****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050295 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.000 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 26.6582 3.341099 -1 4 1 2 26.6505 3.342047 -0.0077 -0.000949 21.5501 4.120101 3 1 1 2 21.5458 4.120911 -0.0043 -0.000810 33.1872 2.697208 3 5 0 2 33.1844 2.697433 -0.0028 -0.000224 26.9228 3.308860 -3 3 1 2 26.9206 3.309130 -0.0022 -0.000270 17.4325 5.082871 3 1 0 2 17.4317 5.083105 -0.0008 -0.000234 36.2253 2.477668 6 1 1 2 36.2246 2.477718 -0.0007 -0.000049 12.3453 7.163531 2 1 0 2 12.3452 7.163592 -0.0001 -0.000061 7.879611.210342 1 1 0 2 7.8795 11.210458 -0.0001 -0.000116 33.8043 2.649369 6 1 0 2 33.8046 2.649349 0.0003 0.000020 13.7234 6.447133 0 1 1 2 13.7237 6.446993 0.0003 0.000140 15.7966 5.605367 2 2 0 2 15.7970 5.605229 0.0004 0.000138 12.6003 7.019130 1 2 0 2 12.6008 7.018856 0.0005 0.000274 11.3405 7.795862 0 2 0 2 11.3410 7.795521 0.0005 0.000341 25.1317 3.540467 0 0 2 2 25.1325 3.540354 0.0008 0.000114 25.7824 3.452570 0 1 2 2 25.7832 3.452462 0.0008 0.000108 23.4596 3.788891 1 4 0 2 23.4607 3.788722 0.0011 0.000170 21.1872 4.189843 0 3 1 2 21.1883 4.189629 0.0011 0.000214 36.8118 2.439529 0 6 1 2 36.8134 2.439426 0.0016 0.000102 29.1421 3.061730 1 5 0 2 29.1440 3.061531 0.0019 0.000199 17.9136 4.947434 1 3 0 2 17.9166 4.946619 0.0030 0.000815 32.6394 2.741214 5 3 0 2 32.6425 2.740961 0.0031 0.000254 16.6056 5.334065 -2 0 1 2 16.6088 5.333061 0.0032 0.001005 23.9372 3.714366 2 3 1 2 23.9405 3.713862 0.0033 0.000504 rmse = 0.00001747627 A =16.1309(7) B =15.5910(6) C =7.0808(5) Alpha =90 Beta =90.259(8) Gamma =90 Volume = 1780.8(0)