****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061078 Symmetry constraint is: CUBIC Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: -0.061 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 19.5945 2.090500 1 1 1 2 19.5910 2.090875 -0.0035 -0.000375 22.6754 1.808689 2 0 0 2 22.6493 1.810751 -0.0261 -0.002062 32.1879 1.281635 2 2 0 2 32.2199 1.280395 0.0320 0.001240 37.9869 1.091318 3 1 1 2 37.9651 1.091924 -0.0218 -0.000606 39.7547 1.044548 2 2 2 2 39.7195 1.045438 -0.0352 -0.000890 50.5761 0.831128 3 3 1 2 50.5955 0.830830 0.0194 0.000298 51.9531 0.810543 4 2 0 2 52.0047 0.809793 0.0516 0.000750 57.4084 0.739094 4 2 2 2 57.3963 0.739236 -0.0121 -0.000142 61.2551 0.696729 5 1 1 2 61.2327 0.696958 -0.0224 -0.000230 rmse = 0.00143889911 A =3.6215(7) B =3.6215(7) C =3.6215(7) Alpha =90 Beta =90 Gamma =90 Volume = 47.50(3)