****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060501 Symmetry constraint is: RHOMBOHEDRAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.046 Number of iterations = 82 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.6445 5.676230 1 0 0 2 15.6458 5.675742 0.0013 0.000487 18.2204 4.877116 1 1 0 2 18.2201 4.877206 -0.0003 -0.000089 25.5509 3.489548 0 -1 1 2 25.5521 3.489389 0.0012 0.000159 26.1732 3.407828 2 1 1 2 26.1608 3.409412 -0.0124 -0.001584 30.0853 2.972329 1 -1 1 2 30.0830 2.972556 -0.0023 -0.000227 30.3464 2.947309 2 1 0 2 30.3467 2.947284 0.0003 0.000025 31.5458 2.837767 2 0 0 2 31.5446 2.837871 -0.0012 -0.000104 32.5549 2.751948 2 2 2 2 32.5450 2.752763 -0.0099 -0.000814 36.8716 2.438668 2 2 0 2 36.8726 2.438603 0.0010 0.000066 39.8516 2.262699 0 -1 2 2 39.8497 2.262802 -0.0019 -0.000103 40.4821 2.228860 3 1 1 2 40.4668 2.229669 -0.0153 -0.000809 41.8057 2.161223 3 2 1 2 41.8061 2.161204 0.0004 0.000019 45.3740 1.999034 3 1 0 2 45.3784 1.998849 0.0044 0.000185 48.0947 1.892001 2 -1 2 2 48.0970 1.891914 0.0023 0.000086 52.4430 1.744759 0 -2 2 2 52.4451 1.744694 0.0021 0.000065 53.7760 1.704576 4 2 2 2 53.7716 1.704706 -0.0044 -0.000130 56.0336 1.641073 4 2 1 2 56.0287 1.641204 -0.0049 -0.000131 62.0825 1.494788 4 1 0 2 62.0817 1.494804 -0.0008 -0.000017 62.4732 1.486368 2 -2 2 2 62.4774 1.486278 0.0042 0.000090 63.0765 1.473585 4 2 0 2 63.0738 1.473642 -0.0027 -0.000057 65.8115 1.418769 4 0 0 2 65.8028 1.418936 -0.0087 -0.000166 67.8095 1.381717 0 -2 3 2 67.8114 1.381683 0.0019 0.000035 68.6568 1.366706 4 3 0 2 68.6679 1.366512 0.0111 0.000194 71.5066 1.319040 2 -3 1 2 71.5175 1.318865 0.0109 0.000175 73.8647 1.282624 3 -2 2 2 73.8678 1.282578 0.0031 0.000046 80.2777 1.195466 5 2 0 2 80.2814 1.195419 0.0037 0.000046 81.8534 1.176379 5 1 4 2 81.8435 1.176496 -0.0099 -0.000117 82.9916 1.163101 0 -3 3 2 82.9891 1.163130 -0.0025 -0.000028 rmse = 0.00007235002 A = 6.8224(2) B = 6.8224(2) C = 6.8224(2) Alpha = 61.522(1) Beta = 61.522(1) Gamma = 61.522(1) Volume = 232.21(1)