****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** AragoniteSpainXrayPowderProfile Symmetry constraint is: ORTHORHOMBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.118 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.9538 4.212699 1 1 0 2 20.9574 4.211983 0.0036 0.000715 26.0951 3.396922 1 1 1 2 26.0987 3.396458 0.0036 0.000464 27.0956 3.274262 0 2 1 2 27.0956 3.274261 0.0000 0.000001 30.9994 2.871810 0 0 2 2 31.0023 2.871550 0.0029 0.000260 32.6317 2.732304 1 2 1 2 32.6260 2.732767 -0.0057 -0.000462 33.0097 2.701986 0 1 2 2 33.0148 2.701584 0.0051 0.000402 37.1386 2.411473 0 3 1 2 37.1399 2.411392 0.0013 0.000082 37.7741 2.372477 1 1 2 2 37.7717 2.372620 -0.0024 -0.000143 38.2830 2.342199 1 3 0 2 38.2828 2.342210 -0.0002 -0.000012 38.4978 2.329663 0 2 2 2 38.4956 2.329793 -0.0022 -0.000130 41.0718 2.189826 2 1 1 2 41.0752 2.189654 0.0034 0.000173 42.7901 2.106026 2 2 0 2 42.7908 2.105992 0.0007 0.000034 45.7334 1.977446 2 2 1 2 45.7383 1.977245 0.0049 0.000202 49.7538 1.827041 2 1 2 2 49.7494 1.827192 -0.0044 -0.000151 50.1147 1.814757 1 3 2 2 50.1072 1.815011 -0.0075 -0.000254 52.3416 1.742841 1 1 3 2 52.3429 1.742802 0.0013 0.000039 53.8381 1.697981 2 2 2 2 53.8296 1.698229 -0.0085 -0.000248 56.0134 1.637224 0 4 2 2 56.0169 1.637130 0.0035 0.000094 56.6868 1.619403 3 1 0 2 56.6923 1.619259 0.0055 0.000145 61.7009 1.499537 2 4 1 2 61.6965 1.499632 -0.0044 -0.000095 63.2118 1.467351 1 5 1 2 63.2113 1.467362 -0.0005 -0.000011 65.9466 1.413079 0 1 4 2 65.9490 1.413034 0.0024 0.000045 68.9333 1.359068 1 1 4 2 68.9379 1.358988 0.0046 0.000079 69.4248 1.350659 0 2 4 2 69.4170 1.350792 -0.0078 -0.000133 69.9448 1.341902 1 5 2 2 69.9485 1.341840 0.0037 0.000062 75.1585 1.261369 3 3 2 2 75.1630 1.261305 0.0045 0.000064 77.8708 1.224143 1 3 4 2 77.8747 1.224091 0.0039 0.000052 80.6164 1.189291 1 5 3 2 80.6148 1.189311 -0.0016 -0.000020 83.1148 1.159822 4 2 1 2 83.1099 1.159878 -0.0049 -0.000056 87.9571 1.108116 1 1 5 2 87.9533 1.108154 -0.0038 -0.000038 88.3991 1.103722 0 2 5 2 88.4017 1.103696 0.0026 0.000025 89.3080 1.094844 4 2 2 2 89.3098 1.094827 0.0018 0.000017 rmse = 0.00005162811 A =4.9612(1) B =7.9708(3) C =5.7431(1) Alpha =90 Beta =90 Gamma =90 Volume = 227.111(8)