#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/09/2230954.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_2230954_Fobs loop_ _publ_author_name 'Gholizadeh, Mostafa' 'Maleki, Behrooz' 'Pourayoubi, Mehrdad' 'Kia, Mehdi' 'Notash, Behrouz' _publ_section_title ; 1,1'-(Ethane-1,2-diyl)dipyridinium bis(iodate) ; _journal_coeditor_code ZL2372 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1614 _journal_page_last o1615 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.017 _cell_angle_gamma 90.000 _cell_length_a 7.9357 _cell_length_b 10.2310 _cell_length_c 18.6041 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.7290 _[local]_cod_data_source_file zl2372Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH500 SABZVAR/GHOLIZADEH/6.10.89' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.36 _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+1/2, -z+1/2' '-x, -y, -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 4659.50 4943.26 130.10 o 4 0 0 18174.95 17934.91 157.35 o 6 0 0 31835.01 31620.90 182.95 o 8 0 0 6355.12 6413.47 111.74 o 10 0 0 1972.25 1902.97 79.52 o 2 1 0 40731.52 40138.98 240.30 o 3 1 0 365.00 348.57 49.22 o 4 1 0 22986.37 24034.86 154.27 o 5 1 0 130.52 98.27 47.47 o 6 1 0 3.43 26.56 48.24 o 7 1 0 0.14 15.55 52.21 o 8 1 0 3911.46 3857.72 58.60 o 9 1 0 2.83 39.30 54.48 o 10 1 0 1974.91 2011.98 73.37 o 0 2 0 6953.11 7055.92 140.17 o 1 2 0 176.00 204.74 70.98 o 2 2 0 177.46 182.02 46.97 o 3 2 0 49.69 121.36 65.38 o 4 2 0 758.26 820.31 47.25 o 5 2 0 159.95 195.92 43.42 o 6 2 0 907.13 909.58 49.19 o 7 2 0 79.37 115.56 45.12 o 8 2 0 150.15 171.44 51.29 o 9 2 0 4.85 17.39 58.65 o 10 2 0 58.27 98.31 77.90 o 1 3 0 2698.37 2668.85 62.03 o 2 3 0 72764.35 75183.41 249.42 o 3 3 0 4815.15 4818.84 85.43 o 4 3 0 38625.61 37721.57 156.64 o 5 3 0 640.37 658.35 50.13 o 6 3 0 11.69 193.08 73.16 o 7 3 0 4.05 241.94 67.99 o 8 3 0 6861.16 7129.74 105.46 o 9 3 0 474.36 488.11 90.48 o 10 3 0 3048.86 3064.49 116.24 o 0 4 0 37485.86 36259.88 195.51 o 1 4 0 14100.78 14303.31 344.69 o 2 4 0 15782.13 15863.96 102.97 o 3 4 0 168.09 197.79 63.66 o 4 4 0 18532.35 18795.62 118.13 o 5 4 0 3498.51 3562.50 79.74 o 6 4 0 14605.07 16016.80 118.25 o 7 4 0 2429.53 2361.38 60.07 o 8 4 0 3631.92 3631.82 94.08 o 9 4 0 39.26 100.52 85.63 o 10 4 0 242.34 367.12 98.18 o 1 5 0 855.18 859.56 65.90 o 2 5 0 4268.49 4267.07 63.68 o 3 5 0 2059.98 2111.63 56.40 o 4 5 0 3358.57 3229.31 60.67 o 5 5 0 65.92 59.79 69.18 o 6 5 0 27.59 16.57 47.53 o 7 5 0 215.21 253.67 66.38 o 8 5 0 625.11 664.29 83.33 o 9 5 0 74.94 -2.83 84.55 o 10 5 0 272.16 258.71 116.26 o 0 6 0 10338.70 9889.83 93.49 o 1 6 0 2936.32 3026.72 129.75 o 2 6 0 4332.78 4414.67 61.05 o 3 6 0 427.41 527.03 76.99 o 4 6 0 1557.07 1686.34 72.87 o 5 6 0 1020.72 1020.16 69.33 o 6 6 0 2709.01 2732.72 58.65 o 7 6 0 734.29 867.65 78.64 