#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220381.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_2220381_Fobs loop_ _publ_author_name 'Khelifi, Mabrouk' 'Zouari, Ridha' 'Ben Salah, Abdelhamid' _publ_section_title ; Redetermination of K~4~[Bi~2~Cl~10~]·4H~2~O ; _journal_coeditor_code WM2201 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i80 _journal_volume 64 _journal_year 2008 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.4310 _cell_length_b 21.8444 _cell_length_c 12.2561 _exptl_crystal_F_000 1808.00 _reflns_d_resolution_high 0.6329 _[local]_cod_data_source_file wm2201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' data3 K2BiCl5.2H2O in Pnma' _shelx_refln_list_code 4 _shelx_F_calc_maximum 966.98 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 458.12 233.00 40.34 o 4 0 0 97469.74 94794.88 2603.15 o 6 0 0 10814.32 10890.74 366.22 o 8 0 0 61851.14 66355.64 2447.54 o 10 0 0 14894.13 15210.38 776.20 o 12 0 0 6261.22 7029.65 578.67 o 2 1 0 171264.80 139674.20 5806.66 o 4 1 0 1809.43 1820.61 64.26 o 6 1 0 65231.53 65683.21 985.49 o 8 1 0 6287.81 6865.64 395.61 o 10 1 0 33693.99 36122.93 1050.99 o 12 1 0 1697.24 2017.85 283.59 o 0 2 0 50207.49 -2.31 2.31 o 2 2 0 4366.28 4640.43 133.72 o 4 2 0 14276.89 15816.45 410.29 o 6 2 0 82.90 133.41 58.37 o 8 2 0 2550.04 2711.28 158.08 o 10 2 0 1156.85 1271.16 206.20 o 12 2 0 1814.80 1642.97 364.80 o 2 3 0 2283.06 2699.41 78.84 o 4 3 0 46.85 25.92 28.19 o 6 3 0 9317.55 10013.56 193.83 o 8 3 0 5041.82 5107.17 227.56 o 10 3 0 4099.40 5044.69 305.53 o 12 3 0 25.89 -231.33 231.33 o 0 4 0 155096.77 117529.41 3232.44 o 2 4 0 741.14 904.40 32.92 o 4 4 0 118093.85 115521.57 1834.51 o 6 4 0 5584.63 5423.92 129.63 o 8 4 0 84138.72 86547.38 1591.50 o 10 4 0 2882.85 2696.81 243.13 o 12 4 0 5215.31 5933.86 381.39 o 2 5 0 499367.69 393564.91 6816.61 o 4 5 0 12693.89 12125.37 253.30 o 6 5 0 181766.91 176950.69 2812.12 o 8 5 0 12928.68 13099.00 320.61 o 10 5 0 9459.28 10243.65 443.31 o 12 5 0 5552.31 5549.74 391.94 o 0 6 0 85286.30 85916.92 1372.76 o 2 6 0 14343.30 14763.11 193.65 o 4 6 0 45265.05 46905.14 793.26 o 6 6 0 5504.16 5603.84 159.08 o 8 6 0 105338.13 110490.49 2005.20 o 10 6 0 2101.90 2057.71 237.54 o 12 6 0 7682.35 8157.63 463.98 o 2 7 0 37846.73 40651.90 513.48 o 4 7 0 723.24 753.41 62.40 o 6 7 0 14154.22 14165.48 270.19 o 8 7 0 4557.87 4671.26 329.32 o 10 7 0 1412.64 