****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070087 Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.016 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.779911.378372 0 0 2 2 7.7894 11.364512 0.0095 0.013860 15.6001 5.681624 0 0 4 2 15.5984 5.682256 -0.0017 -0.000632 18.4056 4.820656 0 3 1 2 18.4037 4.821153 -0.0019 -0.000497 20.4427 4.344260 0 1 5 2 20.4370 4.345454 -0.0057 -0.001194 21.4954 4.133663 0 3 3 2 21.4926 4.134196 -0.0028 -0.000533 25.3174 3.517220 0 4 2 2 25.3096 3.518283 -0.0078 -0.001063 25.6632 3.470575 1 0 3 2 25.6664 3.470156 0.0032 0.000419 26.6593 3.343038 0 3 5 2 26.6595 3.343013 0.0002 0.000025 28.1246 3.172003 0 1 7 2 28.1285 3.171574 0.0039 0.000429 28.7838 3.100798 0 4 4 2 28.7852 3.100647 0.0014 0.000151 29.1594 3.061683 1 3 0 2 29.1635 3.061262 0.0041 0.000422 31.4805 2.840915 0 0 8 2 31.4781 2.841128 -0.0024 -0.000213 33.2322 2.694987 1 3 4 2 33.2315 2.695038 -0.0007 -0.000052 35.4536 2.530974 1 4 3 2 35.4511 2.531147 -0.0025 -0.000174 37.2839 2.410767 0 6 2 2 37.2869 2.410577 0.0030 0.000190 38.9358 2.312162 1 4 5 2 38.9364 2.312130 0.0006 0.000032 42.6186 2.120417 1 0 9 2 42.6188 2.120409 0.0002 0.000008 46.5009 1.951961 2 0 0 2 46.5036 1.951852 0.0027 0.000108 49.5199 1.839754 1 4 9 2 49.5207 1.839725 0.0008 0.000029 51.5540 1.771819 0 7 7 2 51.5546 1.771798 0.0006 0.000021 55.6114 1.651732 2 4 4 2 55.6082 1.651819 -0.0032 -0.000088 rmse = 0.00002373575 A =3.9037(1) B =14.8002(6) C =22.729(1) Alpha =90 Beta =90 Gamma =90 Volume = 1313.19(6)