#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218956.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_2218956_Fobs loop_ _publ_author_name 'Arshad, Muhammad Nadeem' 'Khan, Islam Ullah' 'Ahmad, Saeed' 'Shafiq, Muhammad' 'Stoeckli-Evans, Helen' _publ_section_title ; Potassium 2-iodobenzenesulfonate monohydrate ; _journal_coeditor_code CS2082 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m994 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.260 _cell_angle_gamma 90.000 _cell_length_a 13.8993 _cell_length_b 9.0678 _cell_length_c 8.1654 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7268 _[local]_cod_data_source_file cs2082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NT129208 IN P21/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 265.87 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 6225.49 8457.72 141.42 o 3 0 0 23250.42 24808.98 346.17 o 4 0 0 4310.21 5249.38 60.05 o 5 0 0 36653.06 40823.78 459.62 o 6 0 0 8374.47 8100.39 118.75 o 7 0 0 20021.38 20645.39 249.24 o 8 0 0 798.18 773.65 30.40 o 9 0 0 5465.38 5788.80 105.22 o 10 0 0 2997.87 3124.96 58.19 o 11 0 0 4491.42 4441.07 76.03 o 12 0 0 624.52 636.40 30.54 o 13 0 0 1120.66 1120.04 87.35 o 14 0 0 108.61 196.43 27.01 o 15 0 0 2.73 6.39 20.82 o 16 0 0 1344.91 1452.00 60.08 o 17 0 0 87.20 88.60 74.77 o 18 0 0 396.34 385.49 51.93 o 19 0 0 1.40 3.56 34.47 o 1 1 0 15153.73 16668.12 173.14 o 2 1 0 8246.77 9256.77 70.81 o 3 1 0 4111.60 4706.32 41.17 o 4 1 0 27090.21 29104.48 201.38 o 5 1 0 1123.16 1166.78 16.63 o 6 1 0 4080.62 4330.53 44.45 o 7 1 0 16758.27 17385.61 159.39 o 8 1 0 856.89 852.71 20.18 o 9 1 0 3266.01 3171.14 41.98 o 10 1 0 5569.44 5543.34 64.89 o 11 1 0 2555.09 2518.29 37.67 o 12 1 0 1110.38 1176.13 43.27 o 13 1 0 784.08 861.63 45.01 o 14 1 0 1174.23 1190.69 35.55 o 15 1 0 261.51 318.26 26.14 o 16 1 0 10.75 -1.90 17.91 o 17 1 0 425.10 465.86 54.06 o 18 1 0 8.58 45.99 24.75 o 19 1 0 5.20 -16.01 22.89 o 0 2 0 1391.08 937.27 44.68 o 1 2 0 1404.84 1483.27 28.14 o 2 2 0 1250.59 981.63 16.83 o 3 2 0 44816.93 50221.49 470.58 o 4 2 0 13208.00 14789.61 125.89 o 5 2 0 98.09 78.82 10.63 o 6 2 0 5363.06 5463.34 69.20 o 7 2 0 55.88 50.01 7.40 o 8 2 0 6194.59 6174.63 92.41 o 9 2 0 23.03 69.66 10.77 