****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060150 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.043 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 7.290312.187788 0 0 3 2 7.3000 12.171507 0.0097 0.016281 14.5817 6.087610 0 0 6 2 14.5862 6.085753 0.0045 0.001857 21.9328 4.057025 0 0 9 2 21.9320 4.057169 -0.0008 -0.000144 26.7880 3.330519 1 0 10 2 26.7935 3.329851 0.0055 0.000667 27.8792 3.202388 0 2 7 2 27.8775 3.202584 -0.0017 -0.000196 29.3636 3.043551 0 0 12 2 29.3702 3.042877 0.0066 0.000674 30.7760 2.906819 3 -1 4 2 30.7707 2.907304 -0.0053 -0.000485 31.6589 2.827628 -1 3 5 2 31.6574 2.827755 -0.0015 -0.000126 36.9339 2.434514 0 0 15 2 36.9372 2.434301 0.0033 0.000213 41.8368 2.159549 2 -1 15 2 41.8255 2.160104 -0.0113 -0.000556 49.7992 1.831004 3 -1 16 2 49.8023 1.830899 0.0031 0.000105 51.6126 1.770798 1 4 0 2 51.6145 1.770737 0.0019 0.000060 rmse = 0.00004553545 A =9.3699(6) B =9.3699(6) C =36.515(3) Alpha =90 Beta =90 Gamma =120 Volume = 2776.3(0)