1629.31 222.73 o 12 7 0 91.76 -238.14 242.80 o 0 8 0 24864.51 28008.64 592.32 o 2 8 0 5910.26 5829.34 91.11 o 4 8 0 1685.70 2044.38 124.99 o 6 8 0 74.78 92.62 51.76 o 8 8 0 2559.55 2532.89 133.14 o 10 8 0 509.76 491.80 180.37 o 12 8 0 1804.94 1914.35 433.31 o 2 9 0 219954.27 210242.02 2780.42 o 4 9 0 201.89 417.24 76.82 o 6 9 0 48538.00 48905.64 806.55 o 8 9 0 4878.46 4817.12 178.13 o 10 9 0 19337.28 20596.96 567.10 o 12 9 0 2166.58 2065.77 288.68 o 0 10 0 935049.38 644177.75 18705.77 o 2 10 0 736.84 982.42 73.30 o 4 10 0 70854.18 73949.96 1462.31 o 6 10 0 11987.72 11643.73 231.83 o 8 10 0 47591.39 47198.53 1047.47 o 10 10 0 10537.46 11349.81 527.12 o 12 10 0 6845.45 7113.27 914.61 o 2 11 0 64766.92 67117.73 902.93 o 4 11 0 2108.14 2259.31 72.04 o 6 11 0 47576.18 46485.97 768.43 o 8 11 0 3626.30 3855.80 166.00 o 10 11 0 27380.49 29723.69 1010.05 o 12 11 0 1102.10 626.14 343.59 o 0 12 0 124180.51 120164.01 2926.07 o 2 12 0 3887.48 4110.82 71.94 o 4 12 0 18156.71 18888.49 327.22 o 6 12 0 617.83 722.33 61.41 o 8 12 0 1175.11 1178.45 109.80 o 10 12 0 1750.99 1798.02 220.31 o 12 12 0 366.08 347.55 257.74 o 2 13 0 5766.35 6343.54 113.30 o 4 13 0 110.22 155.92 41.81 o 6 13 0 3971.46 3662.76 113.89 o 8 13 0 1512.69 1780.54 123.89 o 10 13 0 2058.91 2069.68 191.23 o 12 13 0 57.50 -237.07 237.07 o 0 14 0 122944.62 120728.56 3401.11 o 2 14 0 857.58 868.63 42.25 o 4 14 0 77814.00 76747.76 1217.92 o 6 14 0 2371.69 2400.20 162.03 o 8 14 0 38422.75 38676.13 765.00 o 10 14 0 2662.78 2529.85 204.99 o 12 14 0 2445.12 1978.76 450.70 o 2 15 0 120676.78 118684.05 1721.89 o 4 15 0 8307.55 8364.93 169.68 o 6 15 0 84625.57 84579.55 1529.13 o 8 15 0 8132.96 7537.47 235.86 o 10 15 0 10317.74 10601.93 373.73 o 0 16 0 44839.64 44354.18 942.16 o 2 16 0 2815.30 2995.43 103.50 o 4 16 0 24496.22 25176.15 489.77 o 6 16 0 1871.18 2044.13 100.66 o 8 16 0 55152.28 54677.53 1041.03 o 10 16 0 1026.11 728.51 202.40 o 2 17 0 36677.54 37237.71 641.22 o 4 17 0 247.84 317.18 62.79 o 6 17 0 8383.39 7962.14 256.07 o 8 17 0 2085.73 1896.39 259.78 o 10 17 0 161.18 498.69 261.52 o 0 18 0 25504.33 25261.32 548.77 o 2 18 0 4.39 20.59 43.07 o 4 18 0 3828.32 3978.93 167.51 o 6 18 0 16.63 68.60 147.65 o 8 18 0 599.63 440.90 128.70 o 10 18 0 228.98 239.61 185.08 o 2 19 0 82228.10 77208.05 1625.40 o 4 19 0 686.15 776.63 108.75 o 6 19 0 20953.92 20210.55 739.04 o 8 19 0 2951.96 2661.97 189.12 o 10 19 