#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224063.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_2224063_Fobs loop_ _publ_author_name 'Chen, Li-Zhuang' _publ_section_title ; Ethylenediammonium dichloroiodide chloride ; _journal_coeditor_code XU2588 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2625 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.164 _cell_angle_gamma 90.000 _cell_length_a 8.5654 _cell_length_b 16.2186 _cell_length_c 19.9631 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file xu2588Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 671.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 75836.65 76936.82 850.72 o 4 0 0 28370.29 28656.46 344.08 o 6 0 0 12644.97 12349.33 279.81 o 8 0 0 17631.80 18606.90 752.69 o 10 0 0 10234.02 10274.15 517.35 o 1 1 0 79012.95 71824.51 422.63 o 3 1 0 2503.67 2345.48 57.25 o 5 1 0 1996.83 1980.11 82.15 o 7 1 0 54980.15 56064.06 634.11 o 9 1 0 17165.80 17420.29 294.40 o 0 2 0 158416.33 157221.14 1151.20 o 2 2 0 2066.67 2147.02 48.96 o 4 2 0 21208.72 20249.31 265.54 o 6 2 0 2.82 119.48 46.55 o 8 2 0 1711.31 1715.40 101.13 o 10 2 0 2496.74 2513.47 216.53 o 1 3 0 38143.96 34980.35 322.26 o 3 3 0 8950.82 9169.42 105.94 o 5 3 0 6688.86 6490.73 129.26 o 7 3 0 7658.40 7787.75 165.64 o 9 3 0 4105.55 3909.53 154.79 o 0 4 0 657.75 1208.33 40.48 o 2 4 0 43274.28 42436.20 249.59 o 4 4 0 23500.74 23402.68 282.57 o 6 4 0 863.67 865.41 73.90 o 8 4 0 456.17 483.43 56.87 o 10 4 0 634.89 675.83 125.57 o 1 5 0 9991.31 10049.34 86.94 o 3 5 0 43828.29 44111.30 263.86 o 5 5 0 23901.75 24058.99 287.98 o 7 5 0 123.53 214.77 47.73 o 9 5 0 11.30 64.28 35.63 o 0 6 0 128798.22 135589.08 1098.65 o 2 6 0 837.15 791.16 36.71 o 4 6 0 10396.80 10129.95 139.82 o 6 6 0 2691.48 2473.47 124.07 o 8 6 0 7719.17 7348.12 180.52 o 10 6 0 2158.13 1753.29 383.33 o 1 7 0 150767.38 156481.17 985.33 o 3 7 0 3486.50 3431.92 74.11 o 5 7 0 1886.58 1951.45 88.76 o 7 7 0 29523.60 29993.10 517.74 o 9 7 0 10014.10 9665.70 375.53 o 2 8 0 16553.61 16739.69 202.86 o 4 8 0 21048.31 20862.59 269.67 o 6 8 0 75.77 166.79 38.12 o 8 8 0 7851.27 7710.88 206.28 o 10 8 0 3058.34 2530.42 863.16 o 1 9 0 12215.36 11901.66 149.90 o 3 9 0 2371.02 2172.88 65.03 o 5 9 0 5634.79 5422.64 129.48 o 7 9 0 13012.82 12486.25 272.11 o 9 9 0 9679.08 9096.24 624.89 o 0 10 0 88197.46 93630.53 5934.96 o 2 10 0 7989.63 8003.17 112.44 o 4 10 0 1779.70 1840.59 86.43 o 6 10 0 78.80 180.28 42.68 o 8 10 