o 8 6 0 450.06 497.30 78.29 o 9 6 0 3.28 -68.06 90.04 o 1 7 0 7092.77 7116.65 67.58 o 2 7 0 15297.38 15172.94 167.78 o 3 7 0 15016.55 14668.57 205.34 o 4 7 0 9432.70 9476.90 95.50 o 5 7 0 2082.08 2052.83 55.93 o 6 7 0 6.21 60.55 50.22 o 7 7 0 1105.90 1242.60 82.94 o 8 7 0 2629.47 2871.71 97.75 o 9 7 0 2290.26 2043.23 114.22 o 0 8 0 16419.81 16768.14 120.62 o 1 8 0 4136.71 4044.78 86.08 o 2 8 0 1932.97 1997.05 102.32 o 3 8 0 84.18 54.21 53.81 o 4 8 0 646.82 596.14 54.60 o 5 8 0 3951.62 4169.40 80.69 o 6 8 0 3198.00 3123.97 82.23 o 7 8 0 1700.30 1654.94 82.82 o 8 8 0 678.02 824.50 97.75 o 1 9 0 2.43 27.30 49.64 o 2 9 0 2.90 34.35 49.24 o 3 9 0 84.22 89.90 50.65 o 4 9 0 0.01 0.36 51.63 o 5 9 0 46.79 134.43 72.85 o 6 9 0 9.38 31.39 55.30 o 7 9 0 80.75 107.73 67.13 o 8 9 0 18.21 -33.03 106.04 o 0 10 0 6467.12 6596.19 95.86 o 1 10 0 5785.31 5645.09 65.81 o 2 10 0 19.79 -34.85 91.79 o 3 10 0 21.82 50.06 46.74 o 4 10 0 826.84 984.26 75.45 o 5 10 0 4496.20 4492.88 89.93 o 6 10 0 1428.49 1621.76 83.77 o 7 10 0 1845.54 1961.83 106.05 o 1 11 0 1697.71 1482.76 50.61 o 2 11 0 2329.78 2240.62 77.61 o 3 11 0 5930.21 5837.46 175.13 o 4 11 0 1696.00 1635.61 68.45 o 5 11 0 1498.36 1542.26 97.75 o 6 11 0 15.20 44.87 97.47 o 0 12 0 343.19 399.00 85.49 o 1 12 0 804.23 890.92 58.86 o 2 12 0 38.81 147.46 67.08 o 3 12 0 51.32 164.75 55.83 o 4 12 0 9.85 -6.10 55.75 o 5 12 0 293.01 337.49 106.84 o 1 13 0 444.32 495.64 94.44 o 2 13 0 31.42 23.34 69.93 o 3 13 0 1017.66 1042.99 67.89 o 4 13 0 43.08 41.49 80.17 o 0 14 0 133.45 58.60 111.22 o -9 0 1 4.77 17.36 57.71 o -7 0 1 5.21 -42.70 72.11 o -5 0 1 1.70 -4.38 64.78 o 1 0 1 7.10 96.30 59.99 o 3 0 1 22.73 3.25 75.15 o 5 0 1 86.55 85.73 70.51 o 7 0 1 0.26 29.87 75.61 o 9 0 1 4.87 9.51 83.28 o -10 1 1 2175.70 2118.75 62.40 o -9 1 1 3.30 19.77 52.05 o -8 1 1 31.24 48.72 49.14 o -7 1 1 153.23 121.08 39.79 o -6 1 1 16896.61 16931.62 175.30 o -5 1 1 2703.07 2857.00 60.81 o -4 1 1 37316.21 38785.80 151.42 o -2 1 1 14015.64 15310.61 238.87 o -1 1 1 2522.70 2424.00 107.12 o 0 1 1 59314.50 61756.30 325.35 o 1 1 1 122.10 140.88 39.86 o 2 1 1 98361.47 97886.63 3128.59 o 3 1 1 202.87 217.88 50.04 o 4 1 1 70.98 106.34 49.75 o 5 1 1 461.18 524.06 56.96 o 6 1 1 22630.76 22826.86 117.25 o 7 1 1 609.97 594.21 52.95 o 8 1 1 5436.39 5412.73 82.51 o 9 1 1 1.52 -6.38 52.09 o 10 1 1 1.63 37.36 70.39 o -10 2 1 1774.03 1695.37 77.23 o -9 2 1 97.38 139.13 59.02 o -8 2 1 13897.62 14062.40 320.75 o -7 2 1 305.50 284.66 45.73 o -6 2 1 5051.34 4935.29 62.58 o -5 2 1 32.32 47.74 42.43 o -4 2 1 19318.00 19552.17 413.59 o -3 2 1 5.32 30.57 88.51 o -1 2 1 3504.44 3810.67 108.62 o 0 2 1 48912.77 52121.68 224.66 o 1 2 1 576.86 729.74 67.27 o 2 2 1 33029.80 32945.02 183.66 o 3 2 1 3619.37 3757.29 115.76 o 4 2 1 76275.91 78680.63 244.33 o 5 2 1 3107.56 3076.20 65.16 o 6 2 1 8391.17 8418.36 