****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050065 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.035 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.1106 7.982078 1 0 0 2 11.1110 7.981764 0.0004 0.000314 19.2696 4.610657 0 0 2 2 19.2762 4.609089 0.0066 0.001568 22.2847 3.992201 1 0 2 2 22.2892 3.991412 0.0045 0.000789 27.3757 3.259286 1 1 2 2 27.3796 3.258830 0.0039 0.000456 29.6193 3.017016 2 0 2 2 29.6189 3.017052 -0.0004 -0.000036 31.2040 2.867142 2 1 1 2 31.2035 2.867183 -0.0005 -0.000042 33.6965 2.660320 3 0 0 2 33.6930 2.660588 -0.0035 -0.000268 35.5706 2.524195 2 1 2 2 35.5707 2.524189 0.0001 0.000005 41.9721 2.152498 3 1 1 2 41.9712 2.152543 -0.0009 -0.000044 43.9227 2.061246 1 1 4 2 43.9243 2.061174 0.0016 0.000072 49.7861 1.831178 3 2 0 2 49.7871 1.831142 0.0010 0.000036 50.8246 1.796146 3 1 3 2 50.8246 1.796146 0.0000 0.000000 53.5364 1.711324 4 1 1 2 53.5311 1.711480 -0.0053 -0.000157 56.4621 1.629334 2 2 4 2 56.4590 1.629415 -0.0031 -0.000081 57.7349 1.596383 5 0 0 2 57.7361 1.596353 0.0012 0.000030 60.2156 1.536373 0 0 6 2 60.2160 1.536363 0.0004 0.000010 61.1416 1.515291 4 1 3 2 61.1431 1.515256 0.0015 0.000035 78.5522 1.217218 6 1 0 2 78.5530 1.217208 0.0008 0.000011 81.5267 1.180138 5 2 3 2 81.5308 1.180089 0.0041 0.000049 85.0277 1.140241 4 3 4 2 85.0221 1.140301 -0.0056 -0.000061 87.1597 1.117738 5 2 4 2 87.1617 1.117717 0.0020 0.000021 rmse = 0.00003322481 A = 9.2165(1) B = 9.2165(1) C = 9.2181(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 678.12(2)