0 3958.17 3902.93 223.06 o 1 11 0 9600.32 9575.04 166.54 o 3 11 0 21345.78 21111.98 342.69 o 5 11 0 1334.66 1300.26 98.05 o 7 11 0 8318.68 8443.16 250.48 o 9 11 0 5865.72 5908.51 647.18 o 0 12 0 9409.62 9136.07 426.18 o 2 12 0 11423.50 11251.02 244.18 o 4 12 0 13693.70 14140.69 293.10 o 6 12 0 602.07 738.19 83.87 o 8 12 0 5.17 55.02 46.87 o 1 13 0 7684.53 7648.88 176.52 o 3 13 0 11919.22 11909.47 332.28 o 5 13 0 4856.86 4829.92 179.22 o 7 13 0 440.98 439.77 88.97 o 0 14 0 10858.71 10628.85 390.37 o 2 14 0 31.63 59.98 52.32 o 4 14 0 11913.52 12661.21 340.92 o 6 14 0 9.90 89.00 73.19 o 8 14 0 4535.35 4311.10 422.66 o 1 15 0 11965.38 12673.97 558.69 o 3 15 0 6074.88 5962.76 203.76 o 5 15 0 7092.66 6786.68 315.88 o 7 15 0 282.49 331.32 77.17 o 0 16 0 13649.60 13855.20 556.54 o 2 16 0 202.59 206.23 61.22 o 4 16 0 7384.47 7444.85 302.87 o 6 16 0 1023.51 915.05 110.44 o 1 17 0 4590.58 4466.62 182.72 o 3 17 0 235.31 241.88 47.84 o 5 17 0 2201.15 2180.78 186.47 o 0 18 0 7008.60 6949.48 432.29 o 2 18 0 1321.33 1247.00 106.89 o 4 18 0 16.21 62.79 48.77 o 1 19 0 781.81 818.21 104.32 o 3 19 0 2102.45 2222.08 186.56 o 0 20 0 879.15 718.20 136.15 o 2 20 0 979.92 967.43 138.27 o -9 1 1 1674.79 1707.82 150.63 o -7 1 1 10141.03 10078.31 214.04 o -5 1 1 107.61 184.65 30.85 o -3 1 1 30050.35 29227.45 293.13 o -1 1 1 2320.40 2182.69 61.37 o 1 1 1 3606.87 3215.14 71.86 o 3 1 1 6097.85 7387.60 122.37 o 5 1 1 7021.53 6727.79 128.12 o 7 1 1 9310.43 9130.25 209.60 o 9 1 1 3.42 21.29 38.64 o -10 2 1 8411.59 8350.54 333.16 o -8 2 1 3092.77 3237.03 130.54 o -6 2 1 8115.19 8180.07 164.78 o -4 2 1 80678.85 82970.12 635.66 o -2 2 1 31671.62 29333.93 172.59 o 0 2 1 135.92 184.08 23.27 o 2 2 1 3398.37 3028.52 58.25 o 4 2 1 23244.54 23220.21 218.46 o 6 2 1 56331.82 56181.63 584.76 o 8 2 1 1979.23 2035.73 125.91 o 10 2 1 2040.17 1755.11 225.29 o -9 3 1 419.23 274.85 60.04 o -7 3 1 7490.02 7345.07 150.81 o -5 3 1 14691.96 14566.78 201.33 o -3 3 1 339568.81 321616.75 1291.03 o -1 3 1 40001.75 39275.64 215.93 o 1 3 1 31009.19 29559.10 604.31 o 3 3 1 5662.50 5702.59 94.09 o 5 3 1 9306.65 9345.75 133.93 o 7 3 1 23193.71 22760.78 316.15 o 9 3 1 578.19 585.09 67.31 o -10 4 1 26275.60 27443.37 1069.15 o -8 4 1 2120.88 1971.34 135.22 o -6 4 1 1822.79 1809.44 92.85 o -4 4 1 108883.33 108382.98 694.40 o -2 4 1 29796.79 28631.08 204.09 o 0 4 1 3.02 192.94 23.93 o 2 4 1 16595.32 16406.72 150.56 o 4 4 1 35680.25 36212.64 397.64 o 6 4 1 82877.04 