#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103614.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2103614_Fobs loop_ _publ_author_name 'O'Toole, Nicholas J.' 'Streltsov, Victor A.' _publ_section_title ; Synchrotron X-ray analysis of the electron density in CoF~2~ and ZnF~2~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 128 _journal_page_last 135 _journal_volume 57 _journal_year 2001 _space_group_IT_number 136 _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _[local]_cod_data_source_file os0063cof2sup2.hkl _[local]_cod_data_source_block cof2 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel 0 0 2 48.095 51.274 3.849 2313.09 2628.98 72309.7 o ? ? ? ? 0 0 4 23.197 23.518 .054 538.096 553.077 301.890 o ? ? ? ? 0 0 6 12.982 13.143 .051 168.537 172.738 96.293 o ? ? ? ? 0 1 1 35.819 33.352 2.847 1282.97 1112.38 32137.5 o ? ? ? ? 0 1 3 19.526 19.372 .011 381.262 375.256 44.640 o ? ? ? ? 0 1 5 10.507 10.728 .015 110.388 115.100 18.598 o ? ? ? ? 0 2 0 22.795 20.816 .830 519.631 433.304 4372.92 o ? ? ? ? 0 2 2 17.749 17.325 .080 315.019 300.155 270.774 o ? ? ? ? 0 2 4 10.732 10.670 .014 115.175 113.842 18.522 o ? ? ? ? 0 2 6 6.737 6.669 .013 45.381 44.474 6.974 o ? ? ? ? 0 3 1 42.062 42.816 .098 1769.22 1833.18 1500.79 o ? ? ? ? 0 3 3 24.917 25.204 .080 620.874 635.223 512.023 o ? ? ? ? 0 3 5 14.170 14.500 .015 200.781 210.258 32.681 o ? ? ? ? 0 4 0 28.007 28.028 .020 784.373 785.545 153.052 o ? ? ? ? 0 4 2 22.096 22.084 .012 488.244 487.714 59.956 o ? ? ? ? 0 4 4 13.721 13.826 .015 188.254 191.152 30.816 o ? ? ? ? 0 4 6 8.941 8.839 .016 79.943 78.135 14.648 o ? ? ? ? 0 5 1 11.218 11.261 .012 125.851 126.808 17.430 o ? ? ? ? 0 5 3 8.565 8.658 .014 73.361 74.960 12.370 o ? ? ? ? 0 5 5 6.210 6.087 .014 38.566 37.050 6.798 o ? ? ? ? 0 6 0 18.146 18.103 .027 329.270 327.708 93.853 o ? ? ? ? 0 6 2 15.350 15.637 .014 235.625 244.502 36.594 o ? ? ? ? 0 6 4 11.066 11.323 .015 122.456 128.220 20.824 o ? ? ? ? 0 7 1 14.910 15.148 .015 222.303 229.449 35.323 o ? ? ? ? 0 7 3 12.075 12.289 .015 145.797 151.029 24.238 o ? ? ? ? 0 7 5 9.173 8.902 .011 84.151 79.253 10.930 o ? ? ? ? 0 8 0 6.958 7.222 .029 48.421 52.163 17.177 o ? ? ? ? 0 8 2 6.499 6.656 .015 42.233 44.305 7.666 o ? ? ? ? 