87.62 o 7 2 1 302.63 263.19 40.19 o 8 2 1 3503.35 3520.67 66.44 o 9 2 1 135.01 206.73 62.28 o 10 2 1 5559.42 5393.04 92.73 o -10 3 1 483.74 469.09 96.18 o -9 3 1 5.26 76.53 87.20 o -8 3 1 74.16 201.57 78.77 o -7 3 1 140.92 237.68 70.35 o -6 3 1 5603.32 5623.27 76.19 o -5 3 1 1054.32 994.80 50.86 o -4 3 1 10582.61 10913.94 101.78 o -2 3 1 1199.72 1373.90 78.49 o -1 3 1 198.26 218.84 53.85 o 0 3 1 17958.55 17688.21 256.71 o 1 3 1 5367.55 5366.62 92.54 o 2 3 1 16773.67 17731.67 225.10 o 3 3 1 374.28 323.25 49.36 o 4 3 1 65.56 143.91 58.92 o 5 3 1 1242.07 1238.81 67.89 o 6 3 1 6010.58 6113.70 91.36 o 7 3 1 512.14 426.48 71.57 o 8 3 1 2742.37 2671.58 82.94 o 9 3 1 49.02 129.21 81.45 o 10 3 1 0.87 11.85 105.36 o -10 4 1 305.20 297.62 97.02 o -9 4 1 78.86 68.16 86.81 o -8 4 1 1738.87 1683.97 87.56 o -7 4 1 238.19 421.27 69.27 o -6 4 1 98.11 286.96 72.15 o -5 4 1 33.12 107.95 45.11 o -4 4 1 767.38 632.50 46.73 o -3 4 1 1975.99 1976.76 56.28 o -2 4 1 14259.80 14567.56 193.49 o -1 4 1 1115.89 1250.06 75.95 o 0 4 1 153.05 211.07 61.13 o 1 4 1 60.44 55.59 37.06 o 2 4 1 2607.08 2702.98 53.40 o 3 4 1 1085.80 1073.45 68.78 o 4 4 1 10561.05 10431.09 86.73 o 5 4 1 771.10 758.53 53.05 o 6 4 1 280.88 299.11 73.62 o 7 4 1 0.95 13.60 68.66 o 8 4 1 493.48 672.94 77.88 o 9 4 1 154.60 156.92 81.26 o 10 4 1 383.77 507.66 97.85 o -10 5 1 1300.86 1377.91 117.42 o -9 5 1 242.28 234.82 94.06 o -8 5 1 28.50 116.21 79.26 o -7 5 1 334.57 369.63 66.21 o -6 5 1 13673.73 13967.88 106.05 o -5 5 1 4745.04 4857.00 82.71 o -4 5 1 16279.19 16970.05 112.33 o -3 5 1 1237.12 1236.95 59.28 o -2 5 1 194.19 288.09 52.77 o -1 5 1 7856.27 7947.21 156.11 o 0 5 1 37871.19 37734.52 845.36 o 1 5 1 21047.68 21342.21 310.26 o 2 5 1 20272.68 19265.14 291.01 o 3 5 1 4913.65 4705.05 67.49 o 4 5 1 1038.10 1266.18 69.67 o 5 5 1 620.76 644.38 71.08 o 6 5 1 12204.05 12209.03 99.41 o 7 5 1 2605.98 2779.17 79.27 o 8 5 1 7496.22 8313.81 106.05 o 9 5 1 542.00 641.60 87.05 o 10 5 1 34.62 204.79 101.88 o -9 6 1 1316.49 1293.79 103.09 o -8 6 1 4145.44 3717.96 74.29 o -7 6 1 1923.57 2043.35 83.18 o -6 6 1 1185.45 1164.13 71.56 o -5 6 1 30.74 19.58 46.77 o -4 6 1 5979.83 5994.50 84.96 o -3 6 1 10098.11 10100.69 94.44 o -2 6 1 28866.55 29240.69 258.66 o -1 6 1 13114.76 13042.17 79.83 o 0 6 1 5831.67 5893.82 63.45 o 1 6 1 39.69 -0.59 43.32 o 2 6 1 5607.85 5787.95 75.60 o 3 6 1 8779.42 8907.15 126.11 o 4 6 1 17587.95 18532.80 115.53 o 5 6 1 3532.04 3508.83 72.63 o 6 6 1 1969.21 1906.73 75.24 o 7 6 1 54.46 113.22 71.22 o 8 6 1 1091.05 1213.45 80.10 o 9 6 1 1025.33 915.96 76.26 o -9 7 1 0.97 144.34 95.22 o -8 7 1 41.74 129.24 81.15 o -7 7 1 25.26 68.26 73.78 o -6 7 1 114.82 113.88 50.70 o -5 7 1 56.82 96.33 67.16 o -4 7 1 95.97 79.33 68.82 o -3 7 1 26.46 37.68 51.62 o -2 7 1 19.93 12.94 51.00 o 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