85043.64 851.53 o 8 4 1 166.93 139.99 49.39 o 10 4 1 6632.62 6828.26 311.14 o -9 5 1 3.82 57.72 45.06 o -7 5 1 11394.96 11945.95 256.27 o -5 5 1 1460.38 1518.38 75.22 o -3 5 1 294606.00 285867.63 1500.26 o -1 5 1 48160.81 48712.79 498.87 o 1 5 1 34089.43 34639.19 343.30 o 3 5 1 832.03 840.43 48.41 o 5 5 1 16040.22 16185.14 214.54 o 7 5 1 24704.18 25007.88 404.77 o 9 5 1 183.22 171.90 58.36 o -10 6 1 4513.51 4206.80 317.13 o -8 6 1 1177.18 1219.31 96.49 o -6 6 1 230.98 389.03 52.96 o -4 6 1 23831.32 23178.12 254.68 o -2 6 1 19277.50 18755.68 145.51 o 0 6 1 9860.67 10399.63 161.27 o 2 6 1 283.15 286.79 37.25 o 4 6 1 64254.65 62815.34 573.53 o 6 6 1 59602.42 60958.57 886.67 o 8 6 1 1275.26 1503.34 112.87 o 10 6 1 112.20 158.61 88.18 o -9 7 1 90.28 252.82 73.32 o -7 7 1 388.54 470.38 61.31 o -5 7 1 2510.21 2347.69 105.52 o -3 7 1 70977.45 70732.54 491.72 o -1 7 1 50289.16 52846.83 530.66 o 1 7 1 6633.92 6609.66 133.27 o 3 7 1 4489.57 4034.60 108.48 o 5 7 1 10874.64 11119.22 180.03 o 7 7 1 8590.70 8892.66 209.00 o 9 7 1 431.33 370.53 57.60 o -10 8 1 1551.55 1248.73 351.30 o -8 8 1 6943.70 6583.75 178.25 o -6 8 1 9355.00 9688.47 189.49 o -4 8 1 168.46 296.83 42.54 o -2 8 1 2548.45 2572.45 66.93 o 0 8 1 9814.00 9819.54 226.35 o 2 8 1 18.39 68.97 46.43 o 4 8 1 10014.32 9832.19 155.11 o 6 8 1 2681.92 2577.24 106.15 o 8 8 1 191.66 180.09 47.69 o 10 8 1 323.85 457.95 185.09 o -9 9 1 46.60 65.51 59.86 o -7 9 1 13022.57 13098.85 249.30 o -5 9 1 286.93 312.48 45.42 o -3 9 1 7857.14 7873.27 130.90 o -1 9 1 1321.44 1357.20 61.42 o 1 9 1 8879.24 9211.00 117.17 o 3 9 1 217.10 461.76 49.79 o 5 9 1 9200.02 8702.16 171.28 o 7 9 1 6792.76 6508.20 209.85 o 9 9 1 635.09 616.48 107.73 o -8 10 1 3540.28 3378.75 215.55 o -6 10 1 5170.40 5092.76 172.65 o -4 10 1 25632.87 25439.07 434.59 o -2 10 1 24892.63 25492.27 310.35 o 0 10 1 14767.42 15063.94 321.85 o 2 10 1 13865.54 13525.97 232.79 o 4 10 1 425.00 564.22 88.37 o 6 10 1 4127.18 3844.35 149.72 o 8 10 1 73.52 61.27 54.37 o -9 11 1 17.95 40.88 112.48 o -7 11 1 9613.09 9376.27 279.26 o -5 11 1 473.98 398.29 48.03 o -3 11 1 34715.38 34948.77 480.85 o -1 11 1 8.66 89.61 34.41 o 1 11 1 23365.68 23740.99 434.49 o 3 11 1 7822.97 7381.87 217.61 o 5 11 1 5482.41 5237.95 166.57 o 7 11 1 3179.00 3084.44 236.66 o 9 11 1 5229.18 5638.74 669.79 o -8 12 1 2206.24 2009.10 282.19 o -6 12 1 5689.89 5447.24 197.23 o -4 12 1 11697.58 11331.39 249.87 o -2 12 1 26544.56 27672.70 348.78 o 0 12 1 