------------------------------------------------------------------------ Bagautdin et al.: Electron Distribution in CsHgCl4 Disorder in the crystal structure of Cs2HgCl4 Studied by the Maximum Entropy Method, by B. Bagautdinov, J. Luedecke, M. Schneider and Sander van Smaalen Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth, Germany E-mail: smash@uni-bayreuth.de Fobs / Fcalc lists for the refinement with (1) harmonic, anisotropic temperature parameters. (2) anharmonic temperature parameters. Bagautdin et al.: Disorder in CsHgCl4 by the MEM BEGIN ----- Refinement with harmonic temperature parameters. H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 0 0 2 20.194 20.745 0.216 0 5 15 8.075 7.473 0.255 0 0 4 56.935 56.271 0.579 0 6 0 34.001 34.055 0.370 0 0 6 33.912 33.682 0.364 0 6 2 9.985 10.264 0.224 0 0 8 42.244 42.391 0.450 0 6 4 11.550 10.884 0.223 0 0 10 12.900 13.800 0.252 0 6 6 15.773 16.017 0.245 0 0 12 25.906 26.313 0.333 0 6 8 14.057 14.568 0.247 0 0 14 4.000 3.107 0.439 0 6 10 6.411 5.341 0.311 0 0 16 4.313 3.429 0.477 0 6 12 9.844 8.823 0.244 0 0 18 4.347 4.466 0.565 0 6 14 0.000 2.169 0.592 0 1 1 10.644 10.351 0.128 0 7 1 3.950 4.128 0.470 0 1 3 77.052 74.577 0.774 0 7 3 20.062 20.479 0.269 0 1 5 46.092 46.280 0.469 0 7 5 10.208 10.583 0.261 0 1 7 35.872 35.802 0.373 0 7 7 10.402 9.831 0.257 0 1 9 17.286 17.638 0.216 0 7 9 4.775 4.749 0.463 0 1 11 14.321 13.933 0.213 0 7 11 5.613 5.179 0.414 0 1 13 8.735 8.002 0.188 0 7 13 0.000 2.380 0.707 0 1 15 13.675 13.375 0.206 0 8 0 19.220 19.373 0.278 0 1 17 5.666 5.084 0.297 0 8 2 3.821 3.435 0.525 0 2 0 93.027 94.502 0.933 0 8 4 7.197 6.649 0.314 0 2 2 30.214 29.820 0.314 0 8 6 4.254 5.061 0.507 0 2 4 33.036 32.455 0.343 0 8 8 8.319 8.300 0.318 0 2 6 41.356 41.065 0.426 0 8 10 2.569 1.184 1.500 0 2 8 36.462 36.610 0.383 0 8 12 6.611 5.530 0.362 0 2 10 14.474 14.466 0.210 0 9 1 0.000 1.792 0.707 0 2 12 22.841 22.255 0.264 0 9 3 8.161 7.980 0.329 0 2 14 2.915 2.938 0.447 0 9 5 6.648 6.175 0.389 0 2 16 3.578 3.390 0.421 0 9 7 3.619 3.279 1.533 0 2 18 4.278 4.030 0.411 0 9 9 4.050 4.206 0.643 0 3 1 9.659 9.580 0.162 0 10 0 6.395 6.703 0.442 0 3 3 61.888 60.773 0.627 0 10 2 2.646 2.416 1.566 0 3 5 32.596 33.331 0.344 0 10 4 0.000 2.106 0.707 0 3 7 30.101 29.587 0.324 0 10 6 0.000 3.883 0.707 0 3 9 12.724 12.733 0.208 1 0 1 4.680 4.217 0.117 0 3 11 12.198 11.681 0.225 1 0 2 27.221 26.873 0.279 0 3 13 7.106 6.646 0.209 1 0 3 17.936 18.096 0.194 0 3 15 11.700 11.237 0.207 1 0 4 9.439 9.938 0.146 0 3 17 4.765 4.326 0.370 1 0 5 26.599 25.882 0.282 0 4 0 80.449 79.833 0.812 1 0 6 14.304 14.239 0.182 0 4 2 10.550 11.101 0.185 1 0 7 6.834 6.782 0.182 0 4 4 29.977 28.741 0.326 1 0 8 3.376 3.246 0.313 0 4 6 18.826 18.257 0.235 1 0 9 16.826 16.808 0.219 0 4 8 26.176 26.818 0.298 1 0 10 19.486 20.284 0.244 0 4 10 7.436 7.059 0.253 1 0 11 12.542 12.408 0.216 0 4 12 17.547 16.907 0.233 1 0 12 9.333 9.999 0.244 0 4 14 3.178 2.690 0.457 1 0 13 0.000 1.878 0.671 0 4 16 3.782 2.600 0.425 1 0 14 0.000 2.652 0.671 0 5 1 5.983 5.338 0.242 1 0 15 0.000 0.218 0.592 0 5 3 33.526 33.656 0.361 1 0 16 7.113 7.083 0.243 0 5 5 23.255 23.703 0.276 1 0 17 4.878 4.178 0.352 0 5 7 16.811 16.023 0.237 1 0 18 4.336 4.774 0.417 0 5 9 12.365 11.815 0.237 1 1 1 27.659 27.202 0.281 0 5 11 7.057 7.923 0.299 1 1 2 24.860 24.058 0.254 0 5 13 3.225 3.441 0.482 1 1 3 12.145 11.724 0.138 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 1 1 4 33.076 32.404 0.336 1 4 3 10.363 10.109 0.152 1 1 5 19.814 19.975 0.210 1 4 4 10.881 10.572 0.158 1 1 6 5.630 5.669 0.137 1 4 5 14.612 14.433 0.181 1 1 7 28.990 28.685 0.301 1 4 6 8.538 8.761 0.164 1 1 8 8.361 8.827 0.146 1 4 7 3.715 4.052 0.258 1 1 9 9.492 9.837 0.158 1 4 8 3.478 3.695 0.304 1 1 10 7.675 7.552 0.168 1 4 9 9.413 9.948 0.176 1 1 11 9.055 9.016 0.174 1 4 10 14.560 14.961 0.196 1 1 12 11.296 11.215 0.181 1 4 11 8.270 7.713 0.194 1 1 13 14.149 14.281 0.171 1 4 12 6.603 6.645 0.193 1 1 14 0.000 2.540 0.671 1 4 13 0.000 1.184 0.592 1 1 15 5.639 5.567 0.195 1 4 14 2.646 2.626 0.398 1 1 16 5.639 5.982 0.220 1 4 15 0.000 0.133 0.500 1 1 17 0.000 3.024 0.671 1 4 16 5.422 5.194 0.237 1 1 18 0.000 2.848 0.671 1 4 17 2.345 2.632 1.000 1 2 1 11.064 10.869 0.137 1 5 1 13.312 13.017 0.174 1 2 2 4.062 3.629 0.165 1 5 2 11.194 10.886 0.168 1 2 3 26.454 25.756 0.273 1 5 3 6.237 6.126 0.187 1 2 4 25.969 25.411 0.269 1 5 4 12.223 12.847 0.176 1 2 5 23.965 23.346 0.251 1 5 5 9.006 8.802 0.175 1 2 6 15.553 15.534 0.178 1 5 6 3.661 3.154 0.303 1 2 7 2.388 2.425 0.315 1 5 7 17.038 16.861 0.209 1 2 8 9.311 9.434 0.155 1 5 8 3.742 3.103 0.310 1 2 9 15.909 16.342 0.192 1 5 9 5.532 5.970 0.241 1 2 10 16.805 17.061 0.201 1 5 10 5.060 4.359 0.262 1 2 11 10.686 10.731 0.180 1 5 11 5.908 5.580 0.244 1 2 12 8.118 8.362 0.163 1 5 12 5.263 6.091 0.252 1 2 13 0.548 1.315 0.671 1 5 13 7.765 7.932 0.179 1 2 14 2.950 2.259 0.307 1 5 14 0.000 0.956 0.592 1 2 15 0.000 0.228 0.447 1 5 15 3.661 3.470 0.330 1 2 16 6.573 6.616 0.194 1 5 16 3.606 3.121 0.349 1 2 17 3.742 3.692 0.310 1 6 1 3.286 3.411 0.352 1 2 18 4.461 4.342 0.295 1 6 2 6.356 5.989 0.207 1 3 1 23.747 23.010 0.250 1 6 3 8.832 8.437 0.182 1 3 2 21.007 20.485 0.225 1 6 4 13.469 13.461 0.190 1 3 3 8.301 7.803 0.141 1 6 5 7.899 8.331 0.200 1 3 4 22.267 21.990 0.238 1 6 6 5.857 5.715 0.230 1 3 5 18.641 18.564 0.206 1 6 7 0.707 1.098 0.671 1 3 6 2.757 2.508 0.292 1 6 8 7.043 6.679 0.231 1 3 7 20.236 20.658 0.224 1 6 9 6.025 6.713 0.248 1 3 8 6.921 6.333 0.167 1 6 10 8.503 8.290 0.212 1 3 9 7.994 7.801 0.170 1 6 11 4.572 4.420 0.331 1 3 10 6.269 5.639 0.209 1 6 12 4.037 3.691 0.324 1 3 11 6.519 6.215 0.210 1 6 13 0.000 0.247 0.592 1 3 12 8.509 8.780 0.170 1 6 14 0.000 1.467 0.500 1 3 13 11.967 12.049 0.164 1 6 15 0.000 0.118 0.548 1 3 14 0.000 1.850 0.500 1 7 1 9.518 9.248 0.198 1 3 15 4.416 4.913 0.253 1 7 2 6.481 6.207 0.233 1 3 16 4.878 4.706 0.251 1 7 3 0.000 2.310 0.671 1 3 17 0.000 2.427 0.671 1 7 4 5.814 6.016 0.248 1 3 18 0.949 2.200 0.671 1 7 5 8.252 7.761 0.211 1 4 1 2.345 2.483 0.321 1 7 6 0.000 0.085 0.592 1 4 2 18.966 18.688 0.211 1 7 7 7.396 7.285 0.222 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 1 7 8 0.000 1.904 0.592 2 0 18 0.000 3.907 0.671 1 7 9 3.066 3.188 0.474 2 1 0 35.273 35.315 0.356 1 7 10 0.000 1.482 0.707 2 1 1 38.214 38.601 0.385 1 7 11 0.000 1.935 0.707 2 1 2 19.952 20.929 0.206 1 7 12 3.647 2.813 0.372 2 1 3 17.381 18.359 0.182 1 7 13 5.504 5.201 0.251 2 1 4 16.808 16.816 0.178 1 7 14 0.447 0.495 0.671 2 1 5 5.630 5.456 0.113 1 8 1 0.000 1.216 0.592 2 1 6 24.403 24.924 0.252 1 8 2 7.120 6.834 0.242 2 1 7 17.891 18.213 0.192 1 8 3 0.000 2.325 0.707 2 1 8 3.821 3.963 0.174 1 8 4 4.960 4.939 0.316 2 1 9 25.607 25.885 0.268 1 8 5 1.897 2.804 0.949 2 1 10 0.837 1.882 0.671 1 8 6 0.000 2.703 0.707 2 1 11 14.170 14.808 0.175 1 8 7 0.000 1.422 0.707 2 1 12 3.592 3.814 0.281 1 8 8 2.898 1.953 1.245 2 1 13 5.050 5.123 0.176 1 8 9 3.317 2.273 0.484 2 1 14 5.753 5.216 0.167 1 8 10 5.762 5.897 0.326 2 1 15 0.000 1.023 0.500 1 8 11 0.000 2.065 0.592 2 1 16 0.000 0.680 0.447 1 8 12 0.000 2.246 0.548 2 1 17 7.266 7.093 0.174 1 9 1 4.087 4.158 0.406 2 1 18 0.000 1.085 0.447 1 9 2 0.000 1.719 0.548 2 2 0 4.722 4.246 0.116 1 9 3 0.000 1.558 0.592 2 2 1 37.744 37.778 0.381 1 9 4 0.000 2.731 0.707 2 2 2 38.313 39.559 0.387 1 9 5 3.421 2.713 0.484 2 2 3 39.665 41.386 0.401 1 9 6 0.000 0.752 0.592 2 2 4 3.082 2.638 0.181 1 9 7 5.762 5.317 0.318 2 2 5 4.848 5.147 0.133 1 9 8 0.000 0.576 0.548 2 2 6 45.003 46.398 0.455 1 9 9 0.000 1.715 0.500 2 2 7 7.785 7.837 0.129 1 9 10 0.000 0.868 0.592 2 2 8 2.720 2.233 0.259 1 10 1 3.421 0.857 0.469 2 2 9 15.417 15.639 0.177 1 10 2 0.000 2.453 0.707 2 2 10 0.000 0.886 0.592 1 10 3 0.000 1.315 0.592 2 2 11 6.906 6.606 0.167 1 10 4 3.795 3.748 0.502 2 2 12 6.042 5.984 0.169 1 10 5 0.000 1.182 0.548 2 2 13 2.898 3.275 0.278 1 10 6 0.000 1.095 0.548 2 2 14 14.890 14.857 0.176 2 0 0 20.873 20.189 0.222 2 2 15 0.000 2.978 0.671 2 0 1 23.292 23.110 0.242 2 2 16 1.265 2.529 0.671 2 0 2 34.742 35.675 0.353 2 2 17 3.256 2.427 0.324 2 0 3 43.397 44.299 0.439 2 2 18 3.661 3.600 0.316 2 0 4 11.589 11.345 0.145 2 3 0 26.933 26.184 0.277 2 0 5 18.807 19.295 0.205 2 3 1 31.092 30.731 0.317 2 0 6 42.338 42.955 0.432 2 3 2 15.346 15.642 0.169 2 0 7 13.542 13.371 0.173 2 3 3 19.450 20.003 0.206 2 0 8 3.131 2.992 0.305 2 3 4 10.368 10.606 0.135 2 0 9 20.303 20.000 0.231 2 3 5 4.878 4.652 0.152 2 0 10 2.302 2.693 1.073 2 3 6 19.753 20.336 0.213 2 0 11 6.066 5.602 0.231 2 3 7 11.824 11.832 0.150 2 0 12 6.885 7.265 0.228 2 3 8 5.541 5.476 0.163 2 0 13 3.082 3.745 0.358 2 3 9 19.847 20.581 0.217 2 0 14 16.604 16.309 0.205 2 3 10 2.191 2.416 0.949 2 0 15 2.967 3.144 0.439 2 3 11 12.530 12.594 0.171 2 0 16 3.271 2.998 0.414 2 3 12 4.266 3.926 0.227 2 0 17 2.121 2.670 1.049 2 3 13 4.266 4.106 0.204 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 2 3 14 4.461 4.158 0.218 2 6 14 7.523 7.044 0.189 2 3 15 0.000 0.970 0.548 2 6 15 0.000 1.428 0.500 2 3 16 0.000 0.436 0.548 2 7 0 8.597 8.767 0.179 2 3 17 6.309 5.913 0.200 2 7 1 10.817 10.623 0.176 2 4 0 14.471 14.306 0.165 2 7 2 5.639 5.276 0.212 2 4 1 13.613 13.297 0.160 2 7 3 10.050 10.065 0.176 2 4 2 22.367 22.127 0.236 2 7 4 3.362 2.961 0.314 2 4 3 24.558 25.172 0.257 2 7 5 0.000 2.960 0.671 2 4 4 7.078 7.338 0.139 2 7 6 7.503 7.614 0.195 2 4 5 11.135 11.552 0.152 2 7 7 1.000 2.242 0.671 2 4 6 26.308 27.546 0.275 2 7 8 3.755 3.237 0.322 2 4 7 7.609 7.988 0.152 2 7 9 7.583 7.907 0.212 2 4 8 3.834 3.533 0.238 2 7 10 0.000 1.473 0.671 2 4 9 12.304 12.405 0.168 2 7 11 5.559 5.407 0.267 2 4 10 0.000 1.806 0.671 2 7 12 0.000 2.149 0.592 2 4 11 3.860 3.635 0.275 2 7 13 0.000 1.373 0.548 2 4 12 5.674 5.753 0.185 2 8 0 6.164 5.649 0.220 2 4 13 0.000 1.905 0.447 2 8 1 0.447 3.399 0.671 2 4 14 11.389 11.082 0.161 2 8 2 6.611 6.496 0.215 2 4 15 0.000 1.981 0.592 2 8 3 6.573 6.646 0.216 2 4 16 0.000 1.768 0.500 2 8 4 0.000 2.464 0.671 2 4 17 0.000 1.989 0.548 2 8 5 3.674 3.424 0.342 2 5 0 19.667 19.279 0.215 2 8 6 8.313 8.219 0.199 2 5 1 19.809 19.462 0.217 2 8 7 0.000 2.325 0.592 2 5 2 10.991 10.977 0.152 2 8 8 0.000 