0 8 4 5.471 5.402 .013 29.932 29.183 4.659 o ? ? ? ? 0 9 1 7.895 7.979 .014 62.328 63.657 10.174 o ? ? ? ? 0 9 3 7.020 6.895 .012 49.284 47.548 7.010 o ? ? ? ? 0 10 0 9.040 8.915 .024 81.713 79.473 22.124 o ? ? ? ? 1 1 0 45.197 48.134 16.210 2042.77 2316.92 241872. o ? ? ? ? 1 1 1 23.444 21.920 .711 549.631 480.473 3761.55 o ? ? ? ? 1 1 2 32.180 32.272 .239 1035.57 1041.48 2351.15 o ? ? ? ? 1 1 3 8.893 8.775 .011 79.086 76.997 9.302 o ? ? ? ? 1 1 4 16.475 16.721 .014 271.427 279.607 40.623 o ? ? ? ? 1 1 5 3.884 4.069 .014 15.088 16.557 2.297 o ? ? ? ? 1 1 6 9.701 9.785 .013 94.110 95.737 13.847 o ? ? ? ? 1 2 0 14.481 13.688 .136 209.693 187.359 288.462 o ? ? ? ? 1 2 1 40.127 40.228 .209 1610.19 1618.33 2905.09 o ? ? ? ? 1 2 2 8.489 8.128 .005 72.056 66.064 3.464 o ? ? ? ? 1 2 3 22.778 22.891 .006 518.835 523.988 31.901 o ? ? ? ? 1 2 4 3.708 3.600 .007 13.747 12.959 1.049 o ? ? ? ? 1 2 5 12.655 12.805 .007 160.140 163.964 12.677 o ? ? ? ? 1 2 6 2.033 1.948 .007 4.132 3.796 .317 o ? ? ? ? 1 3 0 27.355 26.833 .053 748.282 720.027 388.025 o ? ? ? ? 1 3 1 7.562 7.296 .004 57.186 53.225 2.611 o ? ? ? ? 1 3 2 21.171 20.823 .050 448.222 433.614 234.680 o ? ? ? ? 1 3 3 4.015 3.800 .007 16.120 14.440 1.130 o ? ? ? ? 1 3 4 12.433 12.561 .007 154.575 157.782 12.579 o ? ? ? ? 1 3 5 2.076 2.031 .008 4.312 4.123 .363 o ? ? ? ? 1 3 6 7.867 7.908 .006 61.897 62.535 4.472 o ? ? ? ? 1 4 0 10.465 10.245 .010 109.527 104.956 11.472 o ? ? ? ? 1 4 1 22.145 22.015 .019 490.390 484.682 97.650 o ? ? ? ? 1 4 2 7.466 7.460 .006 55.737 55.646 3.522 o ? ? ? ? 1 4 3 14.998 15.148 .007 224.955 229.455 16.777 o ? ? ? ? 1 4 4 4.018 4.242 .008 16.148 17.990 1.326 o ? ? ? ? 1 4 5 9.672 9.683 .007 93.551 93.768 7.744 o ? ? ? ? 1 4 6 2.437 2.489 .009 5.937 6.195 .558 o ? ? ? ? 1 5 0 21.635 21.935 .012 468.081 481.166 58.416 o ? ? ? ? 1 5 1 .954 .980 .008 .909 .961 .079 o ? ? ? ? 1 5 2 18.121 18.253 .007 328.364 333.186 23.346 o ? ? ? ? 1 5 3 .908 .673 .009 .824 .452 .082 o ? ? ? ? 1 5 4 12.288 12.451 .008 150.989 155.026 12.718 o ? ? ? ? 1 5 5 .568 .423 .015 .322 .179 .058 o ? ? ? ? 1 5 6 8.375 8.273 .005 70.139 68.435 4.089 o ? ? ? ? 1 6 0 4.785 4.955 .014 22.901 24.549 3.312 o ? ? ? ? 