****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040126 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.024 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 15.6556 5.664137 1 0 1 2 15.6537 5.664837 -0.0019 -0.000700 24.4692 3.638307 0 2 1 2 24.4649 3.638941 -0.0043 -0.000634 30.9607 2.888087 2 1 1 2 30.9587 2.888270 -0.0020 -0.000184 31.5870 2.832193 2 0 2 2 31.5844 2.832418 -0.0026 -0.000225 32.6526 2.742092 3 0 0 2 32.6617 2.741345 0.0091 0.000747 34.4291 2.604463 0 0 3 2 34.4252 2.604748 -0.0039 -0.000285 36.9490 2.432305 1 2 2 2 36.9460 2.432493 -0.0030 -0.000188 37.8863 2.374220 2 2 0 2 37.8887 2.374074 0.0024 0.000146 39.4512 2.283516 1 1 3 2 39.4481 2.283688 -0.0031 -0.000172 41.2202 2.189454 1 3 1 2 41.2180 2.189565 -0.0022 -0.000111 45.6141 1.988132 4 0 1 2 45.6091 1.988337 -0.0050 -0.000205 46.0633 1.969774 3 1 2 2 46.0618 1.969834 -0.0015 -0.000059 49.6921 1.834024 3 2 1 2 49.6922 1.834021 0.0001 0.000003 50.8493 1.794949 4 1 0 2 50.8589 1.794631 0.0096 0.000318 51.7903 1.764511 0 2 4 2 51.7891 1.764549 -0.0012 -0.000038 52.0975 1.754822 2 2 3 2 52.1040 1.754619 0.0065 0.000203 53.9439 1.699008 2 3 2 2 53.9441 1.699002 0.0002 0.000006 58.2660 1.582794 3 3 0 2 58.2691 1.582716 0.0031 0.000078 60.7377 1.524140 2 4 1 2 60.7289 1.524339 -0.0088 -0.000199 62.5744 1.483728 1 3 4 2 62.5736 1.483745 -0.0008 -0.000017 65.9155 1.416354 4 0 4 2 65.9231 1.416209 0.0076 0.000144 66.9831 1.396341 1 2 5 2 66.9855 1.396296 0.0024 0.000045 67.7990 1.381503 1 5 2 2 67.7912 1.381644 -0.0078 -0.000140 68.4107 1.370630 6 0 0 2 68.4083 1.370672 -0.0024 -0.000043 71.6101 1.317029 5 2 0 2 71.6183 1.316899 0.0082 0.000130 72.5431 1.302366 0 0 6 2 72.5426 1.302374 -0.0005 -0.000007 78.6200 1.216188 2 4 4 2 78.6155 1.216247 -0.0045 -0.000059 rmse = 0.00005878385 A = 9.4962(2) B = 9.4962(2) C = 7.8142(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 610.27(3)