0 9063.67 8837.73 440.50 o 0 20 0 152912.39 148366.30 3059.45 o 2 20 0 64.36 71.36 95.15 o 4 20 0 26189.72 25310.07 591.10 o 6 20 0 5399.43 5174.90 214.27 o 8 20 0 23875.78 23865.15 1002.23 o 10 20 0 4071.76 4071.98 731.34 o 2 21 0 34668.61 33858.26 748.77 o 4 21 0 135.88 124.63 99.70 o 6 21 0 22671.77 21581.30 547.74 o 8 21 0 1064.51 1344.11 195.15 o 10 21 0 9457.14 10169.32 1874.78 o 0 22 0 50559.91 48726.23 1777.06 o 2 22 0 1416.68 1378.36 88.94 o 4 22 0 6538.58 6294.59 306.04 o 6 22 0 124.18 129.28 101.69 o 8 22 0 585.87 721.69 196.14 o 10 22 0 1221.70 1086.38 294.21 o 2 23 0 9515.49 9411.86 257.63 o 4 23 0 213.53 138.87 81.93 o 6 23 0 1904.73 1615.24 140.10 o 8 23 0 303.96 498.34 179.44 o 0 24 0 32380.11 31379.20 1176.13 o 2 24 0 1078.51 996.19 87.69 o 4 24 0 22953.82 22620.51 551.72 o 6 24 0 1852.44 2007.49 156.60 o 8 24 0 14017.82 13684.04 694.83 o 2 25 0 28835.50 26084.65 630.77 o 4 25 0 2397.86 2527.56 282.47 o 6 25 0 26034.20 25408.09 773.05 o 8 25 0 2212.53 2597.75 252.62 o 0 26 0 24737.89 23526.75 908.35 o 2 26 0 147.71 239.83 77.76 o 4 26 0 14904.52 15023.66 405.45 o 6 26 0 375.18 216.91 194.40 o 8 26 0 14777.72 15403.24 577.26 o 2 27 0 8019.55 7820.97 239.08 o 4 27 0 51.35 74.51 110.01 o 6 27 0 2768.73 2927.83 380.10 o 0 28 0 10602.06 9772.09 441.66 o 2 28 0 285.46 497.01 90.26 o 4 28 0 3302.62 3879.67 218.69 o 6 28 0 54.20 211.08 147.99 o 2 29 0 15398.03 14853.26 458.38 o 4 29 0 820.90 949.86 276.12 o 6 29 0 6997.03 7336.45 354.24 o 0 30 0 32717.84 31626.80 1210.21 o 2 30 0 96.22 223.90 205.53 o 4 30 0 9881.05 9708.90 374.54 o 2 31 0 14828.20 14678.66 592.24 o 4 31 0 40.23 27.78 128.11 o 0 32 0 6320.01 6406.46 354.02 o 2 32 0 271.61 351.04 119.15 o 2 33 0 2965.66 3378.85 264.99 o 1 0 1 140215.66 -5.32 5.32 o 2 0 1 571.36 1387.59 90.01 o 3 0 1 52901.41 52655.50 845.81 o 4 0 1 1820.27 2091.55 73.84 o 5 0 1 95884.43 93998.05 1380.21 o 6 0 1 175.58 137.06 45.10 o 7 0 1 39717.46 42436.61 730.23 o 8 0 1 5972.04 5951.61 235.91 o 9 0 1 10399.05 11115.14 652.40 o 10 0 1 39.60 -91.14 400.97 o 11 0 1 17247.58 18866.96 666.40 o 12 0 1 256.50 165.49 224.73 o 0 1 1 260.81 -1.97 1.97 o 2 1 1 0.73 68.85 19.52 o 3 1 1 16075.21 16001.43 190.83 o 4 1 1 436.65 463.48 24.87 o 5 1 1 134569.92 131020.84 1348.20 o 6 1 1 11670.08 12157.13 170.58 o 7 1 1 10788.80 11032.35 162.93 o 8 1 1 102.42 25.50 71.34 o 9 1 1 35456.29 36307.27 726.01 o 10 1 1 1826.82 