2.411 0.592 2 5 3 13.153 13.197 0.164 2 8 9 0.000 3.496 0.707 2 5 4 9.628 10.117 0.153 2 8 10 0.000 0.576 0.592 2 5 5 6.285 5.968 0.178 2 8 11 0.000 1.053 0.548 2 5 6 13.240 13.721 0.169 2 8 12 0.000 2.656 0.500 2 5 7 7.707 7.486 0.168 2 9 0 4.950 4.688 0.297 2 5 8 0.000 1.853 0.548 2 9 1 5.273 4.717 0.280 2 5 9 15.754 16.249 0.193 2 9 2 0.000 2.648 0.592 2 5 10 0.000 0.897 0.548 2 9 3 4.615 4.429 0.318 2 5 11 8.905 8.434 0.176 2 9 4 0.000 2.518 0.707 2 5 12 3.421 2.659 0.309 2 9 5 3.194 2.553 0.440 2 5 13 0.707 3.180 0.671 2 9 6 3.406 3.341 0.427 2 5 14 3.536 3.321 0.299 2 9 7 0.000 1.195 0.548 2 5 15 0.000 0.935 0.447 2 9 8 0.000 0.580 0.707 2 5 16 0.000 0.173 0.447 2 9 9 5.069 4.920 0.329 2 6 0 4.506 4.553 0.227 2 10 0 0.000 2.175 0.707 2 6 1 12.235 12.143 0.168 2 10 1 0.000 2.045 0.592 2 6 2 15.346 15.545 0.185 2 10 2 3.033 3.274 0.495 2 6 3 14.318 14.238 0.179 2 10 3 0.000 2.578 0.707 2 6 4 0.000 2.215 0.671 2 10 4 0.000 0.801 0.548 2 6 5 3.098 2.504 0.324 2 10 5 0.000 0.723 0.548 2 6 6 19.491 20.181 0.221 2 10 6 4.680 4.554 0.356 2 6 7 0.000 1.874 0.592 3 0 1 26.779 25.953 0.280 2 6 8 2.846 2.135 0.387 3 0 2 45.818 45.308 0.465 2 6 9 6.473 6.311 0.204 3 0 3 44.563 44.591 0.452 2 6 10 0.000 0.066 0.548 3 0 4 43.707 44.439 0.444 2 6 11 3.162 3.701 0.412 3 0 5 13.594 13.468 0.166 2 6 12 0.316 3.203 0.671 3 0 6 2.258 1.251 0.333 2 6 13 0.000 1.156 0.500 3 0 7 10.281 10.385 0.159 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 3 0 8 21.319 21.375 0.239 3 3 7 21.510 21.946 0.230 3 0 9 1.789 2.657 1.049 3 3 8 0.000 0.911 0.548 3 0 10 15.566 15.385 0.204 3 3 9 6.033 5.762 0.176 3 0 11 10.867 11.541 0.194 3 3 10 19.357 19.609 0.216 3 0 12 7.681 7.250 0.222 3 3 11 10.597 10.803 0.166 3 0 13 9.706 10.012 0.178 3 3 12 2.608 2.331 0.346 3 0 14 4.648 4.593 0.262 3 3 13 8.503 8.128 0.145 3 0 15 6.356 6.820 0.229 3 3 14 0.000 1.868 0.500 3 0 16 7.596 7.209 0.224 3 3 15 3.302 2.615 0.290 3 0 17 3.592 3.404 0.419 3 3 16 0.000 1.303 0.592 3 0 18 0.000 2.059 0.707 3 3 17 0.000 0.764 0.447 3 1 1 53.791 53.613 0.541 3 4 1 7.868 7.941 0.134 3 1 2 26.111 26.293 0.267 3 4 2 26.115 26.330 0.272 3 1 3 6.701 6.476 0.112 3 4 3 24.576 24.534 0.258 3 1 4 10.124 10.242 0.125 3 4 4 26.492 26.905 0.277 3 1 5 30.617 30.740 0.312 3 4 5 11.519 12.172 0.155 3 1 6 16.736 16.767 0.182 3 4 6 0.000 1.077 0.548 3 1 7 28.574 28.778 0.294 3 4 7 9.268 9.139 0.151 3 1 8 0.000 1.235 0.548 3 4 8 13.634 13.439 0.173 3 1 9 6.542 6.627 0.152 3 4 9 0.000 2.316 0.671 3 1 10 22.350 23.020 0.240 3 4 10 10.719 10.535 0.165 3 1 11 13.722 13.924 0.171 3 4 11 5.788 5.894 0.199 3 1 12 3.225 2.620 0.281 3 4 12 4.889 4.827 0.220 3 1 13 9.721 9.538 0.145 3 4 13 7.099 7.087 0.164 3 1 14 0.000 2.311 0.548 3 4 14 3.302 3.205 0.305 3 1 15 3.131 3.011 0.305 3 4 15 4.393 4.479 0.254 3 1 16 0.000 1.528 0.548 3 4 16 5.273 4.949 0.224 3 1 17 0.000 0.898 0.447 3 4 17 0.000 2.553 0.548 3 1 18 4.658 5.065 0.262 3 5 1 24.133 24.248 0.256 3 2 1 6.116 5.920 0.116 3 5 2 14.605 14.717 0.177 3 2 2 33.341 33.263 0.339 3 5 3 3.332 2.476 0.257 3 2 3 18.796 18.678 0.199 3 5 4 2.450 2.359 0.348 3 2 4 43.524 44.142 0.440 3 5 5 13.996 14.135 0.174 3 2 5 10.227 10.498 0.132 3 5 6 5.933 6.493 0.187 3 2 6 0.000 0.591 0.548 3 5 7 15.228 15.219 0.185 3 2 7 4.243 4.153 0.170 3 5 8 0.316 0.711 0.592 3 2 8 20.154 20.588 0.218 3 5 9 3.647 3.807 0.290 3 2 9 0.000 1.222 0.632 3 5 10 11.640 11.534 0.174 3 2 10 12.637 12.670 0.166 3 5 11 7.746 7.356 0.185 3 2 11 9.828 9.935 0.157 3 5 12 0.000 0.406 0.447 3 2 12 7.120 6.711 0.157 3 5 13 5.967 5.400 0.186 3 2 13 9.690 9.968 0.145 3 5 14 0.000 1.167 0.447 3 2 14 4.000 4.010 0.216 3 5 15 0.447 2.030 0.671 3 2 15 5.514 5.933 0.190 3 5 16 0.000 1.238 0.500 3 2 16 7.050 6.637 0.178 3 6 1 3.209 2.128 0.298 3 2 17 3.033 3.231 0.364 3 6 2 13.134 13.044 0.172 3 2 18 0.000 1.891 0.548 3 6 3 6.797 6.793 0.176 3 3 1 39.894 39.966 0.404 3 6 4 17.407 17.478 0.204 3 3 2 18.133 18.158 0.196 3 6 5 6.775 6.466 0.183 3 3 3 4.899 4.307 0.141 3 6 6 0.000 0.637 0.500 3 3 4 7.113 7.460 0.133 3 6 7 3.302 3.863 0.335 3 3 5 24.116 24.096 0.252 3 6 8 9.219 8.861 0.173 3 3 6 16.248 16.057 0.183 3 6 9 0.000 1.358 0.592 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 3 6 10 5.710 5.923 0.235 4 0 9 16.811 16.609 0.209 3 6 11 0.894 2.476 0.671 4 0 10 0.000 1.745 0.592 3 6 12 3.376 3.197 0.357 4 0 11 9.985 9.528 0.193 3 6 13 5.657 5.332 0.211 4 0 12 11.189 11.541 0.203 3 6 14 0.000 1.890 0.548 4 0 13 1.449 1.460 1.049 3 6 15 0.000 2.433 0.592 4 0 14 0.000 0.883 0.671 3 7 1 12.923 12.672 0.179 4 0 15 7.880 8.106 0.212 3 7 2 5.933 6.240 0.211 4 0 16 4.359 4.063 0.336 3 7 3 0.000 0.820 0.548 4 0 17 3.795 3.898 0.397 3 7 4 0.000 1.050 0.592 4 0 18 1.844 1.861 1.265 3 7 5 8.025 8.206 0.186 4 1 0 35.471 35.020 0.361 3 7 6 6.083 6.186 0.222 4 1 1 20.246 19.596 0.215 3 7 7 7.662 7.715 0.198 4 1 2 10.431 10.100 0.132 3 7 8 0.000 1.302 0.592 4 1 3 13.285 13.447 0.153 3 7 9 3.332 2.488 0.377 4 1 4 8.826 8.823 0.126 3 7 10 7.523 7.584 0.219 4 1 5 23.616 23.549 0.246 3 7 11 4.572 3.705 0.310 4 1 6 12.700 12.844 0.152 3 7 12 0.000 0.754 0.500 4 1 7 12.810 13.350 0.154 3 7 13 1.304 3.576 0.671 4 1 8 18.006 18.204 0.198 3 8 1 2.720 0.916 0.424 4 1 9 0.000 2.097 0.671 3 8 2 7.362 7.451 0.204 4 1 10 0.000 0.215 0.592 3 8 3 5.797 5.885 0.232 4 1 11 8.124 8.318 0.163 3 8 4 7.950 7.788 0.199 4 1 12 9.524 9.596 0.158 3 8 5 5.010 5.023 0.264 4 1 13 6.760 6.760 0.156 3 8 6 0.000 0.636 0.592 4 1 14 4.868 5.163 0.201 3 8 7 4.050 3.932 0.336 4 1 15 9.455 9.660 0.158 3 8 8 4.025 3.958 0.338 4 1 16 3.795 3.071 0.266 3 8 9 0.000 0.972 0.500 4 1 17 0.000 2.526 0.548 3 8 10 4.207 3.845 0.347 4 2 0 25.008 24.799 0.260 3 8 11 0.000 1.003 0.671 4 2 1 17.596 17.456 0.191 3 9 1 6.173 5.755 0.251 4 2 2 7.225 6.965 0.126 3 9 2 4.074 4.095 0.358 4 2 3 33.733 33.539 0.344 3 9 3 0.000 0.298 0.592 4 2 4 2.191 1.521 0.275 3 9 4 0.000 0.821 0.592 4 2 5 14.876 14.996 0.169 3 9 5 4.099 3.443 0.356 4 2 6 7.204 6.924 0.144 3 9 6 0.000 1.112 0.548 4 2 7 9.513 9.492 0.146 3 9 7 0.000 4.213 0.707 4 2 8 20.981 21.692 0.229 3 9 8 0.000 0.319 0.548 4 2 9 12.689 13.069 0.168 3 9 9 0.000 1.169 0.500 4 2 10 0.000 0.687 0.592 3 10 1 0.000 1.256 0.707 4 2 11 10.035 10.399 0.172 3 10 2 3.633 2.880 0.428 4 2 12 9.955 10.210 0.160 3 10 3 0.000 1.168 0.548 4 2 13 0.000 1.194 0.500 3 10 4 3.728 3.755 0.431 4 2 14 0.000 0.737 0.548 3 10 5 0.000 1.618 0.707 4 2 15 7.530 7.383 0.176 4 0 0 26.281 25.605 0.282 4 2 16 3.674 3.618 0.302 4 0 1 0.000 1.426 0.671 4 2 17 0.316 3.535 0.671 4 0 2 9.279 9.232 0.155 4 3 0 26.537 26.447 0.276 4 0 3 37.245 36.614 0.383 4 3 1 15.792 15.620 0.178 4 0 4 3.391 2.218 0.238 4 3 2 7.225 7.466 0.144 4 0 5 30.335 30.310 0.318 4 3 3 9.772 9.767 0.141 4 0 6 8.307 7.867 0.162 4 3 4 4.785 4.786 0.174 4 0 7 16.303 16.742 0.199 4 3 5 18.202 18.556 0.203 4 0 8 26.174 26.358 0.284 4 3 6 10.945 10.977 0.155 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 4 3 7 10.005 9.734 0.156 4 6 9 5.030 5.529 0.273 4 3 8 16.294 16.515 0.192 4 6 10 0.000 0.223 0.548 4 3 9 0.000 1.882 0.671 4 6 11 5.550 5.446 0.267 4 3 10 2.214 1.044 1.000 4 6 12 4.899 4.812 0.280 4 3 11 6.611 7.125 0.200 4 6 13 0.000 0.695 0.548 4 3 12 8.526 8.375 0.165 4 6 14 0.000 0.767 0.447 4 3 13 5.079 5.350 0.203 4 7 0 9.397 9.647 0.190 4 3 14 3.768 4.088 0.281 4 7 1 3.464 4.147 0.363 4 3 15 8.044 7.819 0.169 4 7 2 0.000 3.213 0.671 4 3 16 0.000 2.414 0.671 4 7 3 4.450 4.097 0.273 4 3 17 0.000 2.117 0.500 4 7 4 0.000 1.519 0.500 4 4 0 15.909 16.125 0.183 4 7 5 6.332 6.510 0.230 4 4 1 0.000 1.102 0.592 4 7 6 5.128 5.238 0.268 4 4 2 4.648 4.402 0.199 4 7 7 3.715 3.091 0.365 4 4 3 20.615 21.024 0.226 4 7 8 6.686 6.915 0.234 4 4 4 1.871 0.838 0.895 4 7 9 0.000 1.410 0.592 4 4 5 17.782 18.424 0.203 4 7 10 0.000 1.161 0.592 4 4 6 3.924 3.806 0.245 4 7 11 2.569 2.988 1.225 4 4 7 10.193 9.986 0.167 4 7 12 3.661 3.704 0.384 4 4 8 16.398 16.786 0.199 4 7 13 0.000 1.736 0.447 4 4 9 10.237 10.211 0.171 4 8 0 5.822 5.533 0.264 4 4 10 0.000 1.208 0.548 4 8 1 0.000 0.755 0.671 4 4 11 5.762 6.177 0.225 4 8 2 0.000 0.416 0.592 4 4 12 7.688 7.756 0.180 4 8 3 5.595 6.299 0.274 4 4 13 0.000 1.579 0.447 4 8 4 0.000 0.609 0.548 4 4 14 0.000 0.621 0.447 4 8 5 4.722 5.507 0.332 4 4 15 5.422 5.164 0.228 4 8 6 0.000 0.694 0.548 4 4 16 0.000 2.688 0.592 4 8 7 2.665 2.962 1.204 4 5 0 18.918 19.124 0.214 4 8 8 4.494 4.888 0.348 4 5 1 7.912 7.847 0.166 4 8 9 3.715 3.251 0.419 4 5 2 6.099 6.434 0.183 4 8 10 0.000 0.505 0.592 4 5 3 6.885 7.138 0.181 4 8 11 0.000 1.933 0.592 4 5 4 6.708 6.596 0.184 4 9 0 5.187 5.337 0.322 4 5 5 11.113 11.343 0.171 4 9 1 0.000 0.923 0.592 4 5 6 7.576 8.027 0.182 4 9 2 0.000 2.146 0.592 4 5 7 6.753 6.572 0.197 4 9 3 0.000 2.526 0.707 4 5 8 8.161 8.609 0.184 4 9 4 2.739 2.113 1.245 4 5 9 0.000 1.464 0.548 4 9 5 2.950 2.799 1.265 4 5 10 0.000 0.326 0.548 4 9 6 3.332 2.697 0.466 4 5 11 3.332 4.489 0.392 4 9 7 0.000 1.540 0.707 4 5 12 5.532 5.646 0.233 4 9 8 0.000 2.153 0.592 4 5 13 0.632 3.732 0.671 4 10 0 0.000 2.619 0.707 4 5 14 1.000 3.421 0.671 4 10 1 0.000 1.334 0.707 4 5 15 5.225 5.121 0.245 4 10 2 0.000 0.307 0.707 4 6 0 10.583 10.420 0.173 4 10 3 2.898 2.787 1.323 4 6 1 5.992 5.959 0.201 5 0 1 44.542 44.278 0.465 4 6 2 2.324 1.756 1.025 5 0 2 27.271 27.151 0.302 4 6 3 12.341 12.328 0.179 5 0 3 10.320 9.580 0.190 4 6 4 0.000 0.877 0.592 5 0 4 13.046 12.769 0.198 4 6 5 5.079 6.153 0.251 5 0 5 16.802 16.842 0.219 4 6 6 0.894 1.649 0.671 5 0 6 3.435 4.242 0.409 4 6 7 3.050 2.520 0.395 5 0 7 27.361 27.152 0.307 4 6 8 8.532 9.348 0.195 5 0 8 10.733 10.483 0.215 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 5 0 9 12.264 11.899 0.221 5 3 11 0.000 0.525 0.671 5 0 10 13.270 13.200 0.227 5 3 12 8.087 7.859 0.185 5 0 11 16.193 16.380 0.246 5 3 13 4.743 4.527 0.237 5 0 12 0.000 2.231 0.707 5 3 14 4.336 4.439 0.269 5 0 13 6.641 6.228 0.235 5 3 15 0.000 2.138 0.592 5 0 14 2.811 2.883 1.204 5 3 16 7.369 6.875 0.210 5 0 15 4.301 3.255 0.363 5 4 1 28.000 27.896 0.298 5 0 16 0.775 1.708 0.707 5 4 2 17.499 17.369 0.207 5 0 17 2.450 2.051 1.323 5 4 3 5.630 5.501 0.220 5 1 1 14.533 14.310 0.182 5 4 4 8.916 8.927 0.181 5 1 2 29.848 29.529 