o 10 2 0 4996.79 4710.74 63.09 o 11 2 0 2.26 2.84 10.12 o 12 2 0 22.53 33.45 19.01 o 13 2 0 1676.84 1806.14 47.47 o 14 2 0 396.20 416.61 26.51 o 15 2 0 958.55 935.49 37.59 o 16 2 0 7.42 19.60 17.84 o 17 2 0 0.27 -7.24 18.49 o 18 2 0 17.45 2.50 23.50 o 1 3 0 7747.68 7723.39 99.70 o 2 3 0 177.39 304.63 16.63 o 3 3 0 35.13 57.79 9.26 o 4 3 0 2863.36 2647.09 36.21 o 5 3 0 294.01 432.09 13.94 o 6 3 0 2167.85 2036.87 31.72 o 7 3 0 849.62 785.51 21.77 o 8 3 0 1025.94 1098.51 27.99 o 9 3 0 2.10 5.33 9.08 o 10 3 0 488.58 509.48 22.06 o 11 3 0 530.47 581.00 22.01 o 12 3 0 66.62 57.93 17.14 o 13 3 0 16.45 27.68 16.33 o 14 3 0 271.30 276.96 24.88 o 15 3 0 0.55 -11.59 16.71 o 16 3 0 66.99 59.44 20.28 o 17 3 0 257.61 275.33 28.60 o 18 3 0 30.41 36.11 22.95 o 0 4 0 1640.71 1456.30 102.74 o 1 4 0 1037.85 1053.29 27.92 o 2 4 0 46.04 41.94 13.56 o 3 4 0 126.90 189.88 18.35 o 4 4 0 54.70 78.89 11.15 o 5 4 0 377.30 491.51 16.50 o 6 4 0 605.14 659.47 20.96 o 7 4 0 1976.08 2029.25 34.44 o 8 4 0 947.91 1070.24 23.79 o 9 4 0 22.08 37.52 15.80 o 10 4 0 127.72 118.51 14.06 o 11 4 0 366.01 321.58 26.28 o 12 4 0 126.72 157.07 24.67 o 13 4 0 35.76 67.60 19.55 o 14 4 0 191.32 191.21 23.56 o 15 4 0 46.49 8.29 18.85 o 16 4 0 13.71 -17.76 18.45 o 17 4 0 1.88 -15.95 20.23 o 18 4 0 84.96 102.29 25.79 o 1 5 0 3434.44 3440.82 59.74 o 2 5 0 212.16 271.12 34.94 o 3 5 0 1.74 5.57 10.91 o 4 5 0 413.14 423.54 36.48 o 5 5 0 1772.08 1777.02 36.38 o 6 5 0 2973.58 2936.47 44.98 o 7 5 0 32.67 40.08 10.11 o 8 5 0 10.72 19.09 13.54 o 9 5 0 8.22 9.72 9.85 o 10 5 0 1227.53 1165.42 47.52 o 11 5 0 29.09 22.47 14.97 o 12 5 0 480.94 471.63 35.98 o 13 5 0 5.24 0.12 17.58 o 14 5 0 65.73 76.49 22.08 o 15 5 0 346.74 322.81 36.05 o 16 5 0 18.52 -15.15 20.93 o 17 5 0 131.87 138.50 28.18 o 0 6 0 8768.65 8599.71 232.59 o 1 6 0 169.45 145.64 17.76 o 2 6 0 2157.41 2098.78 48.17 o 3 6 0 1931.60 1804.22 44.54 o 4 6 0 798.21 820.64 31.29 o 5 6 0 2657.26 2697.51 59.76 o 6 6 0 1511.42 1327.21 33.59 o 7 6 0 1039.33 1022.73 37.76 o 8 6 0 511.89 529.64 21.81 o 9 6 0 319.94 336.64 22.61 o 10 6 0 287.66 274.44 22.99 o 11 6 0 1226.99 1160.59 56.61 o 12 6 0 16.67 -17.92 17.92 o 13 6 0 162.92 114.98 29.21 o 14 6 0 10.56 9.90 20.64 o 15 6 0 3.24 -17.29 22.17 o 16 6 0 