****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Waimirite-(Y) Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.013 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 23.9567 3.709496 0 1 1 2 23.9496 3.710577 -0.0071 -0.001081 24.5067 3.627519 1 0 1 2 24.5092 3.627154 0.0025 0.000365 25.8919 3.436600 0 2 0 2 25.8963 3.436027 0.0044 0.000573 27.7770 3.207614 1 1 1 2 27.7758 3.207754 -0.0012 -0.000140 30.8598 2.893980 2 1 0 2 30.8587 2.894077 -0.0011 -0.000097 35.9562 2.494761 1 2 1 2 35.9605 2.494470 0.0043 0.000291 37.1251 2.418879 2 1 1 2 37.1180 2.419328 -0.0071 -0.000449 38.4605 2.337936 2 2 0 2 38.4570 2.338142 -0.0035 -0.000205 40.8880 2.204606 0 0 2 2 40.8954 2.204226 0.0074 0.000380 43.7767 2.065636 2 2 1 2 43.7776 2.065597 0.0009 0.000040 45.4378 1.993929 1 1 2 2 45.4402 1.993830 0.0024 0.000099 46.8566 1.936823 1 3 1 2 46.8576 1.936785 0.0010 0.000038 47.3986 1.915938 3 0 1 2 47.4011 1.915843 0.0025 0.000094 51.2300 1.781316 1 2 2 2 51.2234 1.781529 -0.0066 -0.000213 52.1017 1.753553 2 1 2 2 52.1021 1.753541 0.0004 0.000012 53.2612 1.718088 0 4 0 2 53.2637 1.718014 0.0025 0.000074 54.8115 1.673113 3 2 1 2 54.8044 1.673312 -0.0071 -0.000199 57.7208 1.595528 4 0 0 2 57.7252 1.595417 0.0044 0.000111 rmse = 0.00004669644 A =6.3817(3) B =6.8721(4) C =4.4085(3) Alpha =90 Beta =90 Gamma =90 Volume = 193.33(1)