0.312 5 4 5 11.841 11.473 0.180 5 1 3 7.197 7.373 0.163 5 4 6 3.302 2.703 0.365 5 1 4 54.951 54.664 0.556 5 4 7 18.371 18.113 0.221 5 1 5 19.649 19.569 0.219 5 4 8 7.239 7.130 0.206 5 1 6 5.967 6.064 0.186 5 4 9 7.106 7.357 0.223 5 1 7 8.597 8.898 0.164 5 4 10 9.165 8.696 0.207 5 1 8 25.006 25.114 0.271 5 4 11 10.913 10.725 0.202 5 1 9 3.017 3.217 0.366 5 4 12 0.000 1.258 0.592 5 1 10 8.444 8.099 0.186 5 4 13 4.572 4.563 0.266 5 1 11 0.000 1.201 0.592 5 4 14 0.000 1.795 0.592 5 1 12 10.464 9.972 0.185 5 4 15 0.000 2.385 0.592 5 1 13 5.477 5.045 0.191 5 4 16 0.000 1.274 0.548 5 1 14 6.156 5.783 0.197 5 5 1 9.889 9.886 0.181 5 1 15 3.178 2.772 0.348 5 5 2 14.584 14.215 0.196 5 1 16 8.764 8.403 0.187 5 5 3 3.661 2.982 0.343 5 1 17 0.000 1.776 0.592 5 5 4 26.636 26.910 0.292 5 2 1 46.425 46.475 0.474 5 5 5 12.017 11.879 0.192 5 2 2 32.167 31.962 0.335 5 5 6 3.782 3.193 0.333 5 2 3 21.052 20.564 0.232 5 5 7 5.899 5.590 0.253 5 2 4 8.832 8.543 0.157 5 5 8 12.137 11.662 0.198 5 2 5 11.773 11.456 0.164 5 5 9 0.000 1.714 0.592 5 2 6 0.000 0.518 0.671 5 5 10 4.858 4.506 0.302 5 2 7 21.131 21.059 0.237 5 5 11 0.000 0.378 0.592 5 2 8 6.261 6.815 0.202 5 5 12 6.775 6.280 0.225 5 2 9 13.483 13.684 0.190 5 5 13 3.178 3.342 0.395 5 2 10 11.688 11.648 0.187 5 5 14 0.949 2.936 0.671 5 2 11 14.910 15.190 0.205 5 5 15 0.000 1.647 0.671 5 2 12 0.000 1.126 0.592 5 6 1 18.968 18.934 0.229 5 2 13 6.878 6.234 0.181 5 6 2 12.377 12.440 0.200 5 2 14 2.302 2.745 0.348 5 6 3 7.430 7.383 0.221 5 2 15 3.688 2.769 0.314 5 6 4 4.550 4.014 0.311 5 2 16 0.000 1.655 0.548 5 6 5 5.857 5.481 0.263 5 2 17 0.000 1.777 0.592 5 6 6 0.000 0.789 0.592 5 3 1 11.849 11.472 0.167 5 6 7 9.455 9.630 0.213 5 3 2 21.354 21.339 0.239 5 6 8 3.911 2.805 0.360 5 3 3 6.878 6.678 0.174 5 6 9 6.489 6.404 0.270 5 3 4 41.705 41.721 0.428 5 6 10 6.426 5.496 0.280 5 3 5 15.317 15.324 0.191 5 6 11 6.856 6.987 0.300 5 3 6 1.581 2.393 0.837 5 6 12 0.000 0.167 0.548 5 3 7 9.317 8.746 0.177 5 6 13 4.099 3.571 0.320 5 3 8 20.642 20.159 0.237 5 6 14 0.000 1.336 0.592 5 3 9 0.000 1.875 0.671 5 7 1 5.099 4.756 0.289 5 3 10 7.701 7.274 0.203 5 7 2 6.723 6.842 0.255 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 5 7 3 3.240 2.468 0.449 6 1 9 12.280 12.033 0.185 5 7 4 13.711 13.592 0.214 6 1 10 5.000 5.081 0.265 5 7 5 5.958 5.671 0.283 6 1 11 3.661 3.811 0.384 5 7 6 0.000 0.683 0.592 6 1 12 4.658 4.794 0.283 5 7 7 5.254 4.362 0.318 6 1 13 6.066 5.616 0.191 5 7 8 7.804 6.994 0.250 6 1 14 10.266 10.328 0.171 5 7 9 0.000 0.272 0.671 6 1 15 0.000 1.310 0.548 5 7 10 3.376 3.564 0.519 6 1 16 0.000 0.550 0.500 5 7 11 0.000 0.993 0.548 6 2 0 6.442 5.767 0.205 5 7 12 2.683 2.892 1.245 6 2 1 12.833 13.078 0.182 5 8 1 8.037 8.300 0.250 6 2 2 9.680 9.675 0.174 5 8 2 5.630 5.032 0.307 6 2 3 6.489 6.463 0.196 5 8 3 0.000 1.020 0.707 6 2 4 0.000 0.959 0.671 5 8 4 3.950 3.130 0.420 6 2 5 5.727 5.354 0.200 5 8 5 3.768 4.114 0.479 6 2 6 10.339 9.995 0.170 5 8 6 0.000 0.732 0.592 6 2 7 10.397 10.358 0.182 5 8 7 6.380 6.025 0.312 6 2 8 6.580 6.292 0.215 5 8 8 0.000 2.366 0.707 6 2 9 12.837 13.099 0.190 5 8 9 0.707 1.959 0.707 6 2 10 3.924 4.137 0.334 5 8 10 2.720 2.598 1.397 6 2 11 10.334 10.847 0.198 5 9 1 0.000 2.837 0.707 6 2 12 2.470 1.711 1.049 5 9 2 4.336 3.777 0.429 6 2 13 0.000 1.653 0.592 5 9 3 0.000 0.552 0.592 6 2 14 6.099 5.898 0.214 5 9 4 6.906 6.504 0.291 6 2 15 2.258 2.558 1.073 5 9 5 3.795 3.071 0.489 6 2 16 0.000 1.578 0.548 5 9 6 0.000 0.584 0.548 6 3 0 3.066 3.211 0.360 5 9 7 0.000 1.619 0.707 6 3 1 14.474 14.443 0.191 6 0 0 20.902 20.257 0.262 6 3 2 10.991 10.603 0.179 6 0 1 6.812 6.551 0.259 6 3 3 4.336 4.129 0.257 6 0 2 13.971 14.329 0.221 6 3 4 4.604 4.438 0.254 6 0 3 7.014 7.053 0.245 6 3 5 2.388 1.252 1.000 6 0 4 7.253 6.925 0.226 6 3 6 13.229 13.393 0.187 6 0 5 9.675 9.807 0.214 6 3 7 7.266 7.343 0.199 6 0 6 16.097 16.096 0.228 6 3 8 6.950 7.172 0.206 6 0 7 7.944 7.946 0.246 6 3 9 10.821 10.367 0.191 6 0 8 6.301 6.405 0.285 6 3 10 1.732 3.052 0.922 6 0 9 13.236 13.631 0.234 6 3 11 2.846 3.220 1.162 6 0 10 3.536 2.821 0.468 6 3 12 4.243 4.374 0.298 6 0 11 10.950 10.811 0.245 6 3 13 4.980 4.699 0.236 6 0 12 3.715 2.694 0.472 6 3 14 8.396 8.432 0.187 6 0 13 1.923 1.344 1.204 6 3 15 0.000 1.153 0.500 6 0 14 6.519 6.302 0.269 6 3 16 0.000 0.467 0.500 6 0 15 0.000 2.694 0.592 6 4 0 9.670 9.741 0.178 6 0 16 0.000 1.522 0.592 6 4 1 5.496 5.455 0.225 6 1 0 6.885 6.955 0.194 6 4 2 9.767 9.689 0.182 6 1 1 19.769 19.934 0.228 6 4 3 7.211 6.976 0.194 6 1 2 13.008 12.764 0.179 6 4 4 3.302 2.947 0.365 6 1 3 6.708 7.028 0.191 6 4 5 7.925 7.707 0.188 6 1 4 6.301 6.115 0.186 6 4 6 12.182 11.725 0.188 6 1 5 2.846 2.895 0.352 6 4 7 5.030 4.236 0.273 6 1 6 14.453 14.718 0.186 6 4 8 4.243 3.776 0.298 6 1 7 8.006 8.052 0.181 6 4 9 10.257 9.929 0.195 6 1 8 7.134 7.412 0.196 6 4 10 0.000 0.921 0.592 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 6 4 11 7.470 7.706 0.240 6 8 7 0.000 0.560 0.592 6 4 12 0.000 1.242 0.671 6 8 8 0.000 0.924 0.592 6 4 13 0.000 0.656 0.548 6 8 9 4.050 3.724 0.495 6 4 14 4.858 4.128 0.262 6 9 0 0.000 2.130 0.592 6 4 15 0.000 2.211 0.671 6 9 1 2.074 2.262 1.304 6 5 0 0.000 2.246 0.671 6 9 2 0.000 2.760 0.707 6 5 1 10.208 10.072 0.187 6 9 3 0.000 1.268 0.592 6 5 2 8.933 8.498 0.190 6 9 4 0.000 0.620 0.592 6 5 3 5.050 4.320 0.272 6 9 5 0.000 0.456 0.548 6 5 4 0.000 0.995 0.592 6 9 6 3.886 3.458 0.567 6 5 5 0.548 1.935 0.707 7 0 1 23.979 23.717 0.294 6 5 6 10.507 10.064 0.193 7 0 2 16.019 15.729 0.239 6 5 7 3.782 3.441 0.346 7 0 3 14.605 14.610 0.233 6 5 8 4.472 4.678 0.316 7 0 4 10.354 10.758 0.236 6 5 9 5.404 5.352 0.292 7 0 5 31.669 31.698 0.352 6 5 10 2.569 2.410 1.225 7 0 6 2.530 0.966 1.225 6 5 11 2.302 2.031 1.265 7 0 7 18.764 18.525 0.255 6 5 12 3.987 3.705 0.353 7 0 8 5.148 5.184 0.363 6 5 13 0.000 2.443 0.592 7 0 9 2.345 1.839 1.304 6 5 14 6.285 6.061 0.239 7 0 10 3.987 3.573 0.466 6 6 0 0.000 0.720 0.671 7 0 11 1.342 0.971 1.360 6 6 1 6.618 6.480 0.229 7 0 12 0.000 2.526 0.707 6 6 2 4.087 4.303 0.333 7 0 13 11.571 11.301 0.215 6 6 3 5.710 5.524 0.260 7 0 14 0.000 1.600 0.707 6 6 4 0.000 1.003 0.548 7 0 15 5.559 4.963 0.329 6 6 5 2.983 3.587 0.487 7 0 16 0.000 2.272 0.707 6 6 6 5.060 4.819 0.310 7 1 1 4.405 4.737 0.298 6 6 7 4.301 3.706 0.363 7 1 2 36.224 35.988 0.379 6 6 8 2.450 1.780 1.225 7 1 3 6.753 6.750 0.204 6 6 9 6.671 6.900 0.278 7 1 4 13.590 13.267 0.187 6 6 10 0.000 1.411 0.707 7 1 5 13.465 13.210 0.187 6 6 11 5.559 5.683 0.337 7 1 6 7.629 7.379 0.199 6 6 12 0.000 0.269 0.447 7 1 7 0.000 2.644 0.671 6 6 13 0.000 0.770 0.500 7 1 8 9.445 9.498 0.194 6 7 0 2.683 2.956 1.204 7 1 9 6.253 6.165 0.233 6 7 1 3.873 4.249 0.389 7 1 10 19.126 18.854 0.233 6 7 2 5.339 4.697 0.286 7 1 11 0.000 2.405 0.707 6 7 3 0.000 1.206 0.592 7 1 12 0.000 0.705 0.671 6 7 4 0.000 0.558 0.592 7 1 13 0.000 1.435 0.548 6 7 5 0.000 0.273 0.671 7 1 14 0.000 2.552 0.671 6 7 6 6.716 6.541 0.283 7 1 15 0.000 0.294 0.592 6 7 7 0.000 2.568 0.707 7 1 16 2.549 2.874 1.140 6 7 8 0.000 3.794 0.707 7 2 1 21.737 21.882 0.249 6 7 9 3.937 3.930 0.459 7 2 2 5.630 5.664 0.238 6 7 10 0.000 0.327 0.548 7 2 3 11.207 10.907 0.185 6 7 11 0.000 1.188 0.592 7 2 4 3.795 3.467 0.319 6 8 0 0.000 1.400 0.707 7 2 5 25.739 25.734 0.282 6 8 1 3.209 2.375 0.515 7 2 6 3.834 2.888 0.302 6 8 2 3.162 2.933 0.523 7 2 7 17.496 17.617 0.215 6 8 3 3.536 3.754 0.496 7 2 8 0.000 0.809 0.548 6 8 4 0.000 0.204 0.548 7 2 9 0.000 0.680 0.548 6 8 5 0.000 3.279 0.707 7 2 10 3.592 2.670 0.378 6 8 6 0.000 3.925 0.707 7 2 11 0.548 1.662 0.707 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 7 2 12 0.000 2.909 0.671 7 6 8 0.000 0.675 0.592 7 2 13 10.649 10.217 0.177 7 6 9 0.548 0.469 0.707 7 2 14 1.897 1.614 0.975 7 6 10 2.950 1.191 1.285 7 2 15 4.483 4.353 0.293 7 6 11 0.000 1.376 0.707 7 3 1 4.868 4.570 0.271 7 6 12 0.000 1.394 0.707 7 3 2 29.153 29.707 0.315 7 7 1 2.627 1.475 1.184 7 3 3 4.980 4.742 0.266 7 7 2 10.607 10.945 0.221 7 3 4 11.247 11.203 0.188 7 7 3 0.000 1.348 0.707 7 3 5 11.485 11.428 0.187 7 7 4 5.187 5.084 0.332 7 3 6 6.450 6.149 0.226 7 7 5 1.000 3.705 0.707 7 3 7 0.000 1.090 0.592 7 7 6 0.000 2.462 0.707 7 3 8 8.093 8.485 0.208 7 7 7 0.000 0.192 0.592 7 3 9 5.348 5.041 0.258 7 7 8 4.207 3.724 0.430 7 3 10 15.694 15.443 0.215 7 7 9 2.258 1.524 1.323 7 3 11 2.646 2.638 1.225 7 7 10 6.535 6.140 0.328 7 3 12 0.000 0.612 0.500 7 8 1 5.394 5.310 0.338 7 3 13 0.000 1.265 0.500 7 8 2 2.530 2.943 1.323 7 3 14 0.000 2.077 0.548 7 8 3 0.000 2.577 0.592 7 3 15 0.000 0.426 0.447 7 8 4 2.967 1.352 1.323 7 4 1 16.186 15.933 0.209 7 8 5 6.173 6.196 0.330 7 4 2 11.005 10.909 0.193 7 8 6 0.000 0.283 0.592 7 4 3 8.871 9.163 0.201 7 8 7 4.561 4.560 0.441 7 4 4 5.532 5.652 0.241 7 8 8 0.000 0.718 0.707 7 4 5 20.620 20.684 0.242 7 9 1 0.000 0.104 0.548 7 4 6 0.000 0.617 0.671 7 9 2 4.615 4.845 0.436 7 4 7 13.012 12.798 0.201 7 9 3 0.000 0.939 0.500 7 4 8 0.707 2.646 0.707 8 0 0 13.050 13.325 0.248 7 4 9 0.000 1.005 0.671 8 0 1 4.690 3.783 0.429 7 4 10 3.478 3.017 0.433 8 0 2 3.606 3.163 0.514 7 4 11 0.000 0.935 0.592 8 0 3 25.346 25.642 0.307 7 4 12 0.000 1.688 0.592 8 0 4 4.701 5.045 0.417 7 4 13 8.056 7.821 0.197 8 0 5 16.897 16.815 0.254 7 4 14 0.000 0.559 0.500 8 0 6 2.898 2.565 1.304 7 5 1 0.000 1.672 0.592 8 0 7 11.018 11.415 0.244 7 5 2 18.499 18.875 0.228 8 0 8 3.131 3.215 1.379 7 5 3 4.347 3.837 0.314 8 0 9 8.479 8.100 0.279 7 5 4 8.701 8.569 0.203 8 0 10 3.899 4.200 0.527 7 5 5 5.736 5.528 0.259 8 0 11 8.198 7.637 0.316 7 5 6 4.382 3.987 0.311 8 0 12 0.000 0.798 0.707 7 5 7 0.000 2.044 0.592 8 0 13 3.619 3.204 0.471 7 5 8 5.301 5.529 0.297 8 0 14 3.950 4.453 0.457 7 5 9 0.000 2.676 0.592 8 0 15 6.782 6.348 0.310 7 5 10 10.941 10.892 0.221 8 1 0 34.476 35.007 0.366 7 5 11 0.000 1.000 0.592 8 1 1 0.632 1.796 0.671 7 5 12 0.000 0.648 0.548 8 1 2 9.219 9.022 0.201 7 5 13 0.000 0.582 0.592 8 1 3 12.837 12.790 0.199 7 6 1 10.349 10.409 0.198 8 1 4 10.445 10.401 0.193 7 6 2 3.317 3.258 0.423 8 1 5 3.834 4.181 0.341 7 6 3 4.669 4.353 0.314 8 1 6 13.509 13.611 0.198 7 6 4 0.000 0.252 0.592 8 1 7 13.914 14.087 0.200 7 6 5 11.454 11.583 0.216 8 1 8 17.658 17.343 0.223 7 6 6 0.000 0.897 0.671 