.314710 0.0003 0.000006 73.7908 1.283887 4 1 0 2 73.7939 1.283840 0.0031 0.000046 75.7099 1.256015 -1 7 2 2 75.7092 1.256025 -0.0007 -0.000010 78.8493 1.213651 2 4 5 2 78.8541 1.213589 0.0048 0.000062 80.3852 1.194269 3 1 5 2 80.3823 1.194305 -0.0029 -0.000036 86.0156 1.129882 -1 6 5 2 86.0099 1.129942 -0.0057 -0.000060 rmse = 0.00004802704 A =5.1829(1) B =9.5142(2) C =8.4522(2) Alpha =90 Beta =90.419(2) Gamma =90 Volume = 416.78(1)