****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070137 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.1705 4.888473 1 1 1 2 18.1727 4.887897 0.0022 0.000576 29.8616 2.993400 2 2 0 2 29.8635 2.993213 0.0019 0.000187 35.1635 2.552757 3 1 1 2 35.1654 2.552621 0.0019 0.000136 36.7806 2.444030 2 2 2 2 36.7819 2.443948 0.0013 0.000082 42.7217 2.116584 4 0 0 2 42.7230 2.116521 0.0013 0.000063 52.9791 1.728123 4 2 2 2 52.9788 1.728132 -0.0003 -0.000009 56.4722 1.629159 5 1 1 2 56.4669 1.629299 -0.0053 -0.000139 61.9924 1.496586 4 4 0 2 61.9914 1.496607 -0.0010 -0.000021 73.2936 1.291097 5 3 3 2 73.2956 1.291066 0.0020 0.000031 88.7101 1.102194 7 3 1 2 88.7105 1.102190 0.0004 0.000004 rmse = 0.00002589090 A =8.46609(9) B =8.46609(9) C =8.46609(9) Alpha =90 Beta =90 Gamma =90 Volume = 606.80(2)