1 6 1 14.043 14.236 .007 197.209 202.668 14.907 o ? ? ? ? 1 6 2 4.155 4.183 .007 17.265 17.497 1.356 o ? ? ? ? 1 6 3 10.973 11.149 .007 120.399 124.308 10.142 o ? ? ? ? 1 6 4 2.740 2.887 .008 7.505 8.333 .648 o ? ? ? ? 1 6 5 8.001 7.934 .006 64.023 62.941 4.823 o ? ? ? ? 1 7 0 10.985 11.124 .014 120.659 123.734 19.820 o ? ? ? ? 1 7 1 2.724 2.705 .007 7.419 7.316 .577 o ? ? ? ? 1 7 2 9.882 9.996 .007 97.657 99.930 8.298 o ? ? ? ? 1 7 3 2.073 2.127 .008 4.298 4.526 .369 o ? ? ? ? 1 7 4 7.743 7.745 .007 59.953 59.991 4.995 o ? ? ? ? 1 7 5 1.458 1.449 .007 2.125 2.100 .158 o ? ? ? ? 1 8 0 1.336 1.192 .017 1.785 1.420 .330 o ? ? ? ? 1 8 1 10.583 10.707 .007 112.006 114.642 9.304 o ? ? ? ? 1 8 2 1.051 1.068 .010 1.105 1.142 .125 o ? ? ? ? 1 8 3 9.035 9.046 .007 81.632 81.824 6.999 o ? ? ? ? 1 8 4 .784 .800 .012 .614 .640 .083 o ? ? ? ? 1 9 0 8.481 8.662 .014 71.933 75.030 11.804 o ? ? ? ? 1 9 1 2.390 2.423 .007 5.712 5.873 .461 o ? ? ? ? 1 9 2 7.852 8.023 .007 61.654 64.372 4.817 o ? ? ? ? 1 9 3 2.010 2.020 .007 4.039 4.080 .289 o ? ? ? ? 1 10 0 .057 .358 .236 .003 .128 .110 o ? ? ? ? 1 10 1 6.306 6.168 .006 39.761 38.042 2.674 o ? ? ? ? 2 2 0 45.573 44.744 .293 2076.86 2002.04 5096.37 o ? ? ? ? 2 2 1 5.918 5.740 .008 35.019 32.952 2.936 o ? ? ? ? 2 2 2 32.386 32.126 .010 1048.88 1032.05 101.994 o ? ? ? ? 2 2 3 2.502 2.806 .013 6.261 7.872 .867 o ? ? ? ? 2 2 4 17.546 17.810 .016 307.863 317.210 53.912 o ? ? ? ? 2 2 5 1.468 1.445 .023 2.154 2.089 .545 o ? ? ? ? 2 2 6 10.831 10.747 .012 117.300 115.498 16.359 o ? ? ? ? 2 3 0 4.864 4.865 .009 23.658 23.666 2.250 o ? ? ? ? 2 3 1 18.165 17.681 .005 329.952 312.605 16.930 o ? ? ? ? 2 3 2 3.120 3.345 .006 9.732 11.186 .604 o ? ? ? ? 2 3 3 12.475 12.442 .007 155.616 154.792 11.488 o ? ? ? ? 2 3 4 1.579 1.767 .009 2.494 3.122 .242 o ? ? ? ? 2 3 5 8.041 7.951 .007 64.657 63.222 5.420 o ? ? ? ? 2 3 6 1.036 1.009 .008 1.073 1.018 .090 o ? ? ? ? 2 4 0 21.318 21.249 .011 454.454 451.523 51.336 o ? ? ? ? 2 4 1 5.814 5.630 .006 33.801 31.696 2.040 o ? ? ? ? 2 4 2 17.518 17.373 .006 306.888 301.836 20.633 o ? ? ? ? 2 4 3 3.807 3.563 .007 14.497 12.695 1.099 o ? ? ? ? 2 4 4 11.452 11.465 .007 131.140 131.451 9.919 o ? ? ? ? 2 4 5 2.293 2.130 .008 5.259 4.536 .428 o ? ? ? ? 