188.90 232.19 33.58 o 1 7 0 1056.20 914.03 35.47 o 2 7 0 3882.30 3844.53 73.04 o 3 7 0 631.84 692.39 31.40 o 4 7 0 3100.15 2912.34 79.30 o 5 7 0 1.47 2.15 13.08 o 6 7 0 137.50 158.65 17.77 o 7 7 0 3382.55 3258.67 59.39 o 8 7 0 56.43 22.28 16.57 o 9 7 0 2114.81 2032.38 62.87 o 10 7 0 209.00 232.80 38.26 o 11 7 0 11.42 52.09 30.91 o 12 7 0 266.32 247.45 34.21 o 13 7 0 254.93 259.24 34.70 o 14 7 0 385.88 320.13 48.13 o 15 7 0 56.86 48.87 30.60 o 0 8 0 1350.80 1506.44 97.55 o 1 8 0 279.50 293.45 26.05 o 2 8 0 811.33 855.89 37.22 o 3 8 0 2953.30 2951.33 66.85 o 4 8 0 569.70 589.90 32.85 o 5 8 0 422.39 444.71 32.91 o 6 8 0 833.74 776.62 31.86 o 7 8 0 123.56 146.38 23.02 o 8 8 0 547.80 608.24 44.48 o 9 8 0 9.01 25.13 27.96 o 10 8 0 362.12 307.09 42.77 o 11 8 0 82.37 78.71 28.41 o 12 8 0 0.10 30.85 26.14 o 13 8 0 268.99 310.79 40.36 o 14 8 0 115.10 156.47 43.68 o 1 9 0 1121.77 1207.42 54.73 o 2 9 0 0.80 8.40 18.28 o 3 9 0 39.35 67.68 21.49 o 4 9 0 642.49 713.56 37.41 o 5 9 0 45.42 55.38 26.74 o 6 9 0 546.54 612.46 63.33 o 7 9 0 173.14 208.68 26.60 o 8 9 0 290.67 304.47 44.37 o 9 9 0 29.35 49.45 40.87 o 10 9 0 168.19 103.63 36.78 o 11 9 0 194.50 240.48 37.92 o 12 9 0 123.14 117.94 33.98 o 13 9 0 6.56 -25.07 25.07 o 0 10 0 419.52 600.18 53.80 o 1 10 0 9.82 41.68 27.19 o 2 10 0 16.66 9.83 21.07 o 3 10 0 205.30 264.89 30.82 o 4 10 0 31.02 37.91 22.68 o 5 10 0 6.30 19.79 21.87 o 6 10 0 122.77 148.34 32.61 o 7 10 0 157.50 250.85 75.43 o 8 10 0 65.21 25.39 34.05 o 9 10 0 20.42 -27.40 42.01 o 10 10 0 79.11 93.21 39.62 o 11 10 0 12.52 54.05 43.65 o 1 11 0 4.43 2.43 23.70 o 2 11 0 101.75 79.63 27.27 o 3 11 0 39.04 18.70 24.22 o 4 11 0 87.84 141.04 35.24 o 5 11 0 89.63 84.67 37.80 o 6 11 0 18.52 -26.52 31.57 o 7 11 0 40.87 0.08 35.26 o 8 11 0 16.53 11.99 36.54 o 0 12 0 37.72 -8.49 37.36 o 1 12 0 68.80 77.51 29.46 o 2 12 0 10.22 -29.90 29.90 o 3 12 0 10.60 -28.99 28.99 o 4 12 0 28.53 5.01 38.45 o 5 12 0 1.79 -2.38 35.65 o -19 1 1 3.61 7.72 24.77 o -18 1 1 21.65 7.77 24.25 o -17 1 1 38.94 49.64 22.99 o -16 1 1 710.47 759.13 35.68 o -15 1 1 62.24 46.92 16.62 o -14 1 1 328.24 377.33 22.32 o -13 1 1 17.27 3.85 10.76 o -12 1 1 3.42 18.82 10.08 o -11 1 1 2753.03 2910.03 58.96 o -10 1 1 480.36 484.55 17.03 o -9 1 1 