3417.10 3473.78 123.35 o 2 12 1 22081.46 21855.16 357.21 o 4 12 1 8359.01 7954.30 209.58 o 6 12 1 20456.76 20895.34 436.62 o 8 12 1 16.07 70.70 59.88 o -7 13 1 1725.44 1739.71 152.89 o -5 13 1 1011.74 1094.25 108.50 o -3 13 1 50571.63 52523.95 637.52 o -1 13 1 16708.64 17109.16 289.36 o 1 13 1 3527.54 3525.26 142.17 o 3 13 1 1132.38 1081.43 86.32 o 5 13 1 17944.29 18033.91 396.38 o 7 13 1 8136.46 8270.60 476.29 o -8 14 1 101.77 130.80 88.61 o -6 14 1 659.20 752.53 106.53 o -4 14 1 5721.23 5544.55 188.87 o -2 14 1 9404.42 9478.19 241.38 o 0 14 1 7353.56 7160.74 206.06 o 2 14 1 4.54 -3.46 53.16 o 4 14 1 14574.67 14679.15 309.50 o 6 14 1 17675.91 18034.05 386.07 o 8 14 1 64.45 150.96 43.65 o -7 15 1 1182.51 928.78 153.18 o -5 15 1 86.99 179.21 50.25 o -3 15 1 9835.56 9283.31 265.95 o -1 15 1 10931.06 11181.71 379.87 o 1 15 1 104.74 100.18 48.61 o 3 15 1 488.27 518.05 71.54 o 5 15 1 576.58 637.32 91.24 o 7 15 1 370.59 237.51 77.47 o -6 16 1 2864.72 2824.05 206.87 o -4 16 1 0.69 54.17 45.31 o -2 16 1 837.12 872.71 99.82 o 0 16 1 2396.06 2553.51 186.69 o 2 16 1 919.93 917.53 92.61 o 4 16 1 1639.33 1455.42 133.83 o 6 16 1 327.95 333.63 52.91 o -5 17 1 495.47 425.93 70.41 o -3 17 1 37.11 55.49 38.89 o -1 17 1 3568.76 3715.25 162.52 o 1 17 1 10294.67 10847.18 336.56 o 3 17 1 2645.11 2501.10 140.84 o 5 17 1 1328.77 1240.86 135.43 o -4 18 1 1098.80 1220.60 144.24 o -2 18 1 2064.59 2253.89 144.37 o 0 18 1 6775.91 7531.98 363.21 o 2 18 1 13686.76 13830.85 455.86 o 4 18 1 1726.72 1491.87 134.76 o -3 19 1 1748.57 1506.05 198.72 o -1 19 1 25.79 102.15 73.24 o 1 19 1 8723.46 8936.49 370.45 o 3 19 1 1758.97 1908.54 193.65 o -2 20 1 5200.80 5364.45 218.12 o 0 20 1 527.31 560.11 96.62 o 2 20 1 3184.34 3237.35 244.03 o -10 0 2 6485.49 6476.46 350.44 o -8 0 2 1190.84 1174.27 105.01 o -6 0 2 83991.18 84465.60 1663.45 o -4 0 2 94623.75 96825.13 1105.30 o -2 0 2 14099.68 13155.01 128.16 o 2 0 2 78126.94 72065.56 493.53 o 4 0 2 99586.13 98274.88 1516.27 o 6 0 2 603.46 622.13 92.83 o 8 0 2 442.58 345.01 52.58 o -11 1 2 745.97 731.41 106.64 o -9 1 2 883.45 768.14 109.46 o -7 1 2 34017.53 35234.11 474.38 o -5 1 2 13994.77 14238.21 173.03 o -3 1 2 1200.19 1200.03 64.81 o -1 1 2 10003.72 9924.31 67.73 o 1 1 2 22146.26 23509.71 302.52 o 3 1 2 450286.22 423430.56 1523.34 o 5 1 2 11919.21 11727.46 176.06 o 7 1 2 16587.59 17001.03 258.40 o 9 1 2 689.35 580.40 78.29 o -10 2 2 938.50 973.66 121.73 o -8 2 2 2491.85 2511.03 111.48 o -6 2 2 