****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060102 Symmetry constraint is: TRICLINIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.040 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 8.508110.432450 0 1 0 2 8.5128 10.426712 0.0047 0.005737 15.4859 5.731798 1 0 0 2 15.4831 5.732825 -0.0028 -0.001026 15.6402 5.675453 0 0 1 2 15.6455 5.673522 0.0053 0.001931 16.2051 5.478376 -1 1 0 2 16.2014 5.479632 -0.0037 -0.001256 17.0248 5.215794 0 2 0 2 17.0328 5.213356 0.0080 0.002437 17.2670 5.143007 0 1 1 2 17.2648 5.143657 -0.0022 -0.000651 18.3692 4.836157 0 -1 1 2 18.3642 4.837474 -0.0050 -0.001317 19.0527 4.663816 1 1 0 2 19.0469 4.665216 -0.0058 -0.001400 20.7698 4.281224 -1 2 0 2 20.7734 4.280492 0.0036 0.000732 24.0308 3.706173 0 -2 1 2 24.0296 3.706356 -0.0012 -0.000183 24.9711 3.568483 1 0 1 2 24.9809 3.567099 0.0098 0.001384 25.1808 3.539192 1 2 0 2 25.1853 3.538562 0.0045 0.000630 25.6477 3.475712 0 3 0 2 25.6488 3.475571 0.0011 0.000142 25.8276 3.451872 1 -1 1 2 25.8292 3.451657 0.0016 0.000215 27.0066 3.303573 1 1 1 2 27.0086 3.303334 0.0020 0.000239 27.3997 3.256994 -1 3 0 2 27.3966 3.257360 -0.0031 -0.000366 28.0613 3.181581 -1 -2 1 2 28.0583 3.181918 -0.0030 -0.000337 29.1592 3.064075 0 3 1 2 29.1500 3.065022 -0.0092 -0.000948 29.3248 3.047124 1 -2 1 2 29.3214 3.047469 -0.0034 -0.000345 31.6717 2.826195 -2 2 1 2 31.6660 2.826689 -0.0057 -0.000493 32.1016 2.789275 0 1 2 2 32.1010 2.789329 -0.0006 -0.000054 32.5614 2.750882 1 3 0 2 32.5651 2.750578 0.0037 0.000304 32.8905 2.724072 -1 2 2 2 32.8928 2.723888 0.0023 0.000184 33.3439 2.688015 0 -1 2 2 33.3440 2.688007 0.0001 0.000008 33.6547 2.663870 -1 -1 2 2 33.6591 2.663529 0.0044 0.000341 35.5083 2.528788 -1 4 1 2 35.5122 2.528516 0.0039 0.000272 37.1830 2.418527 0 -2 2 2 37.1797 2.418737 -0.0033 -0.000210 37.4076 2.404504 1 3 1 2 37.4046 2.404688 -0.0030 -0.000183 38.6040 2.332616 2 2 0 2 38.6041 2.332608 0.0001 0.000009 42.2263 2.140328 -2 4 0 2 42.2280 2.140246 0.0017 0.000082 rmse = 0.00003025126 A =6.1158(6) B =10.7132(7) C =5.9594(4) Alpha =82.353(6) Beta =107.336(7) Gamma =102.615(5) Volume = 362.75(3)