2089.19 2131.01 32.99 o -8 1 1 512.09 492.97 18.23 o -7 1 1 12.00 11.29 5.96 o -6 1 1 4.15 1.94 5.73 o -5 1 1 4875.39 5462.63 58.90 o -4 1 1 3853.89 3925.82 48.49 o -3 1 1 5670.78 7276.77 80.70 o -2 1 1 2963.41 2812.72 47.29 o -1 1 1 4422.23 5024.12 44.36 o 0 1 1 9242.30 10252.17 70.46 o 1 1 1 9332.68 10115.33 63.15 o 2 1 1 8566.39 9196.64 59.41 o 3 1 1 865.86 1155.98 12.39 o 4 1 1 1184.76 1543.90 16.76 o 5 1 1 8656.59 10052.18 84.73 o 6 1 1 4386.01 4805.80 48.80 o 7 1 1 2815.74 2952.85 54.98 o 8 1 1 711.58 787.54 18.67 o 9 1 1 1.73 6.17 6.68 o 10 1 1 3.90 8.43 6.59 o 11 1 1 895.71 932.61 41.81 o 12 1 1 149.81 140.49 15.58 o 13 1 1 362.60 435.26 22.49 o 14 1 1 17.99 3.90 13.63 o 15 1 1 2.28 -15.97 15.97 o 16 1 1 10.41 2.32 15.67 o 17 1 1 69.06 57.83 19.14 o 18 1 1 83.25 70.31 23.09 o -18 2 1 257.94 314.83 35.52 o -17 2 1 1.97 24.46 23.00 o -16 2 1 1.02 -14.79 16.90 o -15 2 1 430.14 486.92 30.05 o -14 2 1 428.00 407.21 33.86 o -13 2 1 410.08 493.24 22.79 o -12 2 1 1386.72 1454.25 41.32 o -11 2 1 90.71 107.76 13.45 o -10 2 1 251.35 298.08 27.20 o -9 2 1 6334.35 6231.51 69.97 o -8 2 1 1397.37 1423.34 25.28 o -7 2 1 4116.34 4478.86 50.37 o -6 2 1 5645.69 6024.75 76.45 o -5 2 1 4300.74 4475.02 54.96 o -4 2 1 11914.76 13043.31 143.41 o -3 2 1 463.05 454.30 14.60 o -2 2 1 20917.27 23270.29 244.80 o -1 2 1 8674.68 9290.69 113.09 o 0 2 1 6150.39 6762.51 68.99 o 1 2 1 21542.03 24881.29 231.59 o 2 2 1 8705.93 9289.56 80.65 o 3 2 1 6310.29 6970.70 58.51 o 4 2 1 6267.06 6467.34 53.85 o 5 2 1 22.02 18.96 5.24 o 6 2 1 3055.07 2995.62 36.72 o 7 2 1 2880.22 2804.78 34.71 o 8 2 1 220.55 227.55 11.51 o 9 2 1 3387.18 3412.60 45.33 o 10 2 1 220.05 239.61 15.99 o 11 2 1 77.47 99.58 15.91 o 12 2 1 1496.37 1513.01 40.88 o 13 2 1 127.32 53.80 16.75 o 14 2 1 197.21 209.90 21.95 o 15 2 1 495.95 499.62 30.66 o 16 2 1 80.84 95.57 20.61 o 17 2 1 162.29 159.90 27.75 o 18 2 1 16.94 41.46 21.76 o -18 3 1 14.53 35.78 25.73 o -17 3 1 153.11 170.94 26.41 o -16 3 1 108.38 108.32 23.23 o -15 3 1 158.68 170.14 24.14 o -14 3 1 324.18 320.71 28.86 o -13 3 1 1448.53 1376.56 45.54 o -12 3 1 409.00 464.17 23.88 o -11 3 1 1064.84 1033.86 29.46 o -10 3 1 247.27 236.83 13.55 o -9 3 1 145.11 132.94 10.95 o -8 3 1 12225.09 12516.88 165.29 o -7 