****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060017 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.071 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.1111 4.427083 1 1 0 2 20.1172 4.425745 0.0061 0.001339 20.9492 4.251224 0 2 0 2 20.9584 4.249381 0.0092 0.001843 24.8387 3.591722 1 1 1 2 24.8415 3.591325 0.0028 0.000397 25.5288 3.495901 0 2 1 2 25.5344 3.495147 0.0056 0.000754 29.1075 3.072662 0 0 2 2 29.1078 3.072633 0.0003 0.000029 30.9923 2.889530 0 1 2 2 30.9917 2.889582 -0.0006 -0.000052 33.9550 2.643348 1 0 2 2 33.9565 2.643238 0.0015 0.000110 34.6441 2.592222 2 0 0 2 34.6462 2.592071 0.0021 0.000151 35.6028 2.524446 1 1 2 2 35.6095 2.523983 0.0067 0.000464 40.8096 2.213007 2 2 0 2 40.8122 2.212872 0.0026 0.000134 42.5844 2.124637 0 4 0 2 42.5833 2.124690 -0.0011 -0.000053 43.4895 2.082421 2 2 1 2 43.4987 2.082002 0.0092 0.000420 45.1872 2.007926 0 4 1 2 45.1841 2.008057 -0.0031 -0.000131 45.8268 1.981335 2 0 2 2 45.8290 1.981245 0.0022 0.000090 47.0563 1.932313 1 3 2 2 47.0481 1.932632 -0.0082 -0.000319 49.0264 1.859059 1 1 3 2 49.0292 1.858961 0.0028 0.000098 50.8839 1.795372 2 2 2 2 50.8751 1.795662 -0.0088 -0.000290 54.1975 1.693022 3 1 0 2 54.1845 1.693397 -0.0130 -0.000375 58.1227 1.587540 2 4 1 2 58.1269 1.587435 0.0042 0.000105 59.1642 1.562020 1 5 1 2 59.1609 1.562099 -0.0033 -0.000079 60.2554 1.536282 0 0 4 2 60.2539 1.536317 -0.0015 -0.000035 61.7300 1.503031 2 2 3 2 61.7208 1.503232 -0.0092 -0.000202 65.2668 1.429782 1 5 2 2 65.2728 1.429665 0.0060 0.000117 65.9542 1.416520 0 6 0 2 65.9573 1.416460 0.0031 0.000060 70.8680 1.329768 3 3 2 2 70.8596 1.329905 -0.0084 -0.000138 72.9945 1.296145 4 0 0 2 73.0017 1.296036 0.0072 0.000109 74.8700 1.268226 1 5 3 2 74.8639 1.268314 -0.0061 -0.000088 75.2910 1.262169 2 2 4 2 75.3034 1.261991 0.0124 0.000178 78.7319 1.215353 4 2 1 2 78.7451 1.215182 0.0132 0.000171 80.4214 1.193999 4 0 2 2 80.4089 1.194153 -0.0125 -0.000154 rmse = 0.00009048379 A =5.1841(2) B =8.4988(5) C =6.1453(4) Alpha =90 Beta =90 Gamma =90 Volume = 270.75(2)