****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060913 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.020 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.9808 7.393295 1 1 0 2 11.9763 7.396045 -0.0045 -0.002750 14.9463 5.930407 -1 1 1 2 14.9478 5.929818 0.0015 0.000589 16.3289 5.430625 2 0 0 2 16.3306 5.430055 0.0017 0.000570 16.8841 5.253065 1 1 1 2 16.8916 5.250744 0.0075 0.002321 17.5738 5.048189 0 2 0 2 17.5669 5.050171 -0.0069 -0.001982 20.5027 4.332455 0 2 1 2 20.5041 4.332164 0.0014 0.000291 21.0891 4.213178 0 0 2 2 21.0817 4.214646 -0.0074 -0.001469 22.9804 3.870224 -1 1 2 2 22.9775 3.870700 -0.0029 -0.000476 24.2983 3.663036 -2 0 2 2 24.3016 3.662547 0.0033 0.000489 25.0885 3.549332 -2 2 1 2 25.0865 3.549617 -0.0020 -0.000285 25.5783 3.482411 1 1 2 2 25.5703 3.483480 -0.0080 -0.001068 26.1432 3.408373 3 1 0 2 26.1479 3.407773 0.0047 0.000599 26.5018 3.363026 -3 1 1 2 26.5048 3.362652 0.0030 0.000374 27.5662 3.235445 0 2 2 2 27.5628 3.235836 -0.0034 -0.000390 29.1903 3.058895 -1 3 1 2 29.1880 3.059126 -0.0023 -0.000231 29.8798 2.989812 3 1 1 2 29.8884 2.988971 0.0086 0.000840 30.2606 2.953024 1 3 1 2 30.2626 2.952831 0.0020 0.000193 30.8265 2.900056 -3 1 2 2 30.8279 2.899929 0.0014 0.000127 32.9814 2.715215 4 0 0 2 32.9837 2.715027 0.0023 0.000188 35.5291 2.526023 1 1 3 2 35.5261 2.526230 -0.0030 -0.000207 36.7008 2.447978 -3 3 1 2 36.6989 2.448101 -0.0019 -0.000123 37.1616 2.418658 0 4 1 2 37.1580 2.418886 -0.0036 -0.000227 37.8973 2.373354 -3 1 3 2 37.8976 2.373334 0.0003 0.000020 41.6795 2.166202 0 4 2 2 41.6819 2.166082 0.0024 0.000120 42.0075 2.150035 -5 1 1 2 42.0014 2.150335 -0.0061 -0.000301 45.6607 1.986073 1 5 0 2 45.6624 1.986004 0.0017 0.000069 46.9269 1.935369 -2 2 4 2 46.9274 1.935350 0.0005 0.000019 47.3407 1.919405 1 5 1 2 47.3491 1.919085 0.0084 0.000320 51.2078 1.783107 -6 0 2 2 51.2098 1.783042 0.0020 0.000065 54.4818 1.683395 0 6 0 2 54.4820 1.683390 0.0002 0.000005 57.0904 1.612489 -2 4 4 2 57.0913 1.612465 0.0009 0.000024 57.6838 1.597298 1 5 3 2 57.6840 1.597294 0.0002 0.000005 59.3549 1.556238 -3 5 3 2 59.3459 1.556452 -0.0090 -0.000214 60.4953 1.529591 -2 6 2 2 60.4965 1.529563 0.0012 0.000028 74.0565 1.279392 -5 1 6 2 74.0585 1.279363 0.0020 0.000029 75.2078 1.262633 8 2 1 2 75.2073 1.262641 -0.0005 -0.000008 88.5079 1.104008 1 9 1 2 88.5077 1.104009 -0.0002 -0.000002 rmse = 0.00003622796 A =11.0389(3) B =10.1003(2) C =8.5680(3) Alpha =90 Beta =100.325(4) Gamma =90 Volume = 939.84(4)