#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:18 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180887 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/27/2102789.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_2102789_Fobs loop_ _publ_author_name 'Sugimoto, Kunihisa' 'Dinnebier, Robert E.' 'Hanson, Jonathan C.' _publ_section_title ; Structures of three dehydration products of bischofite from in situ synchrotron powder diffraction data (MgCl~2~·nH~2~O; n = 1, 2, 4) ; _journal_coeditor_code KD5011 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 235 _journal_page_last 242 _journal_volume 63 _journal_year 2007 _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cod_data_source_file kd5011sup3.hkl _cod_data_source_block MgCl2-4H2O loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 2 0 o 543.057 563.524 0.00 5.51152 19.55 0 2 1 o 745.908 780.430 180.00 4.39756 37.37 1 1 0 o 1633.500 1662.608 180.00 3.93794 63.39 0 0 2 o 733.886 639.115 180.00 3.64757 12.40 1 1 1 o 488.300 518.771 0.00 3.46530 30.61 0 2 2 o 3462.533 3437.838 0.00 3.04176 78.66 1 3 0 o 5269.568 5089.570 0.00 2.77004 100.00 0 4 0 o 364.543 366.501 180.00 2.75576 3.59 1 1 2 o 1649.170 1706.127 0.00 2.67599 58.38 1 3 1 o 23.758 15.805 0.00 2.58964 0.86 0 4 1 o 265.074 288.613 0.00 2.57796 4.63 0 2 3 o 597.815 514.564 0.00 2.22479 7.66 0 4 2 o 5574.627 5470.415 0.00 2.19878 67.41 1 3 2 o 1804.657 1804.770 180.00 2.20602 45.03 2 0 0 o 7076.087 7601.649 0.00 2.10808 39.64 1 1 3 o 373.341 349.614 180.00 2.06902 8.37 2 2 0 o 281.877 190.410 0.00 1.96897 2.64 1 5 0 o 34.199 53.593 0.00 1.95364 0.30 2 2 1 o 321.082 266.580 180.00 1.90095 6.25 1 5 1 o 382.562 320.094 180.00 1.88715 7.31 0 6 0 o 3824.684 4165.461 0.00 1.83717 16.47 0 0 4 o 2642.375 2748.425 0.00 1.82378 11.22 1 3 3 o 23.733 24.904 180.00 1.82745 0.43 2 0 2 o 240.037 252.130 180.00 1.82518 2.18 0 4 3 o 171.726 179.991 180.00 1.82334 1.52 0 6 1 o 119.071 39.294 0.00 1.78155 0.98 0 2 4 o 300.116 306.645 0.00 1.73145 2.22 2 2 2 o 1289.855 1363.985 0.00 1.73265 19.70 1 5 2 o 8.171 3.969 0.00 1.72218 0.11 2 4 0 o 88.738 171.114 180.00 1.67436 0.74 1 1 4 o 175.868 102.560 180.00 1.65492 2.52 0 6 2 o 65.040 34.600 180.00 1.64080 0.48 2 4 1 o 207.714 129.739 0.00 1.63192 2.90 2 2 3 o 264.549 251.077 0.00 1.53024 3.37 1 3 4 o 551.743 541.005 0.00 1.52327 6.69 1 5 3 o 291.272 286.381 0.00 1.52301 3.68 2 4 2 o 2481.991 2485.836 0.00 1.52169 29.76 0 4 4 o 19.455 16.748 0.00 1.52088 0.10 1 7 0 o 1228.369 1157.544 180.00 1.47518 7.06 0 6 3 o 13.875 61.919 180.00 1.46585 0.12 1 7 1 o 56.683 69.573 0.00 1.44592 0.65 0 2 5 o 477.136 277.428 180.00 1.41044 2.46 3 1 0 o 465.452 346.310 180.00 1.39410 2.39 2 6 0 o 2012.877 2056.644 0.00 1.38502 10.16 0 8 0 o 933.547 993.326 0.00 1.37788 2.31 2 0 4 o 1314.124 1354.266 0.00 1.37926 6.60 2 4 3 o 94.581 97.668 180.00 1.37906 0.99 3 1 1 o 95.102 112.511 0.00 1.36932 1.04 1 1 5 o 152.833 184.179 0.00 1.36814 1.56 1 7 2 o 827.508 1015.725 0.00 1.36757 8.29 2 6 1 o 18.168 23.966 0.00 1.36071 0.22 0 8 1 o 387.365 191.324 180.00 1.35394 1.88 2 2 4 o 265.373 132.521 0.00 1.33800 2.39 1 5 4 o 63.510 6.313 0.00 1.33316 0.56 3 3 0 o 956.219 1136.223 0.00 1.31265 4.43 3 1 2 o 255.718 382.165 0.00 1.30223 2.36 2 6 2 o 28.008 32.538 180.00 1.29482 0.30 0 6 4 o 801.808 909.251 0.00 1.29432 3.60 0 8 2 o 85.431 33.096 0.00 1.28898 0.36 3 3 1 o 6.092 4.823 0.00 1.29190 0.06 1 3 5 o 32.399 24.412 0.00 1.29091 0.29 0 4 5 o 156.015 80.093 0.00 1.28945 0.68 1 7 3 o 122.776 36.762 180.00 1.26125 1.01 3 3 2 o 493.551 502.231 180.00 1.23510 4.15 2 4 4 o 2.382 3.133 0.00 1.23340 0.02 0 0 6 o 3.527 125.281 0.00 1.21586 0.01 3 1 3 o 126.933 107.292 180.00 1.20944 1.04 2 6 3 o 40.047 37.922 180.00 1.20350 0.33 0 8 3 o 218.958 161.419 0.00 1.19880 0.87 0 2 6 o 193.667 228.131 0.00 1.18731 0.74 3 5 0 o 9.304 15.148 0.00 1.18507 0.03 1 9 0 o 154.470 273.673 0.00 1.17616 0.61 2 2 5 o 191.691 166.130 180.00 1.17226 1.44 3 5 1 o 109.925 111.305 180.00 1.16974 0.89 1 5 5 o 155.897 180.151 180.00 1.16900 1.19 1 1 6 o 19.245 15.340 0.00 1.16174 0.14 1 9 1 o 49.854 41.849 0.00 1.16116 0.40 3 3 3 o 9.134 8.654 180.00 1.15510 0.07 2 8 0 o 541.030 541.268 0.00 1.15336 1.93 1 7 4 o 191.252 127.167 180.00 1.14695 1.39 0 6 5 o 59.034 60.709 0.00 1.14255 0.21 2 8 1 o 99.802 119.978 180.00 1.13921 0.78