****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050025 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.8021 9.049470 0 2 0 2 9.8174 9.035371 0.0153 0.014099 10.5221 8.429651 1 1 0 2 10.5396 8.415657 0.0175 0.013994 18.2061 4.878371 -1 1 1 2 18.2047 4.878734 -0.0014 -0.000364 19.6639 4.519203 0 4 0 2 19.6706 4.517685 0.0067 0.001518 21.1250 4.209280 2 2 0 2 21.1324 4.207828 0.0074 0.001451 22.9542 3.877283 -1 3 1 2 22.9529 3.877495 -0.0013 -0.000213 26.3450 3.384743 1 3 1 2 26.3457 3.384660 0.0007 0.000082 27.2464 3.274626 2 4 0 2 27.2420 3.275148 -0.0044 -0.000522 28.5942 3.123069 3 1 0 2 28.6016 3.122281 0.0074 0.000788 30.3918 2.942095 2 2 1 2 30.3936 2.941923 0.0018 0.000172 31.9079 2.805516 3 3 0 2 31.9114 2.805219 0.0035 0.000297 32.8190 2.729596 -3 3 1 2 32.8159 2.729848 -0.0031 -0.000252 33.0846 2.708263 1 5 1 2 33.0783 2.708765 -0.0063 -0.000502 34.5752 2.594717 0 6 1 2 34.5745 2.594768 -0.0007 -0.000051 35.4385 2.533396 -2 0 2 2 35.4378 2.533444 -0.0007 -0.000048 38.5349 2.336461 -3 5 1 2 38.5355 2.336425 0.0006 0.000037 38.8315 2.319278 -4 2 1 2 38.8298 2.319373 -0.0017 -0.000095 39.1641 2.300326 -1 7 1 2 39.1664 2.300196 0.0023 0.000130 39.6273 2.274474 -3 1 2 2 39.6348 2.274060 0.0075 0.000414 41.7422 2.163892 2 6 1 2 41.7392 2.164041 -0.0030 -0.000149 44.2808 2.045446 2 0 2 2 44.2717 2.045844 -0.0091 -0.000398 44.9121 2.018126 3 5 1 2 44.9118 2.018139 -0.0003 -0.000013 48.0986 1.891501 5 1 0 2 48.0979 1.891525 -0.0007 -0.000024 50.3061 1.813491 5 3 0 2 50.2997 1.813707 -0.0064 -0.000216 55.6648 1.650817 4 6 1 2 55.6695 1.650690 0.0047 0.000127 58.4252 1.579174 -1 5 3 2 58.4251 1.579176 -0.0001 -0.000001 64.8643 1.437004 -6 6 1 2 64.8633 1.437024 -0.0010 -0.000020 68.7288 1.365281 5 1 2 2 68.7320 1.365226 0.0032 0.000056 rmse = 0.00004073900 A = 9.8283(4) B = 18.070(1) C = 5.2820(3) Alpha = 90. Beta = 104.624(4) Gamma = 90. Volume = 907.71(6)