3 1 393.53 450.16 18.65 o -6 3 1 4660.16 4525.00 55.94 o -5 3 1 9191.94 9278.31 109.50 o -4 3 1 86.32 76.78 7.43 o -3 3 1 11058.97 11094.06 124.84 o -2 3 1 5906.02 5958.63 81.72 o -1 3 1 11195.64 10888.42 134.98 o 0 3 1 2467.41 2295.10 39.77 o 1 3 1 2369.06 2503.41 41.57 o 2 3 1 24787.73 26115.77 301.41 o 3 3 1 2844.60 2680.96 47.35 o 4 3 1 16.92 23.05 7.49 o 5 3 1 18541.22 18375.62 169.06 o 6 3 1 261.81 248.87 11.29 o 7 3 1 1517.58 1538.18 26.30 o 8 3 1 7179.26 6845.20 74.52 o 9 3 1 69.44 84.68 12.43 o 10 3 1 4670.71 4632.96 59.54 o 11 3 1 2453.80 2404.91 59.66 o 12 3 1 435.49 416.23 31.22 o 13 3 1 793.10 776.21 32.93 o 14 3 1 816.84 881.30 52.00 o 15 3 1 407.63 382.16 28.41 o 16 3 1 445.81 464.79 31.45 o 17 3 1 100.90 120.83 24.25 o 18 3 1 83.20 92.14 24.41 o -18 4 1 26.56 49.38 28.17 o -17 4 1 232.81 235.70 29.94 o -16 4 1 89.39 98.29 23.36 o -15 4 1 1320.58 1335.97 70.42 o -14 4 1 20.92 10.76 18.04 o -13 4 1 6.73 13.88 17.01 o -12 4 1 2338.52 2318.38 46.53 o -11 4 1 203.91 222.59 17.89 o -10 4 1 1954.70 1820.89 42.44 o -9 4 1 3758.88 3750.74 61.55 o -8 4 1 846.48 821.78 26.53 o -7 4 1 898.34 831.71 30.47 o -6 4 1 6128.99 6256.90 82.86 o -5 4 1 6256.83 6325.96 73.11 o -4 4 1 7358.60 7001.20 103.24 o -3 4 1 33.93 40.70 12.13 o -2 4 1 8574.37 8346.31 99.23 o -1 4 1 9937.53 9901.99 128.70 o 0 4 1 150.02 138.33 13.70 o 1 4 1 24509.04 24188.51 285.15 o 2 4 1 1813.09 1779.50 36.54 o 3 4 1 7241.88 7189.97 97.69 o 4 4 1 8910.12 8692.13 95.73 o 5 4 1 1500.34 1435.75 27.59 o 6 4 1 11217.36 10755.67 119.74 o 7 4 1 1972.41 2003.58 32.77 o 8 4 1 656.77 695.40 30.38 o 9 4 1 3715.10 3509.73 48.31 o 10 4 1 12.83 -4.99 10.70 o 11 4 1 502.38 479.02 26.54 o 12 4 1 2562.65 2474.58 64.54 o 13 4 1 226.10 201.79 22.43 o 14 4 1 234.48 223.09 24.13 o 15 4 1 261.72 297.51 39.58 o 16 4 1 47.14 62.99 21.10 o 17 4 1 162.79 236.01 34.86 o -17 5 1 11.89 40.88 25.16 o -16 5 1 412.97 445.57 40.73 o -15 5 1 0.29 -5.69 19.47 o -14 5 1 281.34 266.09 28.13 o -13 5 1 297.81 302.06 27.62 o -12 5 1 93.87 133.98 19.68 o -11 5 1 1942.83 1868.06 45.78 o -10 5 1 1002.66 1055.75 36.15 o -9 5 1 686.96 616.16 26.01 o -8 5 1 2850.82 2687.84 50.33 o -7 5 1 281.05 330.92 19.19 o -6 5 1 1169.77 1147.10 26.04 o -5 5 1 10775.27 10855.39 