8 1 9 3.131 2.003 0.400 7 6 7 8.775 8.417 0.228 8 1 10 2.646 3.453 1.184 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 8 1 11 0.000 2.959 0.707 8 5 4 5.413 4.743 0.282 8 1 12 11.278 11.026 0.203 8 5 5 2.408 1.339 1.118 8 1 13 0.000 0.647 0.447 8 5 6 7.477 7.165 0.233 8 1 14 3.376 3.285 0.357 8 5 7 6.496 6.760 0.270 8 1 15 2.388 2.639 1.000 8 5 8 9.747 9.508 0.222 8 2 0 19.010 19.607 0.234 8 5 9 0.000 2.147 0.707 8 2 1 1.732 2.427 0.949 8 5 10 0.000 1.456 0.592 8 2 2 5.822 6.064 0.264 8 5 11 3.178 1.437 0.520 8 2 3 20.864 20.924 0.245 8 5 12 6.504 6.102 0.262 8 2 4 8.491 8.118 0.201 8 6 0 7.765 7.484 0.232 8 2 5 17.143 16.868 0.220 8 6 1 0.000 1.609 0.592 8 2 6 6.678 6.521 0.227 8 6 2 2.967 2.558 0.473 8 2 7 9.209 9.127 0.201 8 6 3 9.597 9.751 0.215 8 2 8 3.435 3.590 0.380 8 6 4 3.755 3.191 0.428 8 2 9 8.905 8.872 0.211 8 6 5 7.880 7.525 0.242 8 2 10 2.646 2.642 1.204 8 6 6 3.347 2.908 0.479 8 2 11 7.120 6.781 0.249 8 6 7 4.266 3.971 0.401 8 2 12 0.000 1.452 0.548 8 6 8 0.000 1.519 0.548 8 2 13 0.000 2.548 0.671 8 6 9 3.937 4.543 0.459 8 2 14 2.757 4.026 0.364 8 6 10 0.000 1.105 0.707 8 3 0 28.203 28.515 0.309 8 6 11 3.975 3.405 0.467 8 3 1 0.548 2.015 0.671 8 7 0 10.826 10.242 0.218 8 3 2 6.841 6.996 0.237 8 7 1 0.000 1.182 0.592 8 3 3 8.497 8.586 0.212 8 7 2 0.894 2.733 0.707 8 3 4 8.955 8.611 0.205 8 7 3 2.569 1.619 1.265 8 3 5 4.254 3.753 0.320 8 7 4 3.834 3.114 0.458 8 3 6 11.036 10.922 0.197 8 7 5 0.000 1.175 0.707 8 3 7 10.315 10.292 0.203 8 7 6 4.000 4.250 0.464 8 3 8 13.583 13.611 0.206 8 7 7 2.950 2.790 1.342 8 3 9 2.549 1.217 1.118 8 7 8 5.586 4.989 0.345 8 3 10 3.194 2.742 0.471 8 7 9 0.000 0.475 0.548 8 3 11 0.000 2.518 0.592 8 8 0 0.000 1.832 0.707 8 3 12 9.209 8.596 0.201 8 8 1 0.000 1.205 0.592 8 3 13 0.000 0.491 0.548 8 8 2 0.000 0.604 0.707 8 3 14 3.271 2.841 0.399 8 8 3 5.357 5.269 0.359 8 4 0 8.695 8.212 0.204 8 8 4 0.000 0.752 0.548 8 4 1 0.000 2.645 0.707 8 8 5 3.847 3.717 0.495 8 4 2 0.000 1.939 0.671 8 8 6 0.000 0.359 0.592 8 4 3 16.894 16.502 0.223 9 0 1 12.606 12.851 0.269 8 4 4 3.391 3.174 0.400 9 0 2 8.420 8.177 0.297 8 4 5 10.941 11.173 0.201 9 0 3 6.387 5.995 0.335 8 4 6 0.000 1.362 0.592 9 0 4 15.502 15.702 0.263 8 4 7 7.497 7.095 0.226 9 0 5 1.517 1.554 1.360 8 4 8 0.000 1.822 0.707 9 0 6 0.000 2.551 0.707 8 4 9 5.983 5.716 0.282 9 0 7 8.978 9.120 0.282 8 4 10 3.391 2.958 0.458 9 0 8 6.768 6.579 0.339 8 4 11 5.244 5.518 0.338 9 0 9 7.937 7.729 0.313 8 4 12 0.000 0.451 0.592 9 0 10 2.490 0.846 1.414 8 4 13 0.000 2.139 0.671 9 0 11 7.280 7.427 0.358 8 5 0 16.906 16.979 0.221 9 0 12 5.148 4.489 0.488 8 5 1 2.470 1.465 1.140 9 0 13 4.382 4.580 0.424 8 5 2 4.754 4.901 0.309 9 0 14 0.000 0.964 0.592 8 5 3 5.762 5.599 0.275 9 1 1 17.604 17.780 0.230 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 9 1 2 3.082 3.270 0.472 9 5 3 3.768 3.886 0.413 9 1 3 7.855 8.228 0.230 9 5 4 8.485 8.431 0.240 9 1 4 13.255 13.319 0.204 9 5 5 0.000 1.911 0.707 9 1 5 5.718 5.532 0.269 9 5 6 0.000 1.546 0.707 9 1 6 0.000 1.793 0.592 9 5 7 4.690 4.368 0.344 9 1 7 8.689 8.127 0.209 9 5 8 3.886 3.241 0.426 9 1 8 4.472 4.398 0.316 9 5 9 2.324 2.222 1.285 9 1 9 4.278 3.714 0.342 9 5 10 3.131 2.804 1.304 9 1 10 2.967 2.969 1.225 9 5 11 4.037 3.714 0.472 9 1 11 6.834 7.393 0.279 9 6 1 4.837 4.983 0.334 9 1 12 6.993 6.376 0.246 9 6 2 0.000 1.339 0.707 9 1 13 0.000 1.260 0.500 9 6 3 0.000 0.727 0.592 9 1 14 0.000 1.594 0.500 9 6 4 7.403 7.203 0.261 9 2 1 9.257 9.384 0.220 9 6 5 3.606 1.196 0.431 9 2 2 3.194 3.407 0.455 9 6 6 0.000 0.887 0.592 9 2 3 0.949 2.322 0.671 9 6 7 5.450 5.205 0.335 9 2 4 17.347 17.435 0.226 9 6 8 4.743 3.245 0.361 9 2 5 2.168 1.166 1.162 9 6 9 3.860 2.940 0.468 9 2 6 2.864 2.536 1.184 9 7 1 3.950 4.329 0.432 9 2 7 10.502 10.545 0.205 9 7 2 0.000 1.654 0.707 9 2 8 7.162 7.521 0.248 9 7 3 0.000 1.870 0.707 9 2 9 6.760 6.541 0.253 9 7 4 5.282 5.107 0.345 9 2 10 0.000 0.637 0.707 9 7 5 0.000 1.402 0.707 9 2 11 6.943 7.270 0.275 9 7 6 0.000 0.402 0.592 9 2 12 4.858 4.005 0.302 9 7 7 0.000 1.806 0.592 9 2 13 0.000 3.863 0.592 9 8 1 3.821 3.170 0.473 9 3 1 13.319 13.656 0.212 9 8 2 0.000 1.557 0.592 9 3 2 0.000 1.447 0.671 10 0 0 15.624 16.096 0.276 9 3 3 6.189 6.356 0.274 10 0 1 16.056 16.223 0.276 9 3 4 11.415 11.478 0.209 10 0 2 0.000 0.842 0.707 9 3 5 4.290 4.354 0.341 10 0 3 13.312 13.299 0.278 9 3 6 0.000 1.030 0.548 10 0 4 4.037 3.960 0.534 9 3 7 6.025 5.767 0.272 10 0 5 2.214 1.239 1.397 9 3 8 3.564 4.096 0.436 10 0 6 0.000 2.061 0.707 9 3 9 3.225 3.276 0.482 10 0 7 2.490 2.323 1.432 9 3 10 2.302 2.552 1.265 10 0 8 8.367 8.498 0.322 9 3 11 5.958 5.416 0.300 10 0 9 8.614 8.672 0.325 9 3 12 5.559 5.337 0.284 10 0 10 0.000 1.601 0.707 9 3 13 0.000 1.216 0.548 10 0 11 5.477 4.895 0.469 9 4 1 8.883 8.757 0.221 10 0 12 3.578 4.268 1.613 9 4 2 5.020 5.052 0.313 10 1 0 12.235 12.177 0.214 9 4 3 3.782 3.557 0.398 10 1 1 0.000 1.175 0.707 9 4 4 9.864 9.758 0.212 10 1 2 13.138 13.356 0.216 9 4 5 0.707 1.297 0.707 10 1 3 9.539 9.384 0.221 9 4 6 0.000 1.531 0.707 10 1 4 6.434 6.911 0.272 9 4 7 6.075 6.450 0.286 10 1 5 8.000 7.985 0.233 9 4 8 4.159 4.045 0.387 10 1 6 17.796 18.097 0.234 9 4 9 5.394 5.446 0.320 10 1 7 4.796 5.095 0.337 9 4 10 0.000 0.736 0.592 10 1 8 2.470 1.313 1.225 9 4 11 4.889 4.814 0.371 10 1 9 0.000 2.299 0.707 9 4 12 0.447 2.906 0.707 10 1 10 0.000 1.703 0.592 9 5 1 7.701 8.253 0.240 10 1 11 3.768 3.361 0.453 9 5 2 0.000 1.091 0.707 10 1 12 3.755 3.318 0.428 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 10 2 0 12.157 12.497 0.221 10 6 7 0.000 0.261 0.707 10 2 1 11.331 11.773 0.213 10 7 0 4.848 4.563 0.385 10 2 2 0.000 2.235 0.707 10 7 1 0.000 0.222 0.592 10 2 3 11.287 11.386 0.214 10 7 2 4.848 4.069 0.385 10 2 4 3.000 3.434 1.245 10 7 3 3.406 3.374 0.559 10 2 5 4.099 3.824 0.380 10 7 4 0.000 2.458 0.707 10 2 6 4.025 3.560 0.387 11 0 1 5.020 4.528 0.441 10 2 7 0.000 1.155 0.707 11 0 2 4.472 5.161 0.539 10 2 8 6.753 6.552 0.268 11 0 3 4.266 3.929 0.553 10 2 9 9.110 9.131 0.243 11 0 4 3.435 3.301 1.517 10 2 10 0.000 1.430 0.707 11 0 5 6.008 6.488 0.453 10 2 11 4.219 3.886 0.429 11 0 6 6.380 6.412 0.412 10 2 12 3.873 3.474 0.389 11 0 7 4.461 4.983 0.562 10 3 0 10.672 10.799 0.216 11 0 8 0.000 1.177 0.707 10 3 1 0.000 1.058 0.592 11 0 9 0.000 0.904 0.592 10 3 2 11.127 10.923 0.219 11 0 10 7.772 7.761 0.369 10 3 3 8.301 7.956 0.238 11 0 11 0.000 0.612 0.707 10 3 4 6.489 6.204 0.270 11 1 1 0.000 2.262 0.592 10 3 5 6.091 6.547 0.286 11 1 2 4.990 4.698 0.344 10 3 6 14.710 14.830 0.225 11 1 3 7.169 7.601 0.268 10 3 7 4.472 4.108 0.372 11 1 4 0.000 0.999 0.592 10 3 8 0.000 0.970 0.707 11 1 5 3.082 3.976 1.323 10 3 9 0.000 1.852 0.707 11 1 6 4.025 4.829 0.449 10 3 10 0.000 1.206 0.592 11 1 7 3.450 3.164 0.480 10 3 11 3.000 3.079 1.342 11 1 8 0.000 0.723 0.592 10 4 0 11.131 10.935 0.219 11 1 9 0.000 0.339 0.707 10 4 1 10.793 11.101 0.231 11 1 10 5.404 6.092 0.365 10 4 2 0.000 0.929 0.592 11 1 11 0.000 2.708 0.707 10 4 3 9.747 9.958 0.236 11 2 1 0.000 2.427 0.592 10 4 4 3.050 2.710 1.285 11 2 2 4.701 5.031 0.386 10 4 5 0.000 1.421 0.592 11 2 3 6.245 6.233 0.295 10 4 6 0.000 1.818 0.707 11 2 4 0.000 1.801 0.707 10 4 7 0.000 1.051 0.707 11 2 5 5.941 6.269 0.325 10 4 8 6.132 5.966 0.300 11 2 6 4.733 4.579 0.383 10 4 9 6.841 6.559 0.293 11 2 7 6.489 5.774 0.292 10 4 10 2.214 0.942 1.304 11 2 8 0.000 0.917 0.592 10 5 0 6.481 6.749 0.285 11 2 9 0.000 0.273 0.707 10 5 1 3.240 0.304 0.479 11 2 10 6.008 6.461 0.346 10 5 2 7.120 7.309 0.276 11 3 1 0.000 1.446 0.671 10 5 3 5.779 5.512 0.325 11 3 2 4.604 4.429 0.394 10 5 4 2.074 3.388 1.285 11 3 3 6.348 6.366 0.306 10 5 5 5.348 4.601 0.332 11 3 4 0.000 1.047 0.548 10 5 6 10.602 10.004 0.233 11 3 5 3.162 3.702 1.323 10 5 7 0.000 2.731 0.707 11 3 6 0.000 3.406 0.707 10 5 8 0.000 1.500 0.592 11 3 7 3.592 2.989 0.475 10 5 9 2.191 1.804 1.323 11 3 8 0.000 0.701 0.548 10 6 0 6.269 5.741 0.294 11 3 9 0.000 0.426 0.592 10 6 1 5.908 5.579 0.310 11 3 10 4.960 4.845 0.386 10 6 2 0.000 1.372 0.707 11 4 1 0.000 2.954 0.707 10 6 3 6.535 6.354 0.291 11 4 2 3.701 4.298 0.501 10 6 4 0.000 1.431 0.592 11 4 3 0.000 2.515 0.707 10 6 5 3.098 2.413 1.323 11 4 4 0.000 1.364 0.548 10 6 6 0.000 2.111 0.592 11 4 5 3.782 4.082 0.477 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 11 4 6 4.347 4.074 0.439 12 2 7 4.370 4.764 0.448 11 4 7 3.847 3.274 0.470 12 2 8 3.225 1.954 1.360 11 4 8 0.000 0.427 0.707 12 3 0 8.234 8.119 0.274 11 5 1 0.000 0.804 0.707 12 3 1 6.921 7.486 0.311 11 5 2 3.050 2.946 1.342 12 3 2 0.000 0.586 0.548 11 5 3 4.012 3.754 0.463 12 3 3 9.854 9.957 0.253 11 5 4 0.000 1.023 0.592 12 3 4 2.828 2.625 1.342 11 5 5 3.507 3.049 0.529 12 3 5 4.359 3.877 0.449 11 5 6 0.000 2.675 0.707 12 3 6 0.000 0.437 0.592 11 5 7 0.000 2.582 0.707 12 3 7 0.000 1.157 0.707 11 6 1 0.000 1.307 0.707 12 4 0 6.504 7.019 0.322 11 6 2 3.464 2.941 0.521 12 4 1 0.000 1.215 0.548 11 6 3 0.000 2.648 0.707 12 4 2 5.848 5.455 0.355 11 6 4 0.000 0.569 0.592 12 4 3 0.000 3.241 0.707 12 0 0 10.070 10.274 0.338 12 4 4 2.366 2.966 1.379 12 0 1 2.049 2.043 1.565 12 4 5 0.000 2.739 0.707 12 0 2 8.989 8.092 0.351 12 4 6 7.842 7.377 0.285 12 0 3 5.413 4.790 0.493 12 5 0 5.701 5.130 0.364 12 0 4 4.701 4.323 0.576 12 5 1 5.504 5.248 0.377 12 0 5 5.339 4.129 0.481 12 5 2 0.000 0.444 0.707 12 0 6 11.082 10.849 0.335 13 0 1 4.416 5.220 0.658 12 0 7 4.960 4.227 0.527 13 0 2 0.000 1.101 0.707 12 0 8 0.000 2.851 0.707 13 0 3 4.159 2.823 0.638 12 0 9 0.000 0.428 0.707 13 0 4 10.109 9.840 0.365 12 1 0 10.339 10.331 0.241 13 0 5 2.828 1.893 1.674 12 1 1 9.445 9.793 0.251 13 0 6 0.000 0.751 0.592 12 1 2 0.000 0.733 0.592 13 1 1 6.164 5.773 0.338 12 1 3 12.313 12.663 0.234 13 1 2 0.000 2.570 0.707 12 1 4 3.450 3.263 0.523 13 1 3 0.000 2.541 0.707 12 1 5 0.707 4.622 0.707 13 1 4 4.637 4.501 0.444 12 1 6 0.000 0.617 0.500 13 1 5 0.000 0.758 0.548 12 1 7 1.844 1.703 1.360 13 1 6 0.000 1.134 0.592 12 1 8 5.292 5.183 0.391 13 2 1 4.868 4.346 0.403 12 1 9 7.855 7.704 0.285 13 2 2 3.000 1.798 1.360 12 2 0 10.090 10.003 0.254 13 2 3 0.000 1.504 0.707 12 2 1 3.782 3.534 0.477 13 2 4 8.752 8.517 0.277 12 2 2 7.655 7.499 0.285 13 2 5 0.000 2.443 0.707 12 2 3 3.362 4.296 