2173.52 162.56 o 11 1 1 894.84 1042.23 157.68 o 12 1 1 0.85 -154.18 154.18 o 1 2 1 14020.85 12823.46 561.55 o 2 2 1 993.38 941.76 36.09 o 3 2 1 5745.47 6287.63 84.48 o 4 2 1 1264.55 1341.55 36.11 o 5 2 1 2969.61 2986.06 65.03 o 6 2 1 1662.94 1552.07 49.73 o 7 2 1 15433.52 16430.61 243.61 o 8 2 1 0.67 48.70 64.64 o 9 2 1 291.32 227.02 156.93 o 10 2 1 923.57 1117.18 211.47 o 11 2 1 3002.73 3164.87 215.84 o 12 2 1 0.79 -162.25 162.25 o 1 3 1 30156.61 30780.20 389.86 o 2 3 1 1139.40 1454.86 28.10 o 3 3 1 3485.51 3578.35 76.52 o 4 3 1 1564.09 1660.09 40.67 o 5 3 1 15813.71 16911.10 199.54 o 6 3 1 51.71 49.95 30.43 o 7 3 1 476.29 485.17 51.03 o 8 3 1 13.30 -1.13 60.39 o 9 3 1 7495.39 8043.92 300.87 o 10 3 1 266.20 151.25 122.59 o 11 3 1 27.04 -88.02 141.81 o 12 3 1 5.30 -35.73 166.62 o 1 4 1 129166.91 116355.44 1521.72 o 2 4 1 2555.71 2562.74 37.47 o 3 4 1 98559.27 100175.48 1068.83 o 4 4 1 2055.86 2143.98 53.72 o 5 4 1 13739.73 13307.23 163.58 o 6 4 1 390.24 367.73 37.74 o 7 4 1 50345.13 51818.12 687.99 o 8 4 1 1006.29 980.60 76.90 o 9 4 1 4026.05 4420.67 164.73 o 10 4 1 63.52 72.49 120.12 o 11 4 1 10805.87 11384.16 343.18 o 12 4 1 0.23 -182.31 182.31 o 0 5 1 7626.40 7446.43 164.28 o 1 5 1 167632.50 152715.06 1708.02 o 2 5 1 188842.22 179742.36 1747.07 o 3 5 1 121503.70 119691.28 1269.71 o 4 5 1 803.17 808.76 31.10 o 5 5 1 19310.00 21052.79 252.71 o 6 5 1 4469.98 4653.25 94.08 o 7 5 1 25738.17 25615.86 367.52 o 8 5 1 114.42 57.65 67.43 o 9 5 1 31432.76 33253.75 607.72 o 10 5 1 287.59 171.60 123.14 o 11 5 1 1992.66 2220.55 277.78 o 12 5 1 111.66 -184.62 184.62 o 1 6 1 77332.48 77391.71 729.02 o 2 6 1 1076.18 974.09 20.84 o 3 6 1 133987.02 134214.16 1407.48 o 4 6 1 7.63 18.77 18.97 o 5 6 1 3587.96 3510.58 67.39 o 6 6 1 50.49 30.02 35.52 o 7 6 1 74660.12 75799.45 982.21 o 8 6 1 1822.29 1955.47 87.00 o 9 6 1 2256.31 2454.96 122.54 o 10 6 1 113.61 -8.36 120.99 o 11 6 1 13250.51 14081.66 400.81 o 12 6 1 22.86 -164.22 164.22 o 0 7 1 3179.78 3623.66 64.78 o 1 7 1 15692.42 17104.16 161.30 o 2 7 1 2184.61 2316.63 32.85 o 3 7 1 10195.45 11060.74 121.98 o 4 7 1 2251.93 2396.38 48.01 o 5 7 1 2215.93 2350.41 53.73 o 6 7 1 314.69 352.83 38.86 o 7 7 1 2029.09 2078.34 69.89 o 8 7 1 304.29 281.54 61.40 o 9 7 1 2303.10 2598.64 137.82 o 10 7 1 77.25 -42.67 118.10 o 11 7 1 15.68 -122.16 146.66 o 12 7 1 5.70 -170.92 170.92 o 1 8 1 12217.02 12713.27 136.27 o 2 8 1 