****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060960 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.044 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.9423 5.569715 1 0 2 2 15.9475 5.567909 0.0052 0.001806 19.8139 4.486876 1 1 0 2 19.8272 4.483883 0.0133 0.002993 20.4345 4.351697 2 0 0 2 20.4327 4.352071 -0.0018 -0.000374 20.7635 4.283336 1 1 1 2 20.7631 4.283425 -0.0004 -0.000089 23.8750 3.730667 2 0 2 2 23.8757 3.730563 0.0007 0.000103 26.6798 3.343849 1 0 4 2 26.6787 3.343979 -0.0011 -0.000130 27.3882 3.258809 2 1 1 2 27.3789 3.259902 -0.0093 -0.001093 29.4266 3.037207 2 1 2 2 29.4249 3.037379 -0.0017 -0.000172 32.1718 2.783682 2 0 4 2 32.1686 2.783955 -0.0032 -0.000273 32.5746 2.750128 2 1 3 2 32.5740 2.750174 -0.0006 -0.000047 34.8579 2.574810 0 2 1 2 34.8678 2.574100 0.0099 0.000710 35.3947 2.536932 3 1 0 2 35.3896 2.537286 -0.0051 -0.000354 35.9483 2.499076 3 1 1 2 35.9457 2.499247 -0.0026 -0.000172 36.9472 2.433692 1 1 5 2 36.9481 2.433633 0.0009 0.000059 37.2513 2.414497 0 0 6 2 37.2493 2.414624 -0.0020 -0.000127 37.5695 2.394751 3 1 2 2 37.5713 2.394640 0.0018 0.000111 39.8220 2.264182 3 0 4 2 39.8175 2.264429 -0.0045 -0.000246 40.1544 2.246182 3 1 3 2 40.1552 2.246138 0.0008 0.000044 40.5725 2.223970 1 2 3 2 40.5780 2.223681 0.0055 0.000289 41.2191 2.190527 2 1 5 2 41.2233 2.190312 0.0042 0.000214 41.5059 2.176035 4 0 0 2 41.5059 2.176035 0.0000 -0.000001 43.5572 2.078088 3 1 4 2 43.5568 2.078105 -0.0004 -0.000017 45.5860 1.990120 4 1 1 2 45.5862 1.990110 0.0002 0.000009 46.3787 1.957902 2 1 6 2 46.3772 1.957961 -0.0015 -0.000060 46.8038 1.941088 0 2 5 2 46.7906 1.941605 -0.0132 -0.000517 47.6515 1.908484 3 1 5 2 47.6412 1.908872 -0.0103 -0.000388 48.4436 1.879085 1 1 7 2 48.4417 1.879153 -0.0019 -0.000068 49.1071 1.855214 4 1 3 2 49.1126 1.855019 0.0055 0.000196 50.3856 1.811055 0 0 8 2 50.3882 1.810968 0.0026 0.000087 51.5347 1.773306 1 0 8 2 51.5442 1.773000 0.0095 0.000306 52.3005 1.749106 3 1 6 2 52.2990 1.749154 -0.0015 -0.000047 54.1874 1.692521 5 0 2 2 54.1834 1.692637 -0.0040 -0.000116 55.2655 1.662002 4 2 1 2 55.2725 1.661808 0.0070 0.000194 57.4509 1.603817 3 1 7 2 57.4521 1.603787 0.0012 0.000030 57.8890 1.592709 2 1 8 2 57.8923 1.592626 0.0033 0.000083 58.8476 1.569010 5 0 4 2 58.8477 1.569008 0.0001 0.000001 65.2707 1.429171 1 0 10 2 65.2737 1.429113 0.0030 0.000058 67.4554 1.388068 5 2 3 2 67.4555 1.388065 0.0001 0.000003 70.8612 1.329431 2 1 10 2 70.8582 1.329480 -0.0030 -0.000050 82.7621 1.165717 1 2 11 2 82.7583 1.165762 -0.0038 -0.000044 87.5736 1.113602 5 0 10 2 87.5756 1.113582 0.0020 0.000020 rmse = 0.00004994595 A =8.7041(3) B =5.2314(4) C =14.4877(3) Alpha =90 Beta =90 Gamma =90 Volume = 659.70(4)