0.536 13 3 1 4.827 4.716 0.448 12 2 4 5.187 4.931 0.389 13 3 2 0.000 2.213 0.707 12 2 5 5.050 5.098 0.389 13 3 3 1.449 1.812 1.396 12 2 6 9.407 9.651 0.257 END ----- Refinement with harmonic temperature parameters. Bagautdin et al.: Disorder in CsHgCl4 by the MEM BEGIN ----- Refinement of anharmonic temperature tensors up to 4th order H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 0 0 2 20.194 20.026 0.216 0 5 15 8.075 7.964 0.255 0 0 4 56.935 56.124 0.579 0 6 0 34.001 33.511 0.370 0 0 6 33.912 33.559 0.364 0 6 2 9.985 9.790 0.224 0 0 8 42.244 42.484 0.450 0 6 4 11.550 11.198 0.223 0 0 10 12.900 13.198 0.252 0 6 6 15.773 15.803 0.245 0 0 12 25.906 25.658 0.333 0 6 8 14.057 14.198 0.247 0 0 14 4.000 3.826 0.439 0 6 10 6.411 5.491 0.311 0 0 16 4.313 4.371 0.477 0 6 12 9.844 9.210 0.244 0 0 18 4.347 4.363 0.565 0 6 14 0.000 2.143 0.592 0 1 1 10.644 10.841 0.128 0 7 1 3.950 4.350 0.470 0 1 3 77.052 74.452 0.774 0 7 3 20.062 20.152 0.269 0 1 5 46.092 45.720 0.469 0 7 5 10.208 10.237 0.261 0 1 7 35.872 35.501 0.373 0 7 7 10.402 10.061 0.257 0 1 9 17.286 17.378 0.216 0 7 9 4.775 5.070 0.463 0 1 11 14.321 14.572 0.213 0 7 11 5.613 5.035 0.414 0 1 13 8.735 8.511 0.188 0 7 13 0.000 2.280 0.707 0 1 15 13.675 13.761 0.206 0 8 0 19.220 19.117 0.278 0 1 17 5.666 5.505 0.297 0 8 2 3.821 3.373 0.525 0 2 0 93.027 94.300 0.933 0 8 4 7.197 7.010 0.314 0 2 2 30.214 29.676 0.314 0 8 6 4.254 5.158 0.507 0 2 4 33.036 33.165 0.343 0 8 8 8.319 7.851 0.318 0 2 6 41.356 41.257 0.426 0 8 10 2.569 1.331 1.500 0 2 8 36.462 36.614 0.383 0 8 12 6.611 5.791 0.362 0 2 10 14.474 14.186 0.210 0 9 1 0.000 1.699 0.707 0 2 12 22.841 22.461 0.264 0 9 3 8.161 7.723 0.329 0 2 14 2.915 3.243 0.447 0 9 5 6.648 6.004 0.389 0 2 16 3.578 3.948 0.421 0 9 7 3.619 3.448 1.533 0 2 18 4.278 3.866 0.411 0 9 9 4.050 4.287 0.643 0 3 1 9.659 9.681 0.162 0 10 0 6.395 6.296 0.442 0 3 3 61.888 60.761 0.627 0 10 2 2.646 2.386 1.566 0 3 5 32.596 32.269 0.344 0 10 4 0.000 2.150 0.707 0 3 7 30.101 29.914 0.324 0 10 6 0.000 3.767 0.707 0 3 9 12.724 12.570 0.208 1 0 1 4.680 4.512 0.117 0 3 11 12.198 12.033 0.225 1 0 2 27.221 26.674 0.279 0 3 13 7.106 6.778 0.209 1 0 3 17.936 17.569 0.194 0 3 15 11.700 11.682 0.207 1 0 4 9.439 9.556 0.146 0 3 17 4.765 4.707 0.370 1 0 5 26.599 26.324 0.282 0 4 0 80.449 79.896 0.812 1 0 6 14.304 14.353 0.182 0 4 2 10.550 10.683 0.185 1 0 7 6.834 6.928 0.182 0 4 4 29.977 29.745 0.326 1 0 8 3.376 3.183 0.313 0 4 6 18.826 18.391 0.235 1 0 9 16.826 16.750 0.219 0 4 8 26.176 26.301 0.298 1 0 10 19.486 19.471 0.244 0 4 10 7.436 7.319 0.253 1 0 11 12.542 12.257 0.216 0 4 12 17.547 17.121 0.233 1 0 12 9.333 9.755 0.244 0 4 14 3.178 2.836 0.457 1 0 13 0.000 2.041 0.671 0 4 16 3.782 2.869 0.425 1 0 14 0.000 2.379 0.671 0 5 1 5.983 5.551 0.242 1 0 15 0.000 0.200 0.592 0 5 3 33.526 33.522 0.361 1 0 16 7.113 7.178 0.243 0 5 5 23.255 23.296 0.276 1 0 17 4.878 4.190 0.352 0 5 7 16.811 16.708 0.237 1 0 18 4.336 4.892 0.417 0 5 9 12.365 12.365 0.237 1 1 1 27.659 27.477 0.281 0 5 11 7.057 7.676 0.299 1 1 2 24.860 24.381 0.254 0 5 13 3.225 3.355 0.482 1 1 3 12.145 12.066 0.138 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 1 1 4 33.076 32.615 0.336 1 4 3 10.363 10.474 0.152 1 1 5 19.814 19.873 0.210 1 4 4 10.881 10.686 0.158 1 1 6 5.630 5.426 0.137 1 4 5 14.612 14.243 0.181 1 1 7 28.990 28.890 0.301 1 4 6 8.538 8.605 0.164 1 1 8 8.361 8.441 0.146 1 4 7 3.715 3.718 0.258 1 1 9 9.492 9.545 0.158 1 4 8 3.478 3.782 0.304 1 1 10 7.675 7.543 0.168 1 4 9 9.413 9.363 0.176 1 1 11 9.055 8.969 0.174 1 4 10 14.560 14.708 0.196 1 1 12 11.296 11.081 0.181 1 4 11 8.270 8.101 0.194 1 1 13 14.149 13.894 0.171 1 4 12 6.603 6.370 0.193 1 1 14 0.000 2.625 0.671 1 4 13 0.000 1.228 0.592 1 1 15 5.639 5.573 0.195 1 4 14 2.646 2.607 0.398 1 1 16 5.639 5.859 0.220 1 4 15 0.000 0.367 0.500 1 1 17 0.000 2.593 0.671 1 4 16 5.422 5.317 0.237 1 1 18 0.000 3.010 0.671 1 4 17 2.345 2.635 1.000 1 2 1 11.064 10.946 0.137 1 5 1 13.312 13.200 0.174 1 2 2 4.062 3.654 0.165 1 5 2 11.194 10.961 0.168 1 2 3 26.454 25.736 0.273 1 5 3 6.237 6.188 0.187 1 2 4 25.969 25.685 0.269 1 5 4 12.223 12.416 0.176 1 2 5 23.965 23.373 0.251 1 5 5 9.006 9.020 0.175 1 2 6 15.553 15.433 0.178 1 5 6 3.661 3.658 0.303 1 2 7 2.388 2.264 0.315 1 5 7 17.038 16.957 0.209 1 2 8 9.311 9.256 0.155 1 5 8 3.742 3.522 0.310 1 2 9 15.909 15.845 0.192 1 5 9 5.532 5.483 0.241 1 2 10 16.805 16.860 0.201 1 5 10 5.060 4.670 0.262 1 2 11 10.686 10.683 0.180 1 5 11 5.908 5.707 0.244 1 2 12 8.118 8.030 0.163 1 5 12 5.263 5.584 0.252 1 2 13 0.548 1.516 0.671 1 5 13 7.765 7.745 0.179 1 2 14 2.950 2.342 0.307 1 5 14 0.000 1.080 0.592 1 2 15 0.000 0.229 0.447 1 5 15 3.661 3.403 0.330 1 2 16 6.573 6.537 0.194 1 5 16 3.606 3.180 0.349 1 2 17 3.742 3.677 0.310 1 6 1 3.286 3.287 0.352 1 2 18 4.461 4.453 0.295 1 6 2 6.356 6.107 0.207 1 3 1 23.747 23.059 0.250 1 6 3 8.832 8.673 0.182 1 3 2 21.007 20.321 0.225 1 6 4 13.469 13.329 0.190 1 3 3 8.301 8.026 0.141 1 6 5 7.899 7.903 0.200 1 3 4 22.267 22.002 0.238 1 6 6 5.857 5.623 0.230 1 3 5 18.641 18.628 0.206 1 6 7 0.707 0.692 0.671 1 3 6 2.757 2.858 0.292 1 6 8 7.043 6.880 0.231 1 3 7 20.236 20.243 0.224 1 6 9 6.025 6.267 0.248 1 3 8 6.921 6.828 0.167 1 6 10 8.503 8.245 0.212 1 3 9 7.994 7.673 0.170 1 6 11 4.572 4.707 0.331 1 3 10 6.269 5.787 0.209 1 6 12 4.037 3.400 0.324 1 3 11 6.519 6.071 0.210 1 6 13 0.000 0.262 0.592 1 3 12 8.509 8.247 0.170 1 6 14 0.000 1.640 0.500 1 3 13 11.967 11.756 0.164 1 6 15 0.000 0.389 0.548 1 3 14 0.000 2.051 0.500 1 7 1 9.518 9.373 0.198 1 3 15 4.416 4.897 0.253 1 7 2 6.481 6.322 0.233 1 3 16 4.878 4.694 0.251 1 7 3 0.000 2.096 0.671 1 3 17 0.000 2.103 0.671 1 7 4 5.814 5.697 0.248 1 3 18 0.949 2.464 0.671 1 7 5 8.252 7.969 0.211 1 4 1 2.345 2.296 0.321 1 7 6 0.000 0.312 0.592 1 4 2 18.966 18.995 0.211 1 7 7 7.396 7.159 0.222 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 1 7 8 0.000 2.254 0.592 2 0 18 0.000 3.555 0.671 1 7 9 3.066 2.847 0.474 2 1 0 35.273 35.391 0.356 1 7 10 0.000 1.795 0.707 2 1 1 38.214 38.847 0.385 1 7 11 0.000 2.100 0.707 2 1 2 19.952 20.481 0.206 1 7 12 3.647 2.457 0.372 2 1 3 17.381 18.260 0.182 1 7 13 5.504 5.203 0.251 2 1 4 16.808 17.404 0.178 1 7 14 0.447 0.436 0.671 2 1 5 5.630 5.506 0.113 1 8 1 0.000 0.993 0.592 2 1 6 24.403 24.637 0.252 1 8 2 7.120 7.168 0.242 2 1 7 17.891 18.019 0.192 1 8 3 0.000 2.369 0.707 2 1 8 3.821 3.861 0.174 1 8 4 4.960 4.994 0.316 2 1 9 25.607 25.672 0.268 1 8 5 1.897 2.724 0.949 2 1 10 0.837 1.453 0.671 1 8 6 0.000 2.279 0.707 2 1 11 14.170 14.315 0.175 1 8 7 0.000 1.059 0.707 2 1 12 3.592 3.835 0.281 1 8 8 2.898 2.302 1.245 2 1 13 5.050 5.010 0.176 1 8 9 3.317 2.207 0.484 2 1 14 5.753 5.670 0.167 1 8 10 5.762 5.786 0.326 2 1 15 0.000 1.062 0.500 1 8 11 0.000 2.123 0.592 2 1 16 0.000 0.768 0.447 1 8 12 0.000 1.964 0.548 2 1 17 7.266 7.268 0.174 1 9 1 4.087 4.060 0.406 2 1 18 0.000 1.344 0.447 1 9 2 0.000 1.591 0.548 2 2 0 4.722 4.311 0.116 1 9 3 0.000 1.520 0.592 2 2 1 37.744 37.955 0.381 1 9 4 0.000 2.425 0.707 2 2 2 38.313 40.012 0.387 1 9 5 3.421 2.964 0.484 2 2 3 39.665 41.527 0.401 1 9 6 0.000 0.719 0.592 2 2 4 3.082 2.638 0.181 1 9 7 5.762 5.111 0.318 2 2 5 4.848 4.855 0.133 1 9 8 0.000 0.733 0.548 2 2 6 45.003 46.252 0.455 1 9 9 0.000 1.429 0.500 2 2 7 7.785 7.926 0.129 1 9 10 0.000 0.914 0.592 2 2 8 2.720 2.228 0.259 1 10 1 3.421 0.794 0.469 2 2 9 15.417 15.505 0.177 1 10 2 0.000 2.475 0.707 2 2 10 0.000 1.150 0.592 1 10 3 0.000 1.288 0.592 2 2 11 6.906 6.816 0.167 1 10 4 3.795 3.635 0.502 2 2 12 6.042 5.886 0.169 1 10 5 0.000 1.008 0.548 2 2 13 2.898 2.811 0.278 1 10 6 0.000 0.947 0.548 2 2 14 14.890 14.743 0.176 2 0 0 20.873 20.558 0.222 2 2 15 0.000 2.830 0.671 2 0 1 23.292 23.457 0.242 2 2 16 1.265 2.331 0.671 2 0 2 34.742 35.589 0.353 2 2 17 3.256 2.658 0.324 2 0 3 43.397 44.650 0.439 2 2 18 3.661 3.256 0.316 2 0 4 11.589 11.472 0.145 2 3 0 26.933 26.610 0.277 2 0 5 18.807 19.039 0.205 2 3 1 31.092 30.670 0.317 2 0 6 42.338 42.891 0.432 2 3 2 15.346 15.589 0.169 2 0 7 13.542 13.529 0.173 2 3 3 19.450 20.087 0.206 2 0 8 3.131 2.844 0.305 2 3 4 10.368 10.750 0.135 2 0 9 20.303 20.238 0.231 2 3 5 4.878 4.629 0.152 2 0 10 2.302 2.604 1.073 2 3 6 19.753 20.429 0.213 2 0 11 6.066 6.112 0.231 2 3 7 11.824 12.149 0.150 2 0 12 6.885 6.939 0.228 2 3 8 5.541 5.721 0.163 2 0 13 3.082 3.630 0.358 2 3 9 19.847 20.040 0.217 2 0 14 16.604 16.253 0.205 2 3 10 2.191 2.094 0.949 2 0 15 2.967 3.069 0.439 2 3 11 12.530 12.611 0.171 2 0 16 3.271 2.794 0.414 2 3 12 4.266 3.931 0.227 2 0 17 2.121 2.788 1.049 2 3 13 4.266 3.944 0.204 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 2 3 14 4.461 4.618 0.218 2 6 14 7.523 7.198 0.189 2 3 15 0.000 0.881 0.548 2 6 15 0.000 1.332 0.500 2 3 16 0.000 0.493 0.548 2 7 0 8.597 8.428 0.179 2 3 17 6.309 6.120 0.200 2 7 1 10.817 10.630 0.176 2 4 0 14.471 14.412 0.165 2 7 2 5.639 5.420 0.212 2 4 1 13.613 13.491 0.160 2 7 3 10.050 10.282 0.176 2 4 2 22.367 22.318 0.236 2 7 4 3.362 2.849 0.314 2 4 3 24.558 25.010 0.257 2 7 5 0.000 2.880 0.671 2 4 4 7.078 6.952 0.139 2 7 6 7.503 7.724 0.195 2 4 5 11.135 11.563 0.152 2 7 7 1.000 2.111 0.671 2 4 6 26.308 27.354 0.275 2 7 8 3.755 3.218 0.322 2 4 7 7.609 7.604 0.152 2 7 9 7.583 7.795 0.212 2 4 8 3.834 3.723 0.238 2 7 10 0.000 1.319 0.671 2 4 9 12.304 12.439 0.168 2 7 11 5.559 5.553 0.267 2 4 10 0.000 2.084 0.671 2 7 12 0.000 2.133 0.592 2 4 11 3.860 3.918 0.275 2 7 13 0.000 1.559 0.548 2 4 12 5.674 5.358 0.185 2 8 0 6.164 5.872 0.220 2 4 13 0.000 1.718 0.447 2 8 1 0.447 3.349 0.671 2 4 14 11.389 11.299 0.161 2 8 2 6.611 6.359 0.215 2 4 15 0.000 1.856 0.592 2 8 3 6.573 6.352 0.216 2 4 16 0.000 1.529 0.500 2 8 4 0.000 2.543 0.671 2 4 17 0.000 2.088 0.548 2 8 5 3.674 3.349 0.342 2 5 0 19.667 19.193 0.215 2 8 6 8.313 8.290 0.199 2 5 1 19.809 19.453 0.217 2 8 7 0.000 1.999 0.592 2 5 2 10.991 11.012 0.152 2 8 8 0.000 2.319 0.592 2 5 3 13.153 13.339 0.164 2 8 9 0.000 3.503 0.707 2 5 4 9.628 10.030 0.153 2 8 10 0.000 0.340 0.592 2 5 5 6.285 6.191 0.178 2 8 11 0.000 1.196 0.548 2 5 6 13.240 13.584 0.169 2 8 12 0.000 2.584 0.500 2 5 7 7.707 7.701 0.168 2 9 0 4.950 4.703 0.297 2 5 8 0.000 1.980 