275.18 270.56 13.44 o 3 8 1 13367.64 14503.66 162.25 o 4 8 1 692.47 727.84 28.26 o 5 8 1 1637.39 1616.35 44.19 o 6 8 1 670.19 681.33 48.92 o 7 8 1 17277.38 17919.11 263.38 o 8 8 1 171.80 191.32 60.45 o 9 8 1 203.36 235.73 95.40 o 10 8 1 580.31 679.95 119.71 o 11 8 1 3347.92 3894.48 218.75 o 12 8 1 14.98 -172.92 205.77 o 0 9 1 863.81 796.57 26.73 o 1 9 1 68097.05 69460.66 680.54 o 2 9 1 444.76 622.26 17.92 o 3 9 1 42963.33 44098.36 441.99 o 4 9 1 11.61 38.02 18.36 o 5 9 1 63965.80 64628.84 735.14 o 6 9 1 1593.94 1600.23 52.35 o 7 9 1 15032.88 15054.23 223.27 o 8 9 1 5.59 -55.22 57.31 o 9 9 1 18044.03 18920.92 331.13 o 10 9 1 1392.61 1409.08 167.55 o 11 9 1 899.57 1136.58 168.76 o 12 9 1 2.02 -166.85 166.85 o 1 10 1 73758.16 74747.37 706.65 o 2 10 1 289.76 336.44 17.38 o 3 10 1 58139.76 60912.80 604.62 o 4 10 1 2567.09 2783.99 57.98 o 5 10 1 52223.74 51214.68 588.59 o 6 10 1 92.76 121.02 34.48 o 7 10 1 44915.46 46234.98 582.19 o 8 10 1 2781.21 3013.42 114.43 o 9 10 1 7118.50 7524.89 188.09 o 10 10 1 94.05 36.92 115.71 o 11 10 1 16436.55 18726.44 474.42 o 12 10 1 180.52 -110.25 167.92 o 0 11 1 2095.13 2256.88 67.64 o 1 11 1 83696.68 83698.84 764.36 o 2 11 1 858.86 927.22 22.30 o 3 11 1 6547.26 6989.87 87.58 o 4 11 1 1139.54 1239.62 35.89 o 5 11 1 106000.38 104636.16 1240.04 o 6 11 1 13355.05 13431.67 183.79 o 7 11 1 5831.65 5751.63 120.02 o 8 11 1 95.72 46.12 60.98 o 9 11 1 32073.47 32184.42 473.09 o 10 11 1 1334.81 1423.24 123.54 o 11 11 1 617.72 691.14 161.06 o 12 11 1 1.36 -166.37 166.37 o 1 12 1 13251.01 13878.44 134.30 o 2 12 1 399.55 415.80 17.22 o 3 12 1 421.40 621.62 36.18 o 4 12 1 15.46 167.37 53.76 o 5 12 1 7665.16 7695.23 122.94 o 6 12 1 887.05 940.42 50.40 o 7 12 1 1798.03 1878.66 70.56 o 8 12 1 408.18 575.21 67.76 o 9 12 1 581.43 607.80 82.93 o 10 12 1 341.61 106.82 104.50 o 11 12 1 967.44 924.49 173.31 o 12 12 1 1.92 -196.56 196.56 o 0 13 1 1110.98 994.34 26.62 o 1 13 1 20192.34 20677.35 203.93 o 2 13 1 2802.18 2962.47 44.56 o 3 13 1 5288.01 5425.15 67.76 o 4 13 1 613.99 583.47 30.26 o 5 13 1 6664.90 7097.05 115.60 o 6 13 1 29.71 48.43 38.82 o 7 13 1 700.32 800.32 61.65 o 8 13 1 3.42 -41.28 59.14 o 9 13 1 3748.46 3897.37 128.81 o 10 13 1 87.62 -100.84 100.84 o 11 13 1 19.08 -144.58 144.58 o 12 13 1 1.43 -189.83 189.83 o 1 14 1 67511.87 67789.33 645.99 o 2 14 1 600.11 659.34 21.36 o 3 14 1 39309.99 40109.36 422.39 o 4 14 1 2569.57 2582.51 