****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050214 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.0756 8.006802 2 0 0 2 11.0815 8.002566 0.0059 0.004237 12.9260 6.861398 0 2 0 2 12.9343 6.857007 0.0083 0.004392 17.0447 5.208191 2 2 0 2 17.0487 5.206978 0.0040 0.001212 21.6178 4.113898 2 2 1 2 21.6202 4.113447 0.0024 0.000451 22.2383 4.000315 4 0 0 2 22.2329 4.001283 -0.0054 -0.000967 24.2183 3.677094 1 3 1 2 24.2208 3.676716 0.0025 0.000378 25.9946 3.429380 0 4 0 2 26.0014 3.428503 0.0068 0.000877 26.5856 3.354371 0 0 2 2 26.5845 3.354503 -0.0011 -0.000131 29.2617 3.053041 0 4 1 2 29.2625 3.052959 0.0008 0.000082 29.6585 3.013044 0 2 2 2 29.6564 3.013253 -0.0021 -0.000209 32.1968 2.780807 3 1 2 2 32.1969 2.780800 0.0001 0.000007 33.1423 2.703521 1 5 0 2 33.1439 2.703394 0.0016 0.000127 34.2060 2.621759 5 3 0 2 34.2016 2.622089 -0.0044 -0.000330 37.5064 2.398077 0 4 2 2 37.5121 2.397727 0.0057 0.000350 42.5201 2.125960 0 2 3 2 42.5168 2.126118 -0.0033 -0.000158 42.9640 2.105000 6 4 0 2 42.9566 2.105344 -0.0074 -0.000344 45.6020 1.989081 5 5 1 2 45.6005 1.989142 -0.0015 -0.000060 48.5962 1.873205 0 4 3 2 48.5994 1.873089 0.0032 0.000115 51.6454 1.769470 5 5 2 2 51.6457 1.769461 0.0003 0.000009 54.7189 1.677060 0 0 4 2 54.7121 1.677251 -0.0068 -0.000192 57.5694 1.600563 10 0 0 2 57.5714 1.600513 0.0020 0.000050 59.9900 1.541598 6 6 2 2 59.9926 1.541536 0.0026 0.000061 62.0274 1.495734 5 7 2 2 62.0284 1.495711 0.0010 0.000022 66.1066 1.412926 5 3 4 2 66.1071 1.412918 0.0005 0.000009 69.4793 1.352316 0 6 4 2 69.4840 1.352235 0.0047 0.000081 74.7550 1.269363 0 10 2 2 74.7514 1.269415 -0.0036 -0.000052 rmse = 0.00003750315 A = 16.0051(6) B = 13.7140(4) C = 6.7090(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1472.59(6)