****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050648 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.056 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.4931 7.111030 0 0 2 2 12.5046 7.104492 0.0115 0.006538 16.1423 5.505168 1 0 2 2 16.1505 5.502395 0.0082 0.002773 20.4584 4.349262 2 0 0 2 20.4588 4.349170 0.0004 0.000092 21.7060 4.101370 1 1 2 2 21.7086 4.100885 0.0026 0.000485 24.0209 3.710180 2 0 2 2 24.0266 3.709316 0.0057 0.000864 25.0945 3.553475 0 0 4 2 25.1033 3.552246 0.0088 0.001229 27.1443 3.289054 1 0 4 2 27.1482 3.288587 0.0039 0.000467 27.8888 3.202743 2 1 1 2 27.8862 3.203042 -0.0026 -0.000299 29.9863 2.982900 2 1 2 2 29.9783 2.983679 -0.0080 -0.000778 30.8611 2.900157 1 1 4 2 30.8619 2.900080 0.0008 0.000077 32.5740 2.751194 2 0 4 2 32.5740 2.751197 0.0000 -0.000003 35.7943 2.510326 2 2 0 2 35.7845 2.510995 -0.0098 -0.000668 40.1655 2.246250 3 0 4 2 40.1665 2.246196 0.0010 0.000054 51.4681 1.775844 0 0 8 2 51.4594 1.776123 -0.0087 -0.000279 54.8457 1.674085 4 1 4 2 54.8445 1.674118 -0.0012 -0.000034 55.9179 1.644467 2 0 8 2 55.9243 1.644293 0.0064 0.000173 59.5275 1.552982 5 1 1 2 59.5305 1.552910 0.0030 0.000072 83.9384 1.152480 1 1 12 2 83.9383 1.152481 -0.0001 -0.000001 rmse = 0.00004756258 A = 10.0439(4) B = 10.0439(4) C = 14.2089(4) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1241.3(1)