0.548 2 9 1 5.273 4.548 0.280 2 5 9 15.754 16.122 0.193 2 9 2 0.000 2.569 0.592 2 5 10 0.000 0.369 0.548 2 9 3 4.615 4.547 0.318 2 5 11 8.905 8.570 0.176 2 9 4 0.000 2.486 0.707 2 5 12 3.421 2.712 0.309 2 9 5 3.194 2.391 0.440 2 5 13 0.707 3.199 0.671 2 9 6 3.406 3.290 0.427 2 5 14 3.536 3.685 0.299 2 9 7 0.000 0.979 0.548 2 5 15 0.000 0.916 0.447 2 9 8 0.000 0.660 0.707 2 5 16 0.000 0.215 0.447 2 9 9 5.069 4.816 0.329 2 6 0 4.506 4.655 0.227 2 10 0 0.000 2.188 0.707 2 6 1 12.235 12.282 0.168 2 10 1 0.000 2.060 0.592 2 6 2 15.346 15.503 0.185 2 10 2 3.033 3.102 0.495 2 6 3 14.318 14.422 0.179 2 10 3 0.000 2.474 0.707 2 6 4 0.000 1.947 0.671 2 10 4 0.000 0.813 0.548 2 6 5 3.098 2.499 0.324 2 10 5 0.000 0.692 0.548 2 6 6 19.491 20.154 0.221 2 10 6 4.680 4.495 0.356 2 6 7 0.000 1.788 0.592 3 0 1 26.779 25.891 0.280 2 6 8 2.846 2.295 0.387 3 0 2 45.818 45.549 0.465 2 6 9 6.473 6.348 0.204 3 0 3 44.563 44.743 0.452 2 6 10 0.000 0.146 0.548 3 0 4 43.707 44.056 0.444 2 6 11 3.162 3.802 0.412 3 0 5 13.594 13.634 0.166 2 6 12 0.316 3.012 0.671 3 0 6 2.258 1.504 0.333 2 6 13 0.000 1.069 0.500 3 0 7 10.281 10.171 0.159 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 3 0 8 21.319 21.331 0.239 3 3 7 21.510 21.864 0.230 3 0 9 1.789 2.833 1.049 3 3 8 0.000 1.011 0.548 3 0 10 15.566 15.553 0.204 3 3 9 6.033 5.839 0.176 3 0 11 10.867 11.025 0.194 3 3 10 19.357 19.405 0.216 3 0 12 7.681 7.767 0.222 3 3 11 10.597 10.942 0.166 3 0 13 9.706 9.887 0.178 3 3 12 2.608 2.649 0.346 3 0 14 4.648 4.472 0.262 3 3 13 8.503 8.359 0.145 3 0 15 6.356 6.268 0.229 3 3 14 0.000 1.743 0.500 3 0 16 7.596 7.510 0.224 3 3 15 3.302 3.015 0.290 3 0 17 3.592 3.686 0.419 3 3 16 0.000 1.007 0.592 3 0 18 0.000 2.191 0.707 3 3 17 0.000 0.576 0.447 3 1 1 53.791 53.577 0.541 3 4 1 7.868 7.968 0.134 3 1 2 26.111 26.077 0.267 3 4 2 26.115 26.433 0.272 3 1 3 6.701 6.649 0.112 3 4 3 24.576 24.864 0.258 3 1 4 10.124 10.087 0.125 3 4 4 26.492 26.747 0.277 3 1 5 30.617 30.898 0.312 3 4 5 11.519 11.671 0.155 3 1 6 16.736 16.753 0.182 3 4 6 0.000 0.674 0.548 3 1 7 28.574 28.872 0.294 3 4 7 9.268 9.351 0.151 3 1 8 0.000 1.033 0.548 3 4 8 13.634 13.821 0.173 3 1 9 6.542 6.890 0.152 3 4 9 0.000 2.217 0.671 3 1 10 22.350 22.645 0.240 3 4 10 10.719 10.656 0.165 3 1 11 13.722 13.701 0.171 3 4 11 5.788 5.931 0.199 3 1 12 3.225 3.190 0.281 3 4 12 4.889 4.947 0.220 3 1 13 9.721 9.775 0.145 3 4 13 7.099 6.989 0.164 3 1 14 0.000 2.194 0.548 3 4 14 3.302 3.449 0.305 3 1 15 3.131 3.569 0.305 3 4 15 4.393 4.481 0.254 3 1 16 0.000 1.179 0.548 3 4 16 5.273 5.259 0.224 3 1 17 0.000 0.584 0.447 3 4 17 0.000 2.758 0.548 3 1 18 4.658 5.283 0.262 3 5 1 24.133 24.144 0.256 3 2 1 6.116 6.071 0.116 3 5 2 14.605 14.727 0.177 3 2 2 33.341 33.445 0.339 3 5 3 3.332 2.955 0.257 3 2 3 18.796 19.026 0.199 3 5 4 2.450 2.253 0.348 3 2 4 43.524 44.087 0.440 3 5 5 13.996 14.191 0.174 3 2 5 10.227 10.391 0.132 3 5 6 5.933 6.442 0.187 3 2 6 0.000 0.714 0.548 3 5 7 15.228 15.332 0.185 3 2 7 4.243 3.894 0.170 3 5 8 0.316 0.923 0.592 3 2 8 20.154 20.591 0.218 3 5 9 3.647 3.736 0.290 3 2 9 0.000 0.968 0.632 3 5 10 11.640 11.402 0.174 3 2 10 12.637 12.899 0.166 3 5 11 7.746 7.735 0.185 3 2 11 9.828 10.056 0.157 3 5 12 0.000 0.384 0.447 3 2 12 7.120 7.015 0.157 3 5 13 5.967 5.603 0.186 3 2 13 9.690 9.710 0.145 3 5 14 0.000 1.155 0.447 3 2 14 4.000 4.094 0.216 3 5 15 0.447 2.200 0.671 3 2 15 5.514 5.871 0.190 3 5 16 0.000 0.961 0.500 3 2 16 7.050 6.846 0.178 3 6 1 3.209 2.414 0.298 3 2 17 3.033 3.515 0.364 3 6 2 13.134 13.111 0.172 3 2 18 0.000 2.014 0.548 3 6 3 6.797 6.871 0.176 3 3 1 39.894 40.039 0.404 3 6 4 17.407 17.599 0.204 3 3 2 18.133 18.147 0.196 3 6 5 6.775 6.609 0.183 3 3 3 4.899 4.813 0.141 3 6 6 0.000 0.334 0.500 3 3 4 7.113 7.196 0.133 3 6 7 3.302 4.036 0.335 3 3 5 24.116 24.514 0.252 3 6 8 9.219 9.355 0.173 3 3 6 16.248 16.454 0.183 3 6 9 0.000 1.169 0.592 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 3 6 10 5.710 5.989 0.235 4 0 9 16.811 16.666 0.209 3 6 11 0.894 2.472 0.671 4 0 10 0.000 1.669 0.592 3 6 12 3.376 3.137 0.357 4 0 11 9.985 9.700 0.193 3 6 13 5.657 5.203 0.211 4 0 12 11.189 11.065 0.203 3 6 14 0.000 2.178 0.548 4 0 13 1.449 1.390 1.049 3 6 15 0.000 2.602 0.592 4 0 14 0.000 0.859 0.671 3 7 1 12.923 12.650 0.179 4 0 15 7.880 7.996 0.212 3 7 2 5.933 6.160 0.211 4 0 16 4.359 4.511 0.336 3 7 3 0.000 1.119 0.548 4 0 17 3.795 3.829 0.397 3 7 4 0.000 0.883 0.592 4 0 18 1.844 1.891 1.265 3 7 5 8.025 8.324 0.186 4 1 0 35.471 35.119 0.361 3 7 6 6.083 5.893 0.222 4 1 1 20.246 20.069 0.215 3 7 7 7.662 7.774 0.198 4 1 2 10.431 10.371 0.132 3 7 8 0.000 1.238 0.592 4 1 3 13.285 13.163 0.153 3 7 9 3.332 2.301 0.377 4 1 4 8.826 8.811 0.126 3 7 10 7.523 7.476 0.219 4 1 5 23.616 23.633 0.246 3 7 11 4.572 3.999 0.310 4 1 6 12.700 12.608 0.152 3 7 12 0.000 0.800 0.500 4 1 7 12.810 12.995 0.154 3 7 13 1.304 3.654 0.671 4 1 8 18.006 17.971 0.198 3 8 1 2.720 0.917 0.424 4 1 9 0.000 1.828 0.671 3 8 2 7.362 7.455 0.204 4 1 10 0.000 0.404 0.592 3 8 3 5.797 5.743 0.232 4 1 11 8.124 8.200 0.163 3 8 4 7.950 7.862 0.199 4 1 12 9.524 9.405 0.158 3 8 5 5.010 4.788 0.264 4 1 13 6.760 6.759 0.156 3 8 6 0.000 0.313 0.592 4 1 14 4.868 5.205 0.201 3 8 7 4.050 4.064 0.336 4 1 15 9.455 9.564 0.158 3 8 8 4.025 4.143 0.338 4 1 16 3.795 3.226 0.266 3 8 9 0.000 1.035 0.500 4 1 17 0.000 2.391 0.548 3 8 10 4.207 3.829 0.347 4 2 0 25.008 24.788 0.260 3 8 11 0.000 0.889 0.671 4 2 1 17.596 17.471 0.191 3 9 1 6.173 5.799 0.251 4 2 2 7.225 6.856 0.126 3 9 2 4.074 4.249 0.358 4 2 3 33.733 33.599 0.344 3 9 3 0.000 0.512 0.592 4 2 4 2.191 1.475 0.275 3 9 4 0.000 0.818 0.592 4 2 5 14.876 14.923 0.169 3 9 5 4.099 3.482 0.356 4 2 6 7.204 7.072 0.144 3 9 6 0.000 0.902 0.548 4 2 7 9.513 9.646 0.146 3 9 7 0.000 4.223 0.707 4 2 8 20.981 21.282 0.229 3 9 8 0.000 0.334 0.548 4 2 9 12.689 12.848 0.168 3 9 9 0.000 1.202 0.500 4 2 10 0.000 0.684 0.592 3 10 1 0.000 1.331 0.707 4 2 11 10.035 10.186 0.172 3 10 2 3.633 2.850 0.428 4 2 12 9.955 9.896 0.160 3 10 3 0.000 0.967 0.548 4 2 13 0.000 1.422 0.500 3 10 4 3.728 3.805 0.431 4 2 14 0.000 0.741 0.548 3 10 5 0.000 1.622 0.707 4 2 15 7.530 7.385 0.176 4 0 0 26.281 25.861 0.282 4 2 16 3.674 4.012 0.302 4 0 1 0.000 1.469 0.671 4 2 17 0.316 3.595 0.671 4 0 2 9.279 9.288 0.155 4 3 0 26.537 26.489 0.276 4 0 3 37.245 36.905 0.383 4 3 1 15.792 15.548 0.178 4 0 4 3.391 2.896 0.238 4 3 2 7.225 7.217 0.144 4 0 5 30.335 30.569 0.318 4 3 3 9.772 10.001 0.141 4 0 6 8.307 8.040 0.162 4 3 4 4.785 4.821 0.174 4 0 7 16.303 16.347 0.199 4 3 5 18.202 18.356 0.203 4 0 8 26.174 26.398 0.284 4 3 6 10.945 10.878 0.155 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 4 3 7 10.005 10.125 0.156 4 6 9 5.030 5.198 0.273 4 3 8 16.294 16.383 0.192 4 6 10 0.000 0.550 0.548 4 3 9 0.000 1.923 0.671 4 6 11 5.550 5.248 0.267 4 3 10 2.214 1.395 1.000 4 6 12 4.899 5.064 0.280 4 3 11 6.611 6.666 0.200 4 6 13 0.000 0.678 0.548 4 3 12 8.526 8.421 0.165 4 6 14 0.000 0.611 0.447 4 3 13 5.079 5.101 0.203 4 7 0 9.397 9.253 0.190 4 3 14 3.768 4.062 0.281 4 7 1 3.464 3.986 0.363 4 3 15 8.044 7.833 0.169 4 7 2 0.000 2.868 0.671 4 3 16 0.000 2.422 0.671 4 7 3 4.450 4.111 0.273 4 3 17 0.000 2.021 0.500 4 7 4 0.000 1.544 0.500 4 4 0 15.909 16.118 0.183 4 7 5 6.332 6.364 0.230 4 4 1 0.000 1.086 0.592 4 7 6 5.128 4.932 0.268 4 4 2 4.648 4.564 0.199 4 7 7 3.715 3.621 0.365 4 4 3 20.615 20.612 0.226 4 7 8 6.686 6.773 0.234 4 4 4 1.871 0.744 0.895 4 7 9 0.000 1.643 0.592 4 4 5 17.782 18.099 0.203 4 7 10 0.000 1.438 0.592 4 4 6 3.924 3.879 0.245 4 7 11 2.569 2.442 1.225 4 4 7 10.193 10.314 0.167 4 7 12 3.661 3.819 0.384 4 4 8 16.398 16.408 0.199 4 7 13 0.000 1.639 0.447 4 4 9 10.237 10.148 0.171 4 8 0 5.822 5.441 0.264 4 4 10 0.000 1.465 0.548 4 8 1 0.000 0.531 0.671 4 4 11 5.762 5.971 0.225 4 8 2 0.000 0.412 0.592 4 4 12 7.688 7.851 0.180 4 8 3 5.595 5.892 0.274 4 4 13 0.000 1.421 0.447 4 8 4 0.000 0.912 0.548 4 4 14 0.000 0.614 0.447 4 8 5 4.722 5.287 0.332 4 4 15 5.422 5.279 0.228 4 8 6 0.000 0.733 0.548 4 4 16 0.000 2.751 0.592 4 8 7 2.665 3.038 1.204 4 5 0 18.918 18.942 0.214 4 8 8 4.494 4.515 0.348 4 5 1 7.912 7.637 0.166 4 8 9 3.715 3.131 0.419 4 5 2 6.099 5.919 0.183 4 8 10 0.000 0.476 0.592 4 5 3 6.885 7.079 0.181 4 8 11 0.000 1.861 0.592 4 5 4 6.708 6.841 0.184 4 9 0 5.187 5.355 0.322 4 5 5 11.113 11.028 0.171 4 9 1 0.000 0.580 0.592 4 5 6 7.576 7.603 0.182 4 9 2 0.000 1.816 0.592 4 5 7 6.753 7.033 0.197 4 9 3 0.000 2.575 0.707 4 5 8 8.161 8.261 0.184 4 9 4 2.739 2.140 1.245 4 5 9 0.000 1.660 0.548 4 9 5 2.950 2.596 1.265 4 5 10 0.000 0.141 0.548 4 9 6 3.332 2.476 0.466 4 5 11 3.332 3.950 0.392 4 9 7 0.000 1.641 0.707 4 5 12 5.532 5.777 0.233 4 9 8 0.000 2.135 0.592 4 5 13 0.632 3.437 0.671 4 10 0 0.000 2.594 0.707 4 5 14 1.000 3.304 0.671 4 10 1 0.000 1.236 0.707 4 5 15 5.225 5.240 0.245 4 10 2 0.000 0.373 0.707 4 6 0 10.583 10.490 0.173 4 10 3 2.898 2.653 1.323 4 6 1 5.992 5.578 0.201 5 0 1 44.542 44.223 0.465 4 6 2 2.324 1.671 1.025 5 0 2 27.271 27.247 0.302 4 6 3 12.341 12.118 0.179 5 0 3 10.320 9.996 0.190 4 6 4 0.000 1.339 0.592 5 0 4 13.046 12.819 0.198 4 6 5 5.079 5.720 0.251 5 0 5 16.802 16.607 0.219 4 6 6 0.894 1.495 0.671 5 0 6 3.435 4.321 0.409 4 6 7 3.050 3.015 0.395 5 0 7 27.361 27.197 0.307 4 6 8 8.532 8.883 0.195 5 0 8 10.733 10.497 0.215 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 5 0 9 12.264 12.440 0.221 5 3 11 0.000 0.589 0.671 5 0 10 13.270 13.381 0.227 5 3 12 8.087 8.123 0.185 5 0 11 16.193 16.195 0.246 5 3 13 4.743 4.814 0.237 5 0 12 0.000 2.008 0.707 5 3 14 4.336 4.363 0.269 5 0 13 6.641 6.580 0.235 5 3 15 0.000 2.621 0.592 5 0 14 2.811 2.696 1.204 5 3 16 7.369 7.190 0.210 5 0 15 4.301 3.697 0.363 5 4 1 28.000 28.082 0.298 5 0 16 0.775 1.653 0.707 5 4 2 17.499 17.565 0.207 5 0 17 2.450 2.144 1.323 5 4 3 5.630 5.891 0.220 5 1 1 14.533 14.463 0.182 5 4 4 8.916 8.902 0.181 5 1 2 29.848 29.705 0.312 5 4 5 11.841 11.812 0.180 5 1 3 7.197 7.064 0.163 5 4 6 3.302 3.279 0.365 5 1 4 54.951 54.676 0.556 5 4 7 18.371 18.192 0.221 5 1 5 19.649 19.446 0.219 5 4 8 7.239 6.846 0.206 5 1 6 5.967 6.280 0.186 5 4 9 7.106 7.315 0.223 5 1 7 8.597 8.697 0.164 5 4 10 9.165 8.951 