129.83 o -4 5 1 1920.51 1885.22 43.62 o -3 5 1 1763.70 1662.43 47.90 o -2 5 1 8115.98 8285.18 101.96 o -1 5 1 5359.53 5079.28 79.13 o 0 5 1 3747.44 3459.36 73.36 o 1 5 1 3365.30 3528.60 80.51 o 2 5 1 8124.86 7848.29 109.46 o 3 5 1 1225.83 1066.11 35.99 o 4 5 1 6.71 23.71 10.11 o 5 5 1 6621.29 6297.83 99.81 o 6 5 1 173.57 180.27 13.49 o 7 5 1 883.45 873.55 27.15 o 8 5 1 6130.62 6024.42 72.30 o 9 5 1 298.92 327.25 16.78 o 10 5 1 173.82 167.47 17.59 o 11 5 1 997.66 931.06 36.20 o 12 5 1 124.47 135.89 21.10 o 13 5 1 820.96 759.33 41.18 o 14 5 1 8.07 12.88 18.72 o 15 5 1 176.55 221.17 27.51 o 16 5 1 105.36 95.68 24.18 o 17 5 1 26.36 14.28 27.53 o -16 6 1 20.24 3.85 26.48 o -15 6 1 55.06 96.72 29.49 o -14 6 1 95.89 93.89 27.67 o -13 6 1 30.01 31.36 23.16 o -12 6 1 1336.24 1415.06 122.11 o -11 6 1 92.36 111.71 23.98 o -10 6 1 104.19 131.84 25.76 o -9 6 1 2235.22 2336.03 50.56 o -8 6 1 85.99 106.43 17.38 o -7 6 1 1748.78 1710.16 37.11 o -6 6 1 829.91 799.03 26.01 o -5 6 1 730.34 700.60 30.12 o -4 6 1 618.45 632.36 28.32 o -3 6 1 2895.45 3076.76 61.23 o -2 6 1 5535.15 5437.64 88.17 o -1 6 1 1593.53 1529.67 40.63 o 0 6 1 183.30 230.79 23.39 o 1 6 1 672.70 610.45 27.00 o 2 6 1 1414.06 1413.84 39.03 o 3 6 1 643.33 607.80 26.50 o 4 6 1 2278.30 2231.02 49.18 o 5 6 1 7.54 -8.12 10.85 o 6 6 1 947.24 889.35 28.72 o 7 6 1 67.53 73.64 13.76 o 8 6 1 604.47 587.67 21.98 o 9 6 1 2031.42 2046.49 42.95 o 10 6 1 12.14 37.42 14.54 o 11 6 1 134.11 144.30 23.69 o 12 6 1 171.30 220.17 25.73 o 13 6 1 1.85 -17.01 17.01 o 14 6 1 87.07 34.15 28.43 o 15 6 1 183.37 141.63 26.68 o 16 6 1 291.35 282.50 32.10 o -15 7 1 90.23 63.58 29.57 o -14 7 1 11.05 -11.83 23.57 o -13 7 1 194.12 216.59 43.35 o -12 7 1 57.12 76.35 52.61 o -11 7 1 30.57 57.25 30.73 o -10 7 1 31.06 67.23 19.47 o -9 7 1 123.82 150.49 22.84 o -8 7 1 491.01 563.49 32.43 o -7 7 1 92.89 86.81 20.52 o -6 7 1 8.80 7.38 13.16 o -5 7 1 606.82 640.63 35.90 o -4 7 1 37.67 51.32 17.77 o -3 7 1 178.81 181.80 21.16 o -2 7 1 2081.78 2199.65 53.36 o -1 7 1 1276.85 1295.07 40.94 o 0 7 1 5.16 -13.29 13.29 o 1 7 1 173.29 136.29 22.27 o 2 7 1 652.39 680.80 30.52 o 3 7 1 114.94 134.73 19.02 o 4 7 1 56.43 28.20 15.59 o 5 7 1 1450.10 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o