2 4 6 7.698 7.554 .006 59.255 57.065 4.476 o ? ? ? ? 2 5 0 .322 .286 .024 .104 .082 .034 o ? ? ? ? 2 5 1 22.337 22.468 .006 498.939 504.792 33.253 o ? ? ? ? 2 5 2 .220 .241 .066 .048 .058 .065 o ? ? ? ? 2 5 3 16.445 16.574 .007 270.429 274.696 21.344 o ? ? ? ? 2 5 4 .395 .167 .024 .156 .028 .049 o ? ? ? ? 2 5 5 11.197 11.181 .007 125.376 125.010 9.462 o ? ? ? ? 2 6 0 12.140 12.353 .014 147.370 152.604 22.857 o ? ? ? ? 2 6 1 2.835 2.853 .008 8.037 8.142 .673 o ? ? ? ? 2 6 2 10.869 10.888 .007 118.138 118.554 9.694 o ? ? ? ? 2 6 3 2.030 2.148 .008 4.121 4.615 .363 o ? ? ? ? 2 6 4 8.105 8.178 .007 65.690 66.877 5.703 o ? ? ? ? 2 6 5 1.356 1.420 .007 1.838 2.015 .150 o ? ? ? ? 2 7 0 1.506 1.696 .020 2.269 2.876 .516 o ? ? ? ? 2 7 1 9.422 9.504 .007 88.769 90.332 7.505 o ? ? ? ? 2 7 2 1.551 1.501 .008 2.406 2.253 .209 o ? ? ? ? 2 7 3 7.960 7.922 .007 63.367 62.752 5.493 o ? ? ? ? 2 7 4 1.288 1.110 .007 1.659 1.232 .134 o ? ? ? ? 2 8 0 11.855 12.093 .015 140.534 146.237 23.122 o ? ? ? ? 2 8 1 1.286 1.368 .009 1.653 1.872 .170 o ? ? ? ? 2 8 2 11.025 11.061 .007 121.545 122.354 9.849 o ? ? ? ? 2 8 3 1.161 1.128 .008 1.348 1.273 .127 o ? ? ? ? 2 8 4 9.004 8.746 .006 81.075 76.493 5.720 o ? ? ? ? 2 9 0 1.391 1.285 .019 1.936 1.651 .402 o ? ? ? ? 2 9 1 7.859 7.932 .007 61.761 62.917 4.912 o ? ? ? ? 2 9 2 1.298 1.167 .007 1.685 1.363 .135 o ? ? ? ? 2 9 3 6.972 6.867 .006 48.602 47.155 3.662 o ? ? ? ? 2 10 0 5.519 5.346 .011 30.459 28.582 4.191 o ? ? ? ? 2 10 1 -.009 .152 .160 .000 .023 .026 < ? ? ? ? 3 3 0 31.206 31.310 .021 973.823 980.309 196.138 o ? ? ? ? 3 3 1 2.080 1.963 .012 4.327 3.851 .533 o ? ? ? ? 3 3 2 24.428 24.699 .012 596.709 610.055 74.283 o ? ? ? ? 3 3 3 .892 1.178 .021 .795 1.387 .188 o ? ? ? ? 3 3 4 15.575 15.557 .015 242.579 242.027 39.403 o ? ? ? ? 3 3 5 .694 .678 .013 .481 .460 .072 o ? ? ? ? 3 3 6 10.152 9.926 .013 103.071 98.523 15.334 o ? ? ? ? 3 4 0 4.594 4.757 .012 21.104 22.633 2.705 o ? ? ? ? 3 4 1 20.850 20.767 .006 434.733 431.257 27.848 o ? ? ? ? 3 4 2 3.894 3.761 .007 15.163 14.144 1.083 o ? ? ? ? 3 4 3 15.158 15.045 .007 229.754 226.353 17.973 o ? ? ? ? 3 4 4 2.488 2.380 .008 6.191 5.663 .537 o ? ? ? ? 3 4 5 10.039 10.037 .007 100.773 100.737 7.978 o ? ? ? ? 