0.207 5 1 8 25.006 24.871 0.271 5 4 11 10.913 11.000 0.202 5 1 9 3.017 2.861 0.366 5 4 12 0.000 1.075 0.592 5 1 10 8.444 8.466 0.186 5 4 13 4.572 4.864 0.266 5 1 11 0.000 1.648 0.592 5 4 14 0.000 1.548 0.592 5 1 12 10.464 10.584 0.185 5 4 15 0.000 2.353 0.592 5 1 13 5.477 5.260 0.191 5 4 16 0.000 1.224 0.548 5 1 14 6.156 5.590 0.197 5 5 1 9.889 10.066 0.181 5 1 15 3.178 3.232 0.348 5 5 2 14.584 14.472 0.196 5 1 16 8.764 8.682 0.187 5 5 3 3.661 3.323 0.343 5 1 17 0.000 1.681 0.592 5 5 4 26.636 26.790 0.292 5 2 1 46.425 46.477 0.474 5 5 5 12.017 11.831 0.192 5 2 2 32.167 32.089 0.335 5 5 6 3.782 3.417 0.333 5 2 3 21.052 20.882 0.232 5 5 7 5.899 5.698 0.253 5 2 4 8.832 8.697 0.157 5 5 8 12.137 11.942 0.198 5 2 5 11.773 11.638 0.164 5 5 9 0.000 1.202 0.592 5 2 6 0.000 0.467 0.671 5 5 10 4.858 4.524 0.302 5 2 7 21.131 21.058 0.237 5 5 11 0.000 0.587 0.592 5 2 8 6.261 6.513 0.202 5 5 12 6.775 6.315 0.225 5 2 9 13.483 13.756 0.190 5 5 13 3.178 3.728 0.395 5 2 10 11.688 11.604 0.187 5 5 14 0.949 2.826 0.671 5 2 11 14.910 14.909 0.205 5 5 15 0.000 1.945 0.671 5 2 12 0.000 0.877 0.592 5 6 1 18.968 18.965 0.229 5 2 13 6.878 6.547 0.181 5 6 2 12.377 12.909 0.200 5 2 14 2.302 2.325 0.348 5 6 3 7.430 7.486 0.221 5 2 15 3.688 3.240 0.314 5 6 4 4.550 4.175 0.311 5 2 16 0.000 1.607 0.548 5 6 5 5.857 5.991 0.263 5 2 17 0.000 1.745 0.592 5 6 6 0.000 1.000 0.592 5 3 1 11.849 11.823 0.167 5 6 7 9.455 9.355 0.213 5 3 2 21.354 21.497 0.239 5 6 8 3.911 2.833 0.360 5 3 3 6.878 6.867 0.174 5 6 9 6.489 6.360 0.270 5 3 4 41.705 41.643 0.428 5 6 10 6.426 5.746 0.280 5 3 5 15.317 15.266 0.191 5 6 11 6.856 7.090 0.300 5 3 6 1.581 2.401 0.837 5 6 12 0.000 0.158 0.548 5 3 7 9.317 8.888 0.177 5 6 13 4.099 3.904 0.320 5 3 8 20.642 20.409 0.237 5 6 14 0.000 1.179 0.592 5 3 9 0.000 1.350 0.671 5 7 1 5.099 4.750 0.289 5 3 10 7.701 7.544 0.203 5 7 2 6.723 6.857 0.255 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 5 7 3 3.240 2.908 0.449 6 1 9 12.280 12.341 0.185 5 7 4 13.711 13.401 0.214 6 1 10 5.000 5.049 0.265 5 7 5 5.958 5.965 0.283 6 1 11 3.661 3.715 0.384 5 7 6 0.000 0.731 0.592 6 1 12 4.658 4.615 0.283 5 7 7 5.254 4.538 0.318 6 1 13 6.066 5.793 0.191 5 7 8 7.804 7.202 0.250 6 1 14 10.266 10.229 0.171 5 7 9 0.000 0.280 0.671 6 1 15 0.000 1.452 0.548 5 7 10 3.376 3.695 0.519 6 1 16 0.000 0.432 0.500 5 7 11 0.000 0.789 0.548 6 2 0 6.442 6.099 0.205 5 7 12 2.683 2.822 1.245 6 2 1 12.833 12.814 0.182 5 8 1 8.037 8.197 0.250 6 2 2 9.680 9.716 0.174 5 8 2 5.630 5.187 0.307 6 2 3 6.489 6.471 0.196 5 8 3 0.000 0.987 0.707 6 2 4 0.000 1.106 0.671 5 8 4 3.950 3.015 0.420 6 2 5 5.727 5.526 0.200 5 8 5 3.768 4.291 0.479 6 2 6 10.339 10.009 0.170 5 8 6 0.000 0.862 0.592 6 2 7 10.397 10.387 0.182 5 8 7 6.380 5.990 0.312 6 2 8 6.580 6.384 0.215 5 8 8 0.000 2.297 0.707 6 2 9 12.837 12.784 0.190 5 8 9 0.707 1.955 0.707 6 2 10 3.924 4.217 0.334 5 8 10 2.720 2.839 1.397 6 2 11 10.334 10.523 0.198 5 9 1 0.000 2.969 0.707 6 2 12 2.470 1.730 1.049 5 9 2 4.336 3.869 0.429 6 2 13 0.000 1.433 0.592 5 9 3 0.000 0.507 0.592 6 2 14 6.099 6.179 0.214 5 9 4 6.906 6.270 0.291 6 2 15 2.258 2.251 1.073 5 9 5 3.795 3.203 0.489 6 2 16 0.000 1.475 0.548 5 9 6 0.000 0.491 0.548 6 3 0 3.066 3.249 0.360 5 9 7 0.000 1.681 0.707 6 3 1 14.474 14.429 0.191 6 0 0 20.902 20.580 0.262 6 3 2 10.991 10.745 0.179 6 0 1 6.812 6.417 0.259 6 3 3 4.336 4.110 0.257 6 0 2 13.971 14.261 0.221 6 3 4 4.604 4.836 0.254 6 0 3 7.014 6.999 0.245 6 3 5 2.388 1.112 1.000 6 0 4 7.253 6.933 0.226 6 3 6 13.229 13.235 0.187 6 0 5 9.675 9.693 0.214 6 3 7 7.266 7.168 0.199 6 0 6 16.097 16.110 0.228 6 3 8 6.950 7.106 0.206 6 0 7 7.944 7.881 0.246 6 3 9 10.821 10.704 0.191 6 0 8 6.301 6.253 0.285 6 3 10 1.732 3.181 0.922 6 0 9 13.236 13.424 0.234 6 3 11 2.846 3.286 1.162 6 0 10 3.536 2.794 0.468 6 3 12 4.243 4.187 0.298 6 0 11 10.950 10.431 0.245 6 3 13 4.980 4.839 0.236 6 0 12 3.715 2.407 0.472 6 3 14 8.396 8.451 0.187 6 0 13 1.923 1.464 1.204 6 3 15 0.000 1.215 0.500 6 0 14 6.519 6.415 0.269 6 3 16 0.000 0.318 0.500 6 0 15 0.000 2.287 0.592 6 4 0 9.670 9.721 0.178 6 0 16 0.000 1.599 0.592 6 4 1 5.496 5.690 0.225 6 1 0 6.885 6.937 0.194 6 4 2 9.767 9.595 0.182 6 1 1 19.769 19.828 0.228 6 4 3 7.211 6.980 0.194 6 1 2 13.008 12.722 0.179 6 4 4 3.302 3.149 0.365 6 1 3 6.708 6.753 0.191 6 4 5 7.925 7.906 0.188 6 1 4 6.301 6.243 0.186 6 4 6 12.182 11.891 0.188 6 1 5 2.846 2.884 0.352 6 4 7 5.030 4.677 0.273 6 1 6 14.453 14.391 0.186 6 4 8 4.243 3.334 0.298 6 1 7 8.006 7.822 0.181 6 4 9 10.257 9.919 0.195 6 1 8 7.134 7.168 0.196 6 4 10 0.000 0.827 0.592 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 6 4 11 7.470 7.582 0.240 6 8 7 0.000 0.637 0.592 6 4 12 0.000 1.071 0.671 6 8 8 0.000 0.664 0.592 6 4 13 0.000 0.599 0.548 6 8 9 4.050 4.064 0.495 6 4 14 4.858 4.436 0.262 6 9 0 0.000 2.035 0.592 6 4 15 0.000 1.850 0.671 6 9 1 2.074 2.467 1.304 6 5 0 0.000 2.314 0.671 6 9 2 0.000 2.812 0.707 6 5 1 10.208 10.188 0.187 6 9 3 0.000 1.681 0.592 6 5 2 8.933 8.886 0.190 6 9 4 0.000 0.696 0.592 6 5 3 5.050 4.658 0.272 6 9 5 0.000 0.495 0.548 6 5 4 0.000 0.992 0.592 6 9 6 3.886 3.685 0.567 6 5 5 0.548 1.999 0.707 7 0 1 23.979 23.926 0.294 6 5 6 10.507 10.321 0.193 7 0 2 16.019 15.783 0.239 6 5 7 3.782 3.236 0.346 7 0 3 14.605 14.642 0.233 6 5 8 4.472 4.362 0.316 7 0 4 10.354 10.535 0.236 6 5 9 5.404 5.413 0.292 7 0 5 31.669 31.661 0.352 6 5 10 2.569 2.496 1.225 7 0 6 2.530 0.597 1.225 6 5 11 2.302 2.296 1.265 7 0 7 18.764 18.549 0.255 6 5 12 3.987 3.520 0.353 7 0 8 5.148 4.997 0.363 6 5 13 0.000 2.614 0.592 7 0 9 2.345 1.508 1.304 6 5 14 6.285 6.159 0.239 7 0 10 3.987 3.564 0.466 6 6 0 0.000 0.378 0.671 7 0 11 1.342 0.957 1.360 6 6 1 6.618 6.641 0.229 7 0 12 0.000 2.353 0.707 6 6 2 4.087 4.420 0.333 7 0 13 11.571 11.486 0.215 6 6 3 5.710 5.570 0.260 7 0 14 0.000 1.687 0.707 6 6 4 0.000 1.230 0.548 7 0 15 5.559 5.093 0.329 6 6 5 2.983 3.510 0.487 7 0 16 0.000 1.982 0.707 6 6 6 5.060 5.222 0.310 7 1 1 4.405 4.736 0.298 6 6 7 4.301 3.965 0.363 7 1 2 36.224 36.362 0.379 6 6 8 2.450 1.532 1.225 7 1 3 6.753 6.480 0.204 6 6 9 6.671 6.808 0.278 7 1 4 13.590 13.500 0.187 6 6 10 0.000 1.118 0.707 7 1 5 13.465 13.279 0.187 6 6 11 5.559 5.704 0.337 7 1 6 7.629 7.573 0.199 6 6 12 0.000 0.328 0.447 7 1 7 0.000 2.951 0.671 6 6 13 0.000 0.706 0.500 7 1 8 9.445 9.511 0.194 6 7 0 2.683 2.950 1.204 7 1 9 6.253 6.083 0.233 6 7 1 3.873 4.136 0.389 7 1 10 19.126 18.936 0.233 6 7 2 5.339 4.921 0.286 7 1 11 0.000 2.130 0.707 6 7 3 0.000 1.668 0.592 7 1 12 0.000 0.722 0.671 6 7 4 0.000 0.490 0.592 7 1 13 0.000 1.717 0.548 6 7 5 0.000 0.430 0.671 7 1 14 0.000 2.298 0.671 6 7 6 6.716 6.680 0.283 7 1 15 0.000 0.153 0.592 6 7 7 0.000 2.167 0.707 7 1 16 2.549 3.057 1.140 6 7 8 0.000 3.621 0.707 7 2 1 21.737 21.840 0.249 6 7 9 3.937 4.014 0.459 7 2 2 5.630 5.686 0.238 6 7 10 0.000 0.359 0.548 7 2 3 11.207 11.221 0.185 6 7 11 0.000 1.370 0.592 7 2 4 3.795 3.345 0.319 6 8 0 0.000 0.976 0.707 7 2 5 25.739 25.804 0.282 6 8 1 3.209 2.604 0.515 7 2 6 3.834 3.215 0.302 6 8 2 3.162 2.927 0.523 7 2 7 17.496 17.756 0.215 6 8 3 3.536 3.735 0.496 7 2 8 0.000 0.790 0.548 6 8 4 0.000 0.160 0.548 7 2 9 0.000 0.643 0.548 6 8 5 0.000 3.207 0.707 7 2 10 3.592 3.108 0.378 6 8 6 0.000 4.157 0.707 7 2 11 0.548 1.589 0.707 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 7 2 12 0.000 2.770 0.671 7 6 8 0.000 0.534 0.592 7 2 13 10.649 10.491 0.177 7 6 9 0.548 0.457 0.707 7 2 14 1.897 1.576 0.975 7 6 10 2.950 1.586 1.285 7 2 15 4.483 4.569 0.293 7 6 11 0.000 1.401 0.707 7 3 1 4.868 4.748 0.271 7 6 12 0.000 1.332 0.707 7 3 2 29.153 29.544 0.315 7 7 1 2.627 1.596 1.184 7 3 3 4.980 4.858 0.266 7 7 2 10.607 10.790 0.221 7 3 4 11.247 11.137 0.188 7 7 3 0.000 1.551 0.707 7 3 5 11.485 11.574 0.187 7 7 4 5.187 5.034 0.332 7 3 6 6.450 6.393 0.226 7 7 5 1.000 3.783 0.707 7 3 7 0.000 1.224 0.592 7 7 6 0.000 2.307 0.707 7 3 8 8.093 8.235 0.208 7 7 7 0.000 0.166 0.592 7 3 9 5.348 4.752 0.258 7 7 8 4.207 3.457 0.430 7 3 10 15.694 15.635 0.215 7 7 9 2.258 1.373 1.323 7 3 11 2.646 2.836 1.225 7 7 10 6.535 6.426 0.328 7 3 12 0.000 0.686 0.500 7 8 1 5.394 5.254 0.338 7 3 13 0.000 1.458 0.500 7 8 2 2.530 3.128 1.323 7 3 14 0.000 2.000 0.548 7 8 3 0.000 2.394 0.592 7 3 15 0.000 0.428 0.447 7 8 4 2.967 1.425 1.323 7 4 1 16.186 15.947 0.209 7 8 5 6.173 5.987 0.330 7 4 2 11.005 11.197 0.193 7 8 6 0.000 0.507 0.592 7 4 3 8.871 9.012 0.201 7 8 7 4.561 4.834 0.441 7 4 4 5.532 5.383 0.241 7 8 8 0.000 0.841 0.707 7 4 5 20.620 20.518 0.242 7 9 1 0.000 0.068 0.548 7 4 6 0.000 0.964 0.671 7 9 2 4.615 4.562 0.436 7 4 7 13.012 13.005 0.201 7 9 3 0.000 1.264 0.500 7 4 8 0.707 2.908 0.707 8 0 0 13.050 13.207 0.248 7 4 9 0.000 0.983 0.671 8 0 1 4.690 4.109 0.429 7 4 10 3.478 3.292 0.433 8 0 2 3.606 3.524 0.514 7 4 11 0.000 1.049 0.592 8 0 3 25.346 25.405 0.307 7 4 12 0.000 1.424 0.592 8 0 4 4.701 4.806 0.417 7 4 13 8.056 7.879 0.197 8 0 5 16.897 16.544 0.254 7 4 14 0.000 0.800 0.500 8 0 6 2.898 2.882 1.304 7 5 1 0.000 1.739 0.592 8 0 7 11.018 11.045 0.244 7 5 2 18.499 18.605 0.228 8 0 8 3.131 3.716 1.379 7 5 3 4.347 4.351 0.314 8 0 9 8.479 8.106 0.279 7 5 4 8.701 8.658 0.203 8 0 10 3.899 3.706 0.527 7 5 5 5.736 5.570 0.259 8 0 11 8.198 8.012 0.316 7 5 6 4.382 3.934 0.311 8 0 12 0.000 0.911 0.707 7 5 7 0.000 2.341 0.592 8 0 13 3.619 3.638 0.471 7 5 8 5.301 5.402 0.297 8 0 14 3.950 4.128 0.457 7 5 9 0.000 2.362 0.592 8 0 15 6.782 6.426 0.310 7 5 10 10.941 10.981 0.221 8 1 0 34.476 34.380 0.366 7 5 11 0.000 1.360 0.592 8 1 1 0.632 1.940 0.671 7 5 12 0.000 0.955 0.548 8 1 2 9.219 8.949 0.201 7 5 13 0.000 0.771 0.592 8 1 3 12.837 12.755 0.199 7 6 1 10.349 10.198 0.198 8 1 4 10.445 10.239 0.193 7 6 2 3.317 3.468 0.423 8 1 5 3.834 4.096 0.341 7 6 3 4.669 4.268 0.314 8 1 6 13.509 13.727 0.198 7 6 4 0.000 0.237 0.592 8 1 7 13.914 13.954 0.200 7 6 5 11.454 11.397 0.216 8 1 8 17.658 17.489 0.223 7 6 6 0.000 1.515 0.671 8 1 9 3.131 2.046 0.400 7 6 7 8.775 8.439 0.228 8 1 10 2.646 3.445 1.184 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 8 1 11 0.000 2.591 0.707 8 5 4 5.413 5.055 0.282 8 1 12 11.278 11.181 0.203 8 5 5 2.408 1.479 1.118 8 1 13 0.000 0.965 0.447 8 5 6 7.477 