#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011665.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_2011665_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Wardell, James L.' _publ_section_title ; Hydrogen-bonded dimers in N-(2-nitrophenylthio)saccharin ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1462 _journal_page_last 1464 _journal_volume 56 _journal_year 2000 _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 92.360 _cell_angle_gamma 90.000 _cell_length_a 23.6968 _cell_length_b 7.6510 _cell_length_c 15.1664 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file sk1418Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.28 _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 4 0 0 55189.63 54327.88 417.74 o 6 0 0 20295.70 21066.68 221.07 o 8 0 0 239.66 168.07 41.15 o 10 0 0 7650.79 8006.01 154.12 o 12 0 0 23.55 -32.08 46.72 o 14 0 0 35655.02 36616.33 419.13 o 16 0 0 964.27 1052.36 96.24 o 18 0 0 166.86 232.93 78.80 o 20 0 0 72.76 42.54 70.44 o 22 0 0 218.22 200.85 79.50 o 24 0 0 977.62 1016.09 112.98 o 26 0 0 192.77 288.72 89.96 o 28 0 0 375.86 448.42 112.28 o 1 1 0 1718.89 1696.16 24.95 o 3 1 0 13977.65 13921.53 113.52 o 5 1 0 6035.25 6641.63 164.56 o 7 1 0 12339.54 12216.08 365.26 o 9 1 0 54.82 107.30 22.26 o 11 1 0 101.42 133.99 33.98 o 13 1 0 5231.24 5383.67 110.19 o 15 1 0 169.06 182.31 45.22 o 17 1 0 2199.61 2222.84 85.85 o 19 1 0 11.76 20.87 55.96 o 21 1 0 896.27 1000.13 76.09 o 23 1 0 0.42 -47.06 47.06 o 25 1 0 458.95 483.41 66.82 o 27 1 0 25.09 13.88 57.68 o 0 2 0 41215.50 39532.25 246.53 o 2 2 0 1883.70 1983.30 32.78 o 4 2 0 8067.51 7644.86 80.66 o 6 2 0 5687.59 5891.73 140.09 o 8 2 0 4729.97 4826.73 131.96 o 10 2 0 516.97 597.15 27.76 o 12 2 0 1100.45 1074.43 36.36 o 14 2 0 628.75 701.91 45.78 o 16 2 0 1789.83 1753.78 76.80 o 18 2 0 252.85 200.60 44.08 o 20 2 0 1468.17 1535.04 68.01 o 22 2 0 258.59 292.13 45.59 o 24 2 0 197.77 153.55 55.72 o 26 2 0 46.58 108.48 56.49 o 1 3 0 6132.95 5866.84 58.77 o 3 3 0 10609.31 12365.23 141.40 o 5 3 0 4449.41 4389.18 71.75 o 7 3 0 1321.24 1390.25 47.43 o 9 3 0 332.52 319.25 33.50 o 11 3 0 2625.76 2619.40 37.31 o 13 3 0 298.96 291.32 22.55 o 15 3 0 2155.48 2126.16 58.81 o 17 3 0 5595.54 5673.12 117.41 o 19 3 0 122.51 166.75 54.73 o 21 3 0 2096.07 2164.42 103.13 o 23 3 0 310.70 