****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040003 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.093 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.6786 6.512606 0 0 1 2 13.6809 6.511524 0.0023 0.001082 18.7098 4.762325 2 0 0 2 18.7041 4.763774 -0.0057 -0.001449 18.9820 4.694306 1 1 1 2 18.9769 4.695573 -0.0051 -0.001267 20.7230 4.301899 1 2 0 2 20.7220 4.302110 -0.0010 -0.000210 20.8623 4.273359 2 1 0 2 20.8736 4.271053 0.0113 0.002306 23.0393 3.872609 0 2 1 2 23.0252 3.874955 -0.0141 -0.002346 24.8767 3.589503 1 2 1 2 24.8771 3.589440 0.0004 0.000064 25.0115 3.570389 2 1 1 2 25.0047 3.571342 -0.0068 -0.000953 26.3695 3.388863 2 2 0 2 26.3702 3.388773 0.0007 0.000090 27.4508 3.257324 0 0 2 2 27.4642 3.255762 0.0134 0.001562 29.3920 3.045774 1 3 0 2 29.3922 3.045758 0.0002 0.000016 30.5350 2.933966 1 1 2 2 30.5270 2.934715 -0.0080 -0.000749 32.5199 2.758759 1 3 1 2 32.5186 2.758869 -0.0013 -0.000110 32.8018 2.735623 3 1 1 2 32.7843 2.737051 -0.0175 -0.001427 33.7052 2.664133 2 3 0 2 33.6996 2.664567 -0.0056 -0.000434 36.6477 2.456148 3 2 1 2 36.6456 2.456284 -0.0021 -0.000136 39.4406 2.288001 0 3 2 2 39.4510 2.287419 0.0104 0.000582 39.7109 2.273011 3 0 2 2 39.7040 2.273392 -0.0069 -0.000380 41.0876 2.199799 1 4 1 2 41.0884 2.199759 0.0008 0.000041 41.5021 2.178732 4 1 1 2 41.4954 2.179068 -0.0067 -0.000336 42.0560 2.151245 2 4 0 2 42.0599 2.151055 0.0039 0.000190 44.7073 2.029362 4 2 1 2 44.7114 2.029185 0.0041 0.000177 47.5531 1.914101 4 3 0 2 47.5624 1.913747 0.0093 0.000354 47.9567 1.898898 1 4 2 2 47.9642 1.898618 0.0075 0.000280 50.3178 1.815023 1 5 1 2 50.3076 1.815369 -0.0102 -0.000346 50.8572 1.796995 5 1 1 2 50.8635 1.796786 0.0063 0.000209 54.1628 1.694677 4 4 0 2 54.1728 1.694387 0.0100 0.000290 56.8281 1.621226 5 1 2 2 56.8312 1.621144 0.0031 0.000082 58.9830 1.566935 2 5 2 2 58.9796 1.567017 -0.0034 -0.000082 59.4246 1.556322 5 2 2 2 59.4170 1.556503 -0.0076 -0.000181 66.8228 1.400597 3 6 1 2 66.8293 1.400476 0.0065 0.000121 68.9975 1.361604 4 5 2 2 69.0014 1.361536 0.0039 0.000068 69.3526 1.355487 5 5 0 2 69.3513 1.355509 -0.0013 -0.000022 69.8114 1.347685 0 7 1 2 69.8057 1.347781 -0.0057 -0.000096 88.9514 1.100363 5 7 1 2 88.9522 1.100354 0.0008 0.000008 89.3850 1.096139 7 5 1 2 89.3813 1.096176 -0.0037 -0.000036 rmse = 0.00006753715 A = 9.5275(4) B = 9.6432(3) C = 6.5115(8) Alpha = 90. Beta = 90. Gamma = 90. Volume = 598.25(6)