7.395 0.233 8 1 14 3.376 3.491 0.357 8 5 7 6.496 6.686 0.270 8 1 15 2.388 2.618 1.000 8 5 8 9.747 9.450 0.222 8 2 0 19.010 19.656 0.234 8 5 9 0.000 1.959 0.707 8 2 1 1.732 2.276 0.949 8 5 10 0.000 2.036 0.592 8 2 2 5.822 6.067 0.264 8 5 11 3.178 1.449 0.520 8 2 3 20.864 20.797 0.245 8 5 12 6.504 6.338 0.262 8 2 4 8.491 8.198 0.201 8 6 0 7.765 7.604 0.232 8 2 5 17.143 16.857 0.220 8 6 1 0.000 1.395 0.592 8 2 6 6.678 6.528 0.227 8 6 2 2.967 2.228 0.473 8 2 7 9.209 9.179 0.201 8 6 3 9.597 9.856 0.215 8 2 8 3.435 3.677 0.380 8 6 4 3.755 3.431 0.428 8 2 9 8.905 8.938 0.211 8 6 5 7.880 7.489 0.242 8 2 10 2.646 2.166 1.204 8 6 6 3.347 2.696 0.479 8 2 11 7.120 7.182 0.249 8 6 7 4.266 4.446 0.401 8 2 12 0.000 1.365 0.548 8 6 8 0.000 1.468 0.548 8 2 13 0.000 2.866 0.671 8 6 9 3.937 4.538 0.459 8 2 14 2.757 3.622 0.364 8 6 10 0.000 0.816 0.707 8 3 0 28.203 28.265 0.309 8 6 11 3.975 3.634 0.467 8 3 1 0.548 2.018 0.671 8 7 0 10.826 10.712 0.218 8 3 2 6.841 6.735 0.237 8 7 1 0.000 1.040 0.592 8 3 3 8.497 8.489 0.212 8 7 2 0.894 2.515 0.707 8 3 4 8.955 8.845 0.205 8 7 3 2.569 1.648 1.265 8 3 5 4.254 3.933 0.320 8 7 4 3.834 3.526 0.458 8 3 6 11.036 10.969 0.197 8 7 5 0.000 1.386 0.707 8 3 7 10.315 10.029 0.203 8 7 6 4.000 4.172 0.464 8 3 8 13.583 13.595 0.206 8 7 7 2.950 2.629 1.342 8 3 9 2.549 1.070 1.118 8 7 8 5.586 5.142 0.345 8 3 10 3.194 3.057 0.471 8 7 9 0.000 0.199 0.548 8 3 11 0.000 2.283 0.592 8 8 0 0.000 1.831 0.707 8 3 12 9.209 8.910 0.201 8 8 1 0.000 1.203 0.592 8 3 13 0.000 0.768 0.548 8 8 2 0.000 0.354 0.707 8 3 14 3.271 2.848 0.399 8 8 3 5.357 5.459 0.359 8 4 0 8.695 8.477 0.204 8 8 4 0.000 0.820 0.548 8 4 1 0.000 2.764 0.707 8 8 5 3.847 3.780 0.495 8 4 2 0.000 1.806 0.671 8 8 6 0.000 0.143 0.592 8 4 3 16.894 16.545 0.223 9 0 1 12.606 13.051 0.269 8 4 4 3.391 3.170 0.400 9 0 2 8.420 8.509 0.297 8 4 5 10.941 10.950 0.201 9 0 3 6.387 6.316 0.335 8 4 6 0.000 1.165 0.592 9 0 4 15.502 16.009 0.263 8 4 7 7.497 7.478 0.226 9 0 5 1.517 1.368 1.360 8 4 8 0.000 2.137 0.707 9 0 6 0.000 2.199 0.707 8 4 9 5.983 5.904 0.282 9 0 7 8.978 8.910 0.282 8 4 10 3.391 2.752 0.458 9 0 8 6.768 6.365 0.339 8 4 11 5.244 5.674 0.338 9 0 9 7.937 7.765 0.313 8 4 12 0.000 0.716 0.592 9 0 10 2.490 1.021 1.414 8 4 13 0.000 2.225 0.671 9 0 11 7.280 7.201 0.358 8 5 0 16.906 17.075 0.221 9 0 12 5.148 5.069 0.488 8 5 1 2.470 1.194 1.140 9 0 13 4.382 4.468 0.424 8 5 2 4.754 4.658 0.309 9 0 14 0.000 0.962 0.592 8 5 3 5.762 5.784 0.275 9 1 1 17.604 17.948 0.230 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 9 1 2 3.082 3.131 0.472 9 5 3 3.768 3.998 0.413 9 1 3 7.855 7.852 0.230 9 5 4 8.485 8.490 0.240 9 1 4 13.255 13.413 0.204 9 5 5 0.000 1.452 0.707 9 1 5 5.718 5.656 0.269 9 5 6 0.000 1.842 0.707 9 1 6 0.000 1.836 0.592 9 5 7 4.690 4.287 0.344 9 1 7 8.689 8.449 0.209 9 5 8 3.886 3.364 0.426 9 1 8 4.472 4.033 0.316 9 5 9 2.324 2.455 1.285 9 1 9 4.278 3.962 0.342 9 5 10 3.131 2.776 1.304 9 1 10 2.967 2.781 1.225 9 5 11 4.037 3.808 0.472 9 1 11 6.834 7.298 0.279 9 6 1 4.837 4.988 0.334 9 1 12 6.993 6.766 0.246 9 6 2 0.000 0.970 0.707 9 1 13 0.000 1.305 0.500 9 6 3 0.000 0.523 0.592 9 1 14 0.000 1.183 0.500 9 6 4 7.403 7.119 0.261 9 2 1 9.257 9.357 0.220 9 6 5 3.606 1.451 0.431 9 2 2 3.194 3.635 0.455 9 6 6 0.000 0.901 0.592 9 2 3 0.949 2.069 0.671 9 6 7 5.450 5.010 0.335 9 2 4 17.347 17.381 0.226 9 6 8 4.743 3.283 0.361 9 2 5 2.168 1.150 1.162 9 6 9 3.860 2.927 0.468 9 2 6 2.864 2.155 1.184 9 7 1 3.950 4.049 0.432 9 2 7 10.502 10.446 0.205 9 7 2 0.000 1.977 0.707 9 2 8 7.162 7.376 0.248 9 7 3 0.000 1.998 0.707 9 2 9 6.760 6.613 0.253 9 7 4 5.282 4.900 0.345 9 2 10 0.000 0.487 0.707 9 7 5 0.000 0.999 0.707 9 2 11 6.943 7.084 0.275 9 7 6 0.000 0.466 0.592 9 2 12 4.858 4.266 0.302 9 7 7 0.000 1.704 0.592 9 2 13 0.000 3.921 0.592 9 8 1 3.821 3.199 0.473 9 3 1 13.319 13.691 0.212 9 8 2 0.000 1.194 0.592 9 3 2 0.000 1.366 0.671 10 0 0 15.624 15.879 0.276 9 3 3 6.189 6.296 0.274 10 0 1 16.056 16.148 0.276 9 3 4 11.415 11.558 0.209 10 0 2 0.000 0.828 0.707 9 3 5 4.290 4.429 0.341 10 0 3 13.312 13.259 0.278 9 3 6 0.000 1.105 0.548 10 0 4 4.037 3.961 0.534 9 3 7 6.025 5.836 0.272 10 0 5 2.214 1.360 1.397 9 3 8 3.564 3.818 0.436 10 0 6 0.000 2.162 0.707 9 3 9 3.225 3.342 0.482 10 0 7 2.490 2.473 1.432 9 3 10 2.302 2.471 1.265 10 0 8 8.367 8.519 0.322 9 3 11 5.958 5.445 0.300 10 0 9 8.614 8.684 0.325 9 3 12 5.559 5.584 0.284 10 0 10 0.000 1.350 0.707 9 3 13 0.000 1.138 0.548 10 0 11 5.477 5.209 0.469 9 4 1 8.883 9.085 0.221 10 0 12 3.578 4.264 1.613 9 4 2 5.020 4.853 0.313 10 1 0 12.235 11.928 0.214 9 4 3 3.782 3.685 0.398 10 1 1 0.000 1.351 0.707 9 4 4 9.864 9.794 0.212 10 1 2 13.138 13.100 0.216 9 4 5 0.707 1.384 0.707 10 1 3 9.539 9.173 0.221 9 4 6 0.000 1.753 0.707 10 1 4 6.434 6.590 0.272 9 4 7 6.075 6.246 0.286 10 1 5 8.000 8.002 0.233 9 4 8 4.159 3.967 0.387 10 1 6 17.796 17.896 0.234 9 4 9 5.394 5.412 0.320 10 1 7 4.796 4.907 0.337 9 4 10 0.000 0.629 0.592 10 1 8 2.470 1.694 1.225 9 4 11 4.889 4.696 0.371 10 1 9 0.000 2.372 0.707 9 4 12 0.447 3.185 0.707 10 1 10 0.000 1.503 0.592 9 5 1 7.701 7.923 0.240 10 1 11 3.768 3.731 0.453 9 5 2 0.000 1.088 0.707 10 1 12 3.755 3.596 0.428 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 10 2 0 12.157 12.725 0.221 10 6 7 0.000 0.168 0.707 10 2 1 11.331 11.237 0.213 10 7 0 4.848 4.709 0.385 10 2 2 0.000 2.105 0.707 10 7 1 0.000 0.249 0.592 10 2 3 11.287 11.283 0.214 10 7 2 4.848 4.248 0.385 10 2 4 3.000 3.428 1.245 10 7 3 3.406 3.445 0.559 10 2 5 4.099 4.338 0.380 10 7 4 0.000 2.607 0.707 10 2 6 4.025 3.474 0.387 11 0 1 5.020 4.447 0.441 10 2 7 0.000 1.435 0.707 11 0 2 4.472 5.125 0.539 10 2 8 6.753 6.882 0.268 11 0 3 4.266 3.608 0.553 10 2 9 9.110 9.265 0.243 11 0 4 3.435 2.598 1.517 10 2 10 0.000 1.199 0.707 11 0 5 6.008 6.616 0.453 10 2 11 4.219 4.425 0.429 11 0 6 6.380 6.276 0.412 10 2 12 3.873 3.593 0.389 11 0 7 4.461 4.830 0.562 10 3 0 10.672 10.749 0.216 11 0 8 0.000 0.940 0.707 10 3 1 0.000 0.986 0.592 11 0 9 0.000 0.508 0.592 10 3 2 11.127 10.968 0.219 11 0 10 7.772 7.652 0.369 10 3 3 8.301 8.120 0.238 11 0 11 0.000 0.733 0.707 10 3 4 6.489 6.096 0.270 11 1 1 0.000 1.638 0.592 10 3 5 6.091 6.743 0.286 11 1 2 4.990 4.751 0.344 10 3 6 14.710 14.807 0.225 11 1 3 7.169 7.346 0.268 10 3 7 4.472 4.051 0.372 11 1 4 0.000 0.914 0.592 10 3 8 0.000 1.213 0.707 11 1 5 3.082 4.170 1.323 10 3 9 0.000 2.043 0.707 11 1 6 4.025 4.649 0.449 10 3 10 0.000 0.891 0.592 11 1 7 3.450 3.240 0.480 10 3 11 3.000 3.199 1.342 11 1 8 0.000 0.783 0.592 10 4 0 11.131 10.930 0.219 11 1 9 0.000 0.387 0.707 10 4 1 10.793 11.279 0.231 11 1 10 5.404 6.098 0.365 10 4 2 0.000 1.218 0.592 11 1 11 0.000 2.735 0.707 10 4 3 9.747 10.047 0.236 11 2 1 0.000 2.044 0.592 10 4 4 3.050 2.727 1.285 11 2 2 4.701 5.426 0.386 10 4 5 0.000 1.617 0.592 11 2 3 6.245 6.243 0.295 10 4 6 0.000 1.975 0.707 11 2 4 0.000 1.621 0.707 10 4 7 0.000 1.421 0.707 11 2 5 5.941 6.354 0.325 10 4 8 6.132 6.040 0.300 11 2 6 4.733 4.624 0.383 10 4 9 6.841 6.809 0.293 11 2 7 6.489 5.722 0.292 10 4 10 2.214 0.464 1.304 11 2 8 0.000 0.810 0.592 10 5 0 6.481 6.581 0.285 11 2 9 0.000 0.486 0.707 10 5 1 3.240 0.469 0.479 11 2 10 6.008 6.539 0.346 10 5 2 7.120 7.502 0.276 11 3 1 0.000 1.163 0.671 10 5 3 5.779 5.687 0.325 11 3 2 4.604 4.566 0.394 10 5 4 2.074 3.126 1.285 11 3 3 6.348 6.410 0.306 10 5 5 5.348 4.762 0.332 11 3 4 0.000 1.003 0.548 10 5 6 10.602 10.305 0.233 11 3 5 3.162 3.804 1.323 10 5 7 0.000 2.526 0.707 11 3 6 0.000 2.907 0.707 10 5 8 0.000 1.743 0.592 11 3 7 3.592 3.113 0.475 10 5 9 2.191 2.063 1.323 11 3 8 0.000 0.826 0.548 10 6 0 6.269 5.904 0.294 11 3 9 0.000 0.521 0.592 10 6 1 5.908 5.639 0.310 11 3 10 4.960 4.881 0.386 10 6 2 0.000 1.614 0.707 11 4 1 0.000 2.882 0.707 10 6 3 6.535 6.493 0.291 11 4 2 3.701 4.342 0.501 10 6 4 0.000 1.443 0.592 11 4 3 0.000 2.042 0.707 10 6 5 3.098 2.712 1.323 11 4 4 0.000 1.133 0.548 10 6 6 0.000 2.298 0.592 11 4 5 3.782 4.111 0.477 Bagautdin et al.: Disorder in CsHgCl4 by the MEM H K L Fobs Fcalc Sigma H K L F obs Fcalc Sigma 11 4 6 4.347 4.099 0.439 12 2 7 4.370 4.528 0.448 11 4 7 3.847 3.191 0.470 12 2 8 3.225 2.487 1.360 11 4 8 0.000 0.423 0.707 12 3 0 8.234 8.058 0.274 11 5 1 0.000 0.925 0.707 12 3 1 6.921 7.127 0.311 11 5 2 3.050 2.893 1.342 12 3 2 0.000 0.456 0.548 11 5 3 4.012 3.808 0.463 12 3 3 9.854 9.644 0.253 11 5 4 0.000 1.073 0.592 12 3 4 2.828 2.660 1.342 11 5 5 3.507 3.083 0.529 12 3 5 4.359 4.088 0.449 11 5 6 0.000 2.327 0.707 12 3 6 0.000 0.467 0.592 11 5 7 0.000 2.542 0.707 12 3 7 0.000 1.007 0.707 11 6 1 0.000 1.308 0.707 12 4 0 6.504 6.523 0.322 11 6 2 3.464 3.164 0.521 12 4 1 0.000 1.038 0.548 11 6 3 0.000 2.452 0.707 12 4 2 5.848 5.454 0.355 11 6 4 0.000 0.537 0.592 12 4 3 0.000 3.316 0.707 12 0 0 10.070 9.748 0.338 12 4 4 2.366 2.605 1.379 12 0 1 2.049 1.526 1.565 12 4 5 0.000 2.620 0.707 12 0 2 8.989 8.492 0.351 12 4 6 7.842 7.467 0.285 12 0 3 5.413 4.934 0.493 12 5 0 5.701 5.055 0.364 12 0 4 4.701 3.847 0.576 12 5 1 5.504 5.040 0.377 12 0 5 5.339 4.063 0.481 12 5 2 0.000 0.528 0.707 12 0 6 11.082 11.223 0.335 13 0 1 4.416 4.562 0.658 12 0 7 4.960 3.931 0.527 13 0 2 0.000 1.130 0.707 12 0 8 0.000 3.315 0.707 13 0 3 4.159 2.847 0.638 12 0 9 0.000 0.411 0.707 13 0 4 10.109 9.724 0.365 12 1 0 10.339 10.170 0.241 13 0 5 2.828 1.374 1.674 12 1 1 9.445 9.551 0.251 13 0 6 0.000 0.750 0.592 12 1 2 0.000 0.524 0.592 13 1 1 6.164 5.977 0.338 12 1 3 12.313 12.412 0.234 13 1 2 0.000 1.809 0.707 12 1 4 3.450 3.135 0.523 13 1 3 0.000 2.444 0.707 12 1 5 0.707 4.932 0.707 13 1 4 4.637 4.083 0.444 12 1 6 0.000 0.738 0.500 13 1 5 0.000 0.637 0.548 12 1 7 1.844 1.346 1.360 13 1 6 0.000 0.874 0.592 12 1 8 5.292 5.109 0.391 13 2 1 4.868 3.839 0.403 12 1 9 7.855 7.946 0.285 13 2 2 3.000 2.356 1.360 12 2 0 10.090 10.104 0.254 13 2 3 0.000 1.401 0.707 12 2 1 3.782 3.398 0.477 13 2 4 8.752 8.144 0.277 12 2 2 7.655 7.452 0.285 13 2 5 0.000 2.047 0.707 12 2 3 3.362 4.374 0.536 13 3 1 4.827 4.863 0.448 12 2 4 5.187 4.709 0.389 13 3 2 0.000 1.881 0.707 12 2 5 5.050 5.132 0.389 13 3 3 1.449 1.720 1.396 12 2 6 9.407 9.665 0.257 END ----- Refinement of anharmonic temperature tensors up to 4th order