270.64 61.40 o 25 3 0 17.92 49.60 51.21 o 0 4 0 130.06 83.37 37.66 o 2 4 0 2.53 -12.56 15.33 o 4 4 0 1981.02 2106.77 56.00 o 6 4 0 0.93 -12.28 31.73 o 8 4 0 303.26 396.90 41.03 o 10 4 0 149.61 100.57 38.39 o 12 4 0 187.01 164.75 38.61 o 14 4 0 496.00 534.61 48.98 o 16 4 0 520.82 515.79 51.06 o 18 4 0 221.59 223.20 41.77 o 20 4 0 358.53 321.84 59.64 o 22 4 0 30.40 -15.70 49.02 o 24 4 0 1.67 21.71 51.86 o 1 5 0 2524.64 2507.82 41.89 o 3 5 0 850.43 884.78 31.76 o 5 5 0 2201.41 2202.95 50.34 o 7 5 0 2410.06 2506.19 77.75 o 9 5 0 377.53 409.04 49.19 o 11 5 0 1747.28 1675.51 73.99 o 13 5 0 769.71 635.57 56.45 o 15 5 0 140.34 145.12 41.28 o 17 5 0 24.32 24.42 37.31 o 19 5 0 53.94 63.19 38.85 o 21 5 0 71.65 105.86 45.04 o 23 5 0 59.45 53.64 59.28 o 0 6 0 1668.52 1648.95 49.94 o 2 6 0 3126.84 3085.69 75.76 o 4 6 0 77.50 70.49 43.15 o 6 6 0 1175.44 1123.67 64.08 o 8 6 0 578.47 570.80 55.12 o 10 6 0 22.67 68.10 43.13 o 12 6 0 31.25 30.60 38.03 o 14 6 0 22.91 -39.91 39.91 o 16 6 0 545.34 688.89 59.14 o 18 6 0 420.60 480.59 119.60 o 20 6 0 819.24 878.19 68.07 o 1 7 0 436.94 454.07 49.47 o 3 7 0 628.57 579.07 36.15 o 5 7 0 572.91 535.50 41.05 o 7 7 0 444.96 411.02 39.92 o 9 7 0 277.94 238.76 49.20 o 11 7 0 87.14 84.05 47.07 o 13 7 0 96.23 121.84 48.15 o 15 7 0 267.12 227.46 49.07 o 17 7 0 192.94 158.75 47.51 o 0 8 0 2416.38 2844.64 184.81 o 2 8 0 105.75 110.75 60.86 o 4 8 0 536.54 562.31 56.31 o 6 8 0 32.75 60.67 53.74 o 8 8 0 436.91 496.19 45.74 o 10 8 0 12.21 43.47 31.54 o 12 8 0 898.36 800.94 54.00 o 1 9 0 91.23 104.57 81.59 o 3 9 0 27.33 37.50 57.68 o -27 1 1 7.53 60.42 75.84 o -25 1 1 6.78 28.37 35.37 o -23 1 1 12.38 26.04 32.90 o -21 1 1 58.08 102.33 56.16 o -19 1 1 704.83 752.05 72.45 o -17 1 1 268.83 285.65 56.19 o -15 1 1 4841.80 4968.68 110.23 o -13 1 1 1141.28 1090.93 54.26 o -11 1 1 9575.91 9995.60 171.21 o -9 1 1 1.34 10.03 26.91 o -7 1 1 18395.28 17912.21 373.58 o -5 1 1 110038.93 105330.79 334.08 o -3 1 1 145.62 150.26 18.01 o -1 1 1 30898.44 31711.33 257.10 o 1 1 1 981.39 1015.66 17.72 o 3 1 1 15764.16 15561.51 150.90 o 5 1 1 22030.60 23041.14 187.09 o 7 1 1 108.19 95.98 20.61 o 9 1 1 5690.79 6305.79 149.74 o 11 1 1 2025.64 2061.47 63.42 o 13 1 1 91.99 128.97 37.63 o 15 1 1 1748.82 1891.67 73.65 o 17 1 1 93.57 31.26 47.22 o 19 1 1 180.51 221.81 54.24 o 21 1 1 