3 4 6 1.646 1.459 .007 2.708 2.128 .209 o ? ? ? ? 3 5 0 11.115 10.926 .013 123.542 119.386 18.686 o ? ? ? ? 3 5 1 .768 .740 .014 .590 .547 .094 o ? ? ? ? 3 5 2 9.615 9.580 .007 92.443 91.772 7.546 o ? ? ? ? 3 5 3 .462 .526 .015 .214 .277 .038 o ? ? ? ? 3 5 4 7.104 7.128 .008 50.465 50.805 4.595 o ? ? ? ? 3 5 5 .211 .330 .048 .044 .109 .039 o ? ? ? ? 3 6 0 1.935 1.720 .015 3.745 2.957 .602 o ? ? ? ? 3 6 1 14.084 14.198 .007 198.355 201.586 15.651 o ? ? ? ? 3 6 2 1.471 1.484 .009 2.164 2.202 .222 o ? ? ? ? 3 6 3 11.270 11.419 .007 127.007 130.382 10.705 o ? ? ? ? 3 6 4 .869 1.049 .011 .756 1.101 .092 o ? ? ? ? 3 6 5 8.442 8.254 .006 71.270 68.135 4.713 o ? ? ? ? 3 7 0 13.398 13.568 .015 179.515 184.078 29.193 o ? ? ? ? 3 7 1 2.054 2.098 .008 4.218 4.400 .371 o ? ? ? ? 3 7 2 12.076 12.273 .007 145.818 150.631 12.042 o ? ? ? ? 3 7 3 1.834 1.698 .008 3.363 2.884 .291 o ? ? ? ? 3 7 4 9.619 9.544 .007 92.516 91.096 7.421 o ? ? ? ? 3 8 0 .529 .484 .027 .280 .234 .099 o ? ? ? ? 3 8 1 6.867 6.977 .007 47.153 48.676 4.106 o ? ? ? ? 3 8 2 .435 .443 .021 .189 .196 .053 o ? ? ? ? 3 8 3 6.012 6.039 .007 36.143 36.468 2.922 o ? ? ? ? 3 9 0 7.166 7.167 .014 51.345 51.370 8.192 o ? ? ? ? 3 9 1 1.106 .998 .009 1.224 .996 .115 o ? ? ? ? 3 9 2 6.761 6.675 .006 45.717 44.557 3.339 o ? ? ? ? 4 4 0 16.367 16.292 .026 267.880 265.434 74.942 o ? ? ? ? 4 4 1 5.729 5.558 .013 32.826 30.890 4.578 o ? ? ? ? 4 4 2 13.978 13.976 .014 195.371 195.327 30.058 o ? ? ? ? 4 4 3 3.831 3.974 .015 14.680 15.793 2.306 o ? ? ? ? 4 4 4 9.809 10.015 .015 96.219 100.305 16.800 o ? ? ? ? 4 4 5 2.248 2.545 .013 5.052 6.476 .702 o ? ? ? ? 4 5 0 .396 .697 .061 .157 .486 .151 o ? ? ? ? 4 5 1 12.672 12.716 .007 160.574 161.705 12.673 o ? ? ? ? 4 5 2 .559 .606 .023 .312 .367 .090 o ? ? ? ? 4 5 3 10.153 10.152 .008 103.076 103.054 8.862 o ? ? ? ? 4 5 4 .517 .440 .022 .268 .194 .074 o ? ? ? ? 4 5 5 7.471 7.343 .006 55.822 53.927 4.053 o ? ? ? ? 4 6 0 13.109 13.214 .015 171.855 174.603 27.802 o ? ? ? ? 4 6 1 3.852 4.053 .007 14.838 16.424 1.189 o ? ? ? ? 4 6 2 11.893 11.866 .007 141.451 140.800 11.768 o ? ? ? ? 4 6 3 3.291 3.224 .008 10.830 10.396 .947 o ? ? ? ? 4 6 4 9.120 9.144 .007 83.168 83.620 6.679 o ? ? ? ? 