81.96 o 5 14 1 15525.75 15253.28 200.31 o 6 14 1 192.46 165.95 40.66 o 7 14 1 20033.73 20255.92 303.19 o 8 14 1 302.52 193.91 64.32 o 9 14 1 3895.86 3961.68 128.55 o 10 14 1 6.96 -98.85 98.85 o 11 14 1 6594.98 6389.96 272.08 o 12 14 1 14.37 -358.19 358.19 o 0 15 1 3025.08 2967.16 59.68 o 1 15 1 72383.07 73214.70 721.78 o 2 15 1 23974.32 24489.18 264.87 o 3 15 1 43791.04 44275.79 488.90 o 4 15 1 699.06 713.09 35.96 o 5 15 1 33035.55 33108.02 417.68 o 6 15 1 2287.81 2208.64 78.16 o 7 15 1 9823.38 9770.39 178.63 o 8 15 1 0.54 10.15 64.64 o 9 15 1 28376.79 29187.11 439.07 o 10 15 1 10.67 -48.43 115.27 o 11 15 1 1322.10 1605.85 184.01 o 1 16 1 39313.68 39901.53 498.47 o 2 16 1 512.26 568.76 29.43 o 3 16 1 65628.99 65499.41 789.74 o 4 16 1 47.86 86.59 34.45 o 5 16 1 4071.14 4030.93 101.47 o 6 16 1 9.71 5.99 45.97 o 7 16 1 39218.08 38094.31 527.93 o 8 16 1 460.33 529.82 74.41 o 9 16 1 1243.77 1403.73 98.91 o 10 16 1 19.57 -48.60 114.93 o 11 16 1 7715.47 7537.37 697.26 o 0 17 1 2693.35 2684.42 84.46 o 1 17 1 7168.48 7311.44 116.01 o 2 17 1 4919.97 5093.26 79.63 o 3 17 1 7923.47 8158.85 132.95 o 4 17 1 2002.61 1854.67 65.86 o 5 17 1 478.48 687.10 55.58 o 6 17 1 229.97 199.88 53.08 o 7 17 1 2968.54 2972.59 105.62 o 8 17 1 569.59 487.00 89.66 o 9 17 1 338.49 288.19 97.16 o 10 17 1 1.59 -123.29 123.29 o 11 17 1 16.33 -214.59 214.59 o 1 18 1 8697.23 8790.94 138.34 o 2 18 1 150.14 134.63 27.63 o 3 18 1 3803.00 3551.87 94.14 o 4 18 1 15.94 59.07 43.99 o 5 18 1 3327.26 3331.67 106.95 o 6 18 1 175.86 281.41 71.44 o 7 18 1 3064.25 3142.51 135.88 o 8 18 1 0.25 -28.06 85.83 o 9 18 1 225.75 254.14 119.75 o 10 18 1 63.45 -119.72 148.66 o 11 18 1 1121.14 920.18 341.50 o 0 19 1 101.66 73.99 33.27 o 1 19 1 27662.59 27471.53 365.97 o 2 19 1 27.45 42.08 44.64 o 3 19 1 17388.49 16709.36 283.82 o 4 19 1 105.05 107.98 45.84 o 5 19 1 23201.50 21931.05 375.06 o 6 19 1 375.84 347.73 68.08 o 7 19 1 7989.19 7505.73 208.95 o 8 19 1 0.62 -34.48 92.57 o 9 19 1 9435.41 9295.06 391.42 o 10 19 1 445.97 299.37 177.94 o 11 19 1 655.62 402.10 230.39 o 1 20 1 27473.34 27057.45 388.96 o 2 20 1 88.29 100.02 33.45 o 3 20 1 38735.36 37648.00 587.06 o 4 20 1 1365.77 1462.07 101.87 o 5 20 1 13990.99 13845.69 262.29 o 6 20 1 92.44 -5.66 64.98 o 7 20 1 33097.16 31620.27 540.24 o 8 20 1 266.67 281.10 98.44 o 9 20 1 2811.25 2774.92 178.08 o 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