1786.30 1991.85 94.15 o 23 1 1 0.06 20.74 51.49 o 25 1 1 371.60 443.51 69.94 o 27 1 1 227.70 245.65 66.22 o -26 2 1 61.05 66.57 56.10 o -24 2 1 624.80 850.58 78.11 o -22 2 1 480.52 512.42 65.47 o -20 2 1 61.54 62.56 28.72 o -18 2 1 3500.23 3408.30 72.25 o -16 2 1 2601.14 2690.98 60.12 o -14 2 1 2289.49 2225.04 50.81 o -12 2 1 29.49 6.74 17.57 o -10 2 1 6372.38 6648.43 61.05 o -8 2 1 2894.09 2804.17 66.81 o -6 2 1 1064.84 1074.24 40.17 o -4 2 1 1113.61 1185.86 43.18 o -2 2 1 6033.29 6120.97 93.59 o 0 2 1 1744.94 1668.77 25.22 o 2 2 1 1245.14 1410.82 41.57 o 4 2 1 93.60 219.75 25.64 o 6 2 1 16927.50 18426.59 256.28 o 8 2 1 504.06 405.23 15.98 o 10 2 1 170.87 187.52 21.78 o 12 2 1 5455.41 5380.32 156.32 o 14 2 1 902.58 941.62 39.72 o 16 2 1 4475.08 4443.21 88.30 o 18 2 1 238.87 264.64 42.97 o 20 2 1 3244.83 3375.69 88.84 o 22 2 1 79.39 96.00 39.41 o 24 2 1 15.13 13.49 46.66 o 26 2 1 186.09 259.40 63.46 o -25 3 1 578.44 630.65 115.42 o -23 3 1 57.19 29.32 49.41 o -21 3 1 1.85 -43.67 43.67 o -19 3 1 1271.20 1274.48 85.32 o -17 3 1 21.66 -1.47 52.78 o -15 3 1 2065.28 2122.97 98.49 o -13 3 1 959.72 966.16 35.33 o -11 3 1 0.25 -1.68 15.95 o -9 3 1 75.06 79.94 29.76 o -7 3 1 4869.05 5547.00 98.47 o -5 3 1 5.59 -2.14 17.23 o -3 3 1 1726.37 1819.78 30.53 o -1 3 1 8089.00 8137.66 120.52 o 1 3 1 21603.03 22042.51 143.64 o 3 3 1 1932.43 2016.64 36.80 o 5 3 1 9804.41 9221.49 149.57 o 7 3 1 458.68 465.35 49.36 o 9 3 1 43.26 21.33 17.98 o 11 3 1 460.30 366.82 25.84 o 13 3 1 618.88 552.96 33.39 o 15 3 1 3521.73 3458.90 91.44 o 17 3 1 437.58 452.77 47.85 o 19 3 1 1343.48 1260.46 82.40 o 21 3 1 158.11 144.75 52.11 o 23 3 1 162.56 236.48 60.66 o 25 3 1 72.15 42.77 52.09 o -24 4 1 94.14 76.24 59.13 o -22 4 1 3.56 -1.18 48.98 o -20 4 1 715.08 816.42 77.54 o -18 4 1 28.43 69.12 37.53 o -16 4 1 5033.05 4761.45 113.44 o -14 4 1 582.77 492.41 54.07 o -12 4 1 3179.65 3026.83 84.13 o -10 4 1 863.72 847.84 52.48 o -8 4 1 4295.53 4040.32 86.81 o -6 4 1 10854.00 10678.94 137.70 o -4 4 1 1276.11 1250.86 22.71 o -2 4 1 12115.85 12552.07 80.94 o 0 4 1 10712.37 10877.54 92.32 o 2 4 1 9837.97 10093.60 77.87 o 4 4 1 1363.76 1412.85 29.58 o 6 4 1 9128.40 9366.11 239.45 o 8 4 1 4869.86 4745.14 90.18 o 10 4 1 899.91 882.72 51.29 o 12 4 1 162.73 178.54 38.20 o 14 4 1 0.86 8.70 36.25 o 16 4 1 63.03 14.13 