****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070322 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.027 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.2588 6.218294 1 1 0 2 14.2612 6.217251 0.0024 0.001043 18.9318 4.690409 2 0 0 2 18.9330 4.690108 0.0012 0.000301 20.2751 4.382161 1 1 1 2 20.2774 4.381674 0.0023 0.000487 21.4085 4.152357 0 2 0 2 21.4129 4.151518 0.0044 0.000839 22.5167 3.950185 0 0 2 2 22.5167 3.950177 0.0000 0.000008 23.3302 3.814092 -2 0 2 2 23.3354 3.813247 0.0052 0.000845 23.4667 3.792188 -1 1 2 2 23.4721 3.791326 0.0054 0.000862 28.0935 3.176658 -2 2 1 2 28.0962 3.176354 0.0027 0.000304 28.5474 3.127125 -3 1 1 2 28.5432 3.127573 -0.0042 -0.000448 28.7181 3.108906 2 2 0 2 28.7208 3.108625 0.0027 0.000281 29.6789 3.010319 1 1 2 2 29.6781 3.010402 -0.0008 -0.000083 30.5565 2.925753 3 1 0 2 30.5524 2.926136 -0.0041 -0.000384 31.2569 2.861714 0 2 2 2 31.2567 2.861729 -0.0002 -0.000016 31.8629 2.808609 -2 2 2 2 31.8658 2.808359 0.0029 0.000250 33.4630 2.677766 -1 1 3 2 33.4657 2.677555 0.0027 0.000212 36.3110 2.473846 3 1 1 2 36.3103 2.473895 -0.0007 -0.000049 38.3785 2.345103 4 0 0 2 38.3793 2.345054 0.0008 0.000049 41.1985 2.190753 2 2 2 2 41.1969 2.190837 -0.0016 -0.000084 42.2131 2.140381 -3 3 1 2 42.2123 2.140421 -0.0008 -0.000040 42.6264 2.120566 -4 2 2 2 42.6283 2.120477 0.0019 0.000090 43.0314 2.101529 1 3 2 2 43.0273 2.101718 -0.0041 -0.000189 43.6693 2.072278 3 3 0 2 43.6662 2.072417 -0.0031 -0.000138 44.5106 2.035019 -1 1 4 2 44.5078 2.035140 -0.0028 -0.000121 45.1510 2.007615 0 4 1 2 45.1509 2.007619 -0.0001 -0.000004 47.5133 1.913105 -2 4 1 2 47.5089 1.913270 -0.0044 -0.000166 50.7225 1.799268 2 2 3 2 50.7178 1.799425 -0.0047 -0.000157 51.4000 1.777119 1 3 3 2 51.4042 1.776984 0.0042 0.000135 52.3279 1.747753 4 0 2 2 52.3372 1.747464 0.0093 0.000289 55.4477 1.656522 -3 1 5 2 55.4479 1.656517 0.0002 0.000005 56.3535 1.632012 -1 1 5 2 56.3528 1.632031 -0.0007 -0.000019 57.1744 1.610504 4 2 2 2 57.1707 1.610600 -0.0037 -0.000096 58.3519 1.580763 1 5 1 2 58.3537 1.580719 0.0018 0.000044 59.0656 1.563344 6 0 0 2 59.0645 1.563369 -0.0011 -0.000025 75.7447 1.255111 0 2 6 2 75.7448 1.255109 0.0001 0.000001 87.5714 1.113460 1 7 2 2 87.5722 1.113452 0.0008 0.000008 rmse = 0.00003246217 A =10.1307(4) B =8.3030(2) C =8.5324(2) Alpha =90 Beta =112.192(3) Gamma =90 Volume = 664.54(3)