****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060177 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.061 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.6945 4.757869 2 1 1 2 18.7008 4.756286 0.0063 0.001583 28.7105 3.113235 3 2 1 2 28.7059 3.113720 -0.0046 -0.000485 30.7248 2.913164 4 0 0 2 30.7307 2.912618 0.0059 0.000546 34.4566 2.605160 4 2 0 2 34.4571 2.605125 0.0005 0.000035 36.1942 2.483767 3 3 2 2 36.1924 2.483889 -0.0018 -0.000122 37.8603 2.378031 4 2 2 2 37.8585 2.378143 -0.0018 -0.000111 39.4633 2.284901 4 3 1 2 39.4643 2.284846 0.0010 0.000055 42.5251 2.126968 5 2 1 2 42.5229 2.127076 -0.0022 -0.000107 43.9799 2.059828 4 4 0 2 43.9865 2.059532 0.0066 0.000296 48.1682 1.889821 5 3 2 2 48.1645 1.889956 -0.0037 -0.000135 54.5891 1.681486 4 4 4 2 54.5851 1.681601 -0.0040 -0.000115 57.0150 1.615490 6 4 0 2 57.0096 1.615630 -0.0054 -0.000140 59.3741 1.556742 6 4 2 2 59.3692 1.556860 -0.0049 -0.000118 63.9095 1.456656 8 0 0 2 63.9265 1.456309 0.0170 0.000347 72.5655 1.302593 8 4 0 2 72.5674 1.302563 0.0019 0.000030 74.6667 1.271025 8 4 2 2 74.6567 1.271171 -0.0100 -0.000145 76.7215 1.241995 6 6 4 2 76.7252 1.241945 0.0037 0.000051 rmse = 0.00007735884 A =11.6505(3) B =11.6505(3) C =11.6505(3) Alpha =90 Beta =90 Gamma =90 Volume = 1581.4(0)