35.71 o 18 4 1 291.11 291.58 42.91 o 20 4 1 126.77 116.74 40.29 o 22 4 1 1129.04 1160.86 89.03 o 24 4 1 41.96 24.84 51.44 o -23 5 1 171.36 154.42 80.90 o -21 5 1 122.49 163.17 47.64 o -19 5 1 1.10 10.03 42.31 o -17 5 1 305.17 290.29 46.09 o -15 5 1 0.97 -35.27 35.27 o -13 5 1 91.59 105.23 43.10 o -11 5 1 1.72 15.85 42.43 o -9 5 1 93.79 96.40 43.70 o -7 5 1 703.94 694.25 50.65 o -5 5 1 187.25 149.67 24.15 o -3 5 1 486.52 505.20 21.38 o -1 5 1 251.83 222.11 22.82 o 1 5 1 2124.01 2206.26 42.22 o 3 5 1 1954.40 2013.71 45.23 o 5 5 1 523.52 460.27 24.21 o 7 5 1 46.94 38.02 49.56 o 9 5 1 0.46 20.63 40.05 o 11 5 1 162.34 139.90 43.21 o 13 5 1 519.79 511.73 53.38 o 15 5 1 1179.66 1110.59 64.70 o 17 5 1 147.49 159.05 49.30 o 19 5 1 184.44 149.43 42.90 o 21 5 1 5.14 -12.99 40.10 o 23 5 1 33.49 80.41 62.35 o -20 6 1 87.73 87.14 32.77 o -18 6 1 0.59 -4.19 41.10 o -16 6 1 700.14 687.22 59.93 o -14 6 1 30.78 16.47 39.90 o -12 6 1 798.64 765.68 59.61 o -10 6 1 19.97 -23.37 39.33 o -8 6 1 640.60 652.79 47.79 o -6 6 1 317.33 317.54 39.21 o -4 6 1 204.79 228.97 30.78 o -2 6 1 2174.29 2172.34 52.87 o 0 6 1 88.22 94.99 26.23 o 2 6 1 5341.13 5106.93 90.11 o 4 6 1 1586.49 1656.13 72.57 o 6 6 1 898.19 887.91 62.13 o 8 6 1 40.41 106.49 45.81 o 10 6 1 201.31 240.44 45.95 o 12 6 1 2.28 33.00 39.96 o 14 6 1 90.11 35.12 42.68 o 16 6 1 92.05 15.97 40.75 o 18 6 1 10.40 1.11 38.26 o 20 6 1 94.35 88.98 43.72 o -17 7 1 164.36 207.78 38.23 o -15 7 1 61.44 66.50 32.49 o -13 7 1 28.43 69.90 34.08 o -11 7 1 316.93 273.42 38.04 o -9 7 1 37.91 61.40 32.03 o -7 7 1 0.67 10.69 29.46 o -5 7 1 1516.36 1501.94 59.38 o -3 7 1 1953.35 1868.97 63.52 o -1 7 1 23.47 9.63 51.22 o 1 7 1 4813.09 4682.54 136.66 o 3 7 1 5.41 36.68 25.41 o 5 7 1 1418.26 1440.34 59.59 o 7 7 1 587.31 557.34 55.63 o 9 7 1 99.94 126.68 45.59 o 11 7 1 1842.64 1890.41 81.26 o 13 7 1 125.84 151.84 46.71 o 15 7 1 1678.58 1768.50 85.39 o 17 7 1 69.50 50.65 42.10 o -12 8 1 148.13 199.91 41.12 o -10 8 1 61.18 13.15 33.69 o -8 8 1 266.11 301.56 41.91 o -6 8 1 233.32 258.48 66.30 o -4 8 1 0.06 25.61 62.04 o -2 8 1 293.08 268.25 68.91 o 0 8 1 12.65 46.45 96.59 o 2 8 1 3.67 -6.48 55.84 o 4 8 1 85.40 125.82 44.00 o 6 8 1 13.78 55.34 42.56 o 8 8 1 7.67 48.13 27.87 o 10 8 1 0.67 23.81 35.98 o 12 8 1 115.75 101.85 39.37 o -3 9 1 288.04 349.12 85.08 o -1 9 