****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** Vladimirivanovite__R130034-9__Powder__Xray_Data_XY_RAW__11459[1] Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.026 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.4755 5.063228 0 1 7 2 17.4711 5.064494 -0.0044 -0.001265 18.2137 4.859933 1 2 3 2 18.2163 4.859238 0.0026 0.000695 22.7112 3.907751 2 0 5 2 22.7106 3.907858 -0.0006 -0.000107 25.4023 3.499953 2 0 7 2 25.4005 3.500201 -0.0018 -0.000248 25.9904 3.422154 1 1 10 2 26.0006 3.420830 0.0102 0.001323 28.6075 3.115035 2 3 0 2 28.5943 3.116445 -0.0132 -0.001410 32.2305 2.772944 2 0 11 2 32.2298 2.773000 -0.0007 -0.000056 36.1340 2.482049 2 0 13 2 36.1348 2.481998 0.0008 0.000050 42.8410 2.107948 4 1 6 2 42.8277 2.108571 -0.0133 -0.000622 46.8296 1.937378 3 5 3 2 46.8252 1.937551 -0.0044 -0.000173 55.2444 1.660672 2 6 12 2 55.2519 1.660465 0.0075 0.000208 56.0540 1.638602 4 4 11 2 56.0653 1.638297 0.0113 0.000304 58.6695 1.571663 4 4 13 2 58.6711 1.571624 0.0016 0.000040 85.2673 1.136993 0 8 24 2 85.2633 1.137036 -0.0040 -0.000043 rmse = 0.00007680768 A =9.066(1) B =12.875(2) C =38.560(6) Alpha =90 Beta =90 Gamma =90 Volume = 4500.8(5)