61763.72 61654.89 636.16 o -4 2 2 62840.47 62943.55 470.10 o -2 2 2 1408.39 1488.58 69.15 o 0 2 2 13.40 58.36 13.88 o 2 2 2 19510.64 17939.33 156.77 o 4 2 2 34041.37 34637.56 283.78 o 6 2 2 1500.26 1637.22 190.34 o 8 2 2 4316.08 4305.58 155.55 o 10 2 2 5208.76 4580.94 488.06 o -9 3 2 309.96 359.35 85.04 o -7 3 2 10182.02 10103.48 261.60 o -5 3 2 9724.53 10090.94 166.28 o -3 3 2 8789.11 8900.38 114.53 o -1 3 2 100.04 257.53 41.24 o 1 3 2 36112.69 37063.91 268.52 o 3 3 2 49628.59 47322.29 271.81 o 5 3 2 27.25 37.01 27.59 o 7 3 2 644.27 839.62 86.41 o 9 3 2 412.85 376.10 57.09 o -10 4 2 218.86 265.65 100.64 o -8 4 2 155.95 151.64 42.59 o -6 4 2 5240.49 5304.42 120.13 o -4 4 2 5667.06 5692.47 99.80 o -2 4 2 13.24 41.38 26.53 o 0 4 2 13518.88 13903.08 132.67 o 2 4 2 1411.13 1405.04 54.79 o 4 4 2 2476.42 2364.21 69.39 o 6 4 2 4340.08 4391.49 130.26 o 8 4 2 3049.11 3033.48 168.92 o 10 4 2 1463.27 1401.03 198.17 o -9 5 2 299.14 280.78 64.06 o -7 5 2 9731.17 9626.76 193.76 o -5 5 2 12622.73 12570.79 178.51 o -3 5 2 198.30 310.08 62.45 o -1 5 2 5414.96 5665.57 77.71 o 1 5 2 4497.28 4787.61 133.22 o 3 5 2 16877.84 16572.19 167.92 o 5 5 2 266.33 315.42 36.12 o 7 5 2 18707.90 19286.71 352.03 o 9 5 2 126.13 171.92 60.11 o -10 6 2 3582.45 3115.13 220.75 o -8 6 2 2177.37 2130.77 128.74 o -6 6 2 20041.01 19058.39 293.73 o -4 6 2 12935.63 12815.64 194.50 o -2 6 2 3775.97 3682.94 77.56 o 0 6 2 13367.04 12852.48 192.22 o 2 6 2 47779.19 47860.54 239.21 o 4 6 2 57572.96 56741.66 705.88 o 6 6 2 4566.42 4684.72 124.00 o 8 6 2 3794.42 4164.57 203.84 o 10 6 2 5178.73 3601.60 815.88 o -9 7 2 3097.78 2979.98 206.84 o -7 7 2 10054.19 9609.19 216.18 o -5 7 2 8051.96 7866.45 128.68 o -3 7 2 182.52 290.79 51.48 o -1 7 2 16631.21 17082.00 231.03 o 1 7 2 6839.54 7467.02 175.60 o 3 7 2 132484.64 130670.10 881.06 o 5 7 2 6165.99 5933.03 121.40 o 7 7 2 6305.78 6259.16 189.57 o 9 7 2 324.51 276.44 72.33 o -10 8 2 5492.37 4547.94 1720.66 o -8 8 2 12.87 64.30 43.97 o -6 8 2 49386.40 48869.77 552.88 o -4 8 2 22057.80 21717.93 267.06 o -2 8 2 36334.77 36828.69 321.25 o 0 8 2 3963.55 4061.94 84.93 o 2 8 2 31717.38 31981.97 442.41 o 4 8 2 42390.33 42211.22 417.43 o 6 8 2 4679.14 4523.52 138.54 o 8 8 2 2693.43 2659.81 183.78 o -9 9 2 117.43 165.46 81.32 o -7 9 2 17541.67 17293.50 373.12 o -5 9 2 17185.33 16909.06 282.53 o -3 9 2 2649.34 2620.02 72.23 o -1 9 2 13662.75 14033.32 241.33 o 1 9 2 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