4 6 5 2.427 2.228 .006 5.889 4.965 .362 o ? ? ? ? 4 7 0 2.018 1.812 .015 4.071 3.282 .680 o ? ? ? ? 4 7 1 9.854 9.815 .007 97.092 96.344 8.198 o ? ? ? ? 4 7 2 1.684 1.621 .008 2.836 2.627 .242 o ? ? ? ? 4 7 3 8.236 8.318 .007 67.836 69.192 5.525 o ? ? ? ? 4 7 4 1.143 1.205 .009 1.306 1.452 .124 o ? ? ? ? 4 8 0 7.530 7.644 .014 56.700 58.423 9.497 o ? ? ? ? 4 8 1 1.202 .952 .008 1.446 .906 .117 o ? ? ? ? 4 8 2 7.189 7.092 .007 51.677 50.301 4.163 o ? ? ? ? 4 8 3 .711 .780 .013 .505 .608 .073 o ? ? ? ? 4 9 0 2.208 2.408 .013 4.876 5.800 .723 o ? ? ? ? 4 9 1 7.893 7.698 .006 62.294 59.258 4.337 o ? ? ? ? 4 9 2 2.206 2.209 .006 4.867 4.881 .298 o ? ? ? ? 5 5 0 16.776 16.669 .029 281.437 277.840 88.181 o ? ? ? ? 5 5 1 1.074 1.321 .024 1.153 1.744 .322 o ? ? ? ? 5 5 2 14.977 14.862 .015 224.306 220.879 36.449 o ? ? ? ? 5 5 3 1.182 1.053 .016 1.396 1.109 .250 o ? ? ? ? 5 5 4 11.339 11.286 .014 128.565 127.373 20.456 o ? ? ? ? 5 5 5 .760 .736 .017 .577 .542 .115 o ? ? ? ? 5 6 0 .624 .369 .019 .389 .136 .087 o ? ? ? ? 5 6 1 8.817 8.751 .007 77.744 76.585 6.747 o ? ? ? ? 5 6 2 .506 .322 .014 .256 .104 .041 o ? ? ? ? 5 6 3 7.452 7.414 .008 55.533 54.970 5.044 o ? ? ? ? 5 6 4 .263 .225 .043 .069 .051 .047 o ? ? ? ? 5 7 0 6.919 7.056 .014 47.867 49.784 8.330 o ? ? ? ? 5 7 1 .012 .038 .225 .000 .001 .051 < ? ? ? ? 5 7 2 6.502 6.543 .007 42.272 42.817 3.643 o ? ? ? ? 5 7 3 .011 .019 .213 .000 .000 .045 < ? ? ? ? 5 8 0 1.156 1.313 .017 1.335 1.724 .265 o ? ? ? ? 5 8 1 9.935 9.831 .007 98.699 96.639 7.399 o ? ? ? ? 5 8 2 1.160 1.205 .007 1.346 1.452 .109 o ? ? ? ? 5 9 0 6.974 6.782 .011 48.635 45.999 6.119 o ? ? ? ? 6 6 0 9.132 9.051 .029 83.389 81.918 27.940 o ? ? ? ? 6 6 1 1.963 1.862 .017 3.853 3.467 .723 o ? ? ? ? 6 6 2 8.324 8.341 .014 69.289 69.574 11.544 o ? ? ? ? 6 6 3 1.467 1.522 .017 2.151 2.315 .410 o ? ? ? ? 6 7 0 2.220 2.402 .015 4.930 5.770 .829 o ? ? ? ? 6 7 1 9.398 9.355 .007 88.329 87.523 6.823 o ? ? ? ? 6 7 2 2.189 2.196 .007 4.793 4.823 .349 o ? ? ? ? 6 7 3 8.296 8.055 .006 68.821 64.875 5.013 o ? ? ? ? 6 8 0 6.746 6.550 .012 45.511 42.903 6.497 o ? ? ? ? 6 8 1 .896 .928 .009 .803 .861 .085 o ? ? ? ? 7 7 0 8.094 7.805 .024 65.515 60.918 18.412 o ? ? ? ? 7 7 1 .337 .148 .032 .113 .022 .051 o ? ? ? ?