1 862.90 906.70 92.70 o 1 9 1 11.68 29.22 58.87 o 3 9 1 573.45 647.36 84.73 o -28 0 2 57.10 58.66 70.44 o -26 0 2 13.31 31.04 43.39 o -24 0 2 68.53 80.48 41.49 o -22 0 2 226.43 187.93 46.11 o -20 0 2 2621.31 2709.57 103.01 o -18 0 2 1602.25 1622.12 121.35 o -16 0 2 833.46 775.49 96.24 o -14 0 2 10102.25 10495.68 221.07 o -12 0 2 4373.53 4535.11 132.50 o -10 0 2 6395.13 5743.36 79.13 o -8 0 2 7176.13 6941.43 95.91 o -6 0 2 227.31 352.21 81.25 o -4 0 2 58692.41 58175.58 316.09 o -2 0 2 2382.88 2694.01 62.76 o 0 0 2 12222.15 14079.36 318.01 o 2 0 2 23336.90 24996.46 231.53 o 4 0 2 56410.09 61484.99 331.86 o 6 0 2 15308.42 15431.24 526.18 o 8 0 2 408.55 302.67 53.70 o 10 0 2 6247.66 6763.96 146.45 o 12 0 2 18.15 75.32 50.21 o 14 0 2 595.89 555.12 68.34 o 16 0 2 3814.69 3650.82 147.15 o 18 0 2 1306.43 1388.50 113.67 o 20 0 2 1540.87 1366.18 112.98 o 22 0 2 80.87 6.28 66.25 o 24 0 2 1942.43 2125.64 147.15 o 26 0 2 18.58 -5.58 68.34 o -27 1 2 158.72 210.55 54.61 o -25 1 2 5.56 58.83 30.72 o -23 1 2 358.42 442.82 39.90 o -21 1 2 31.34 11.59 34.65 o -19 1 2 477.00 428.19 45.51 o -17 1 2 27.38 35.60 34.34 o -15 1 2 1210.08 1110.81 48.54 o -13 1 2 5104.11 4809.94 77.88 o -11 1 2 325.50 354.13 28.85 o -9 1 2 14305.10 15058.65 169.95 o -7 1 2 21691.90 22264.60 295.59 o -5 1 2 17367.00 17910.23 257.08 o -3 1 2 663.59 640.72 19.10 o -1 1 2 38909.22 40426.27 235.01 o 1 1 2 412.97 449.64 15.37 o 3 1 2 17875.28 18659.23 79.21 o 5 1 2 20954.44 22416.43 203.53 o 7 1 2 7807.37 7527.68 60.75 o 9 1 2 1272.00 1244.25 31.48 o 11 1 2 2236.22 2097.88 65.41 o 13 1 2 2485.33 2703.63 78.34 o 15 1 2 607.47 562.25 53.51 o 17 1 2 1997.21 2304.72 92.04 o 19 1 2 23.14 12.12 51.28 o 21 1 2 54.66 63.45 48.75 o 23 1 2 164.10 196.93 53.98 o 25 1 2 158.53 150.14 54.48 o 27 1 2 51.46 71.52 56.94 o -26 2 2 23.47 91.62 39.53 o -24 2 2 0.81 28.05 36.64 o -22 2 2 242.37 219.40 54.18 o -20 2 2 144.47 171.56 33.69 o -18 2 2 84.34 41.82 30.36 o -16 2 2 250.71 233.70 31.31 o -14 2 2 274.91 317.39 28.64 o -12 2 2 6658.85 6691.05 122.92 o -10 2 2 12135.76 12367.49 155.45 o -8 2 2 363.57 428.85 24.38 o -6 2 2 6.96 6.40 15.54 o -4 2 2 8.56 -5.57 13.83 o -2 2 2 6086.54 6282.71 51.88 o 0 2 2 7165.33 7102.99 56.09 o 2 2 2 7516.25 7397.58 61.96 o 4 2 2 252.51 240.92 19.90 o 6 2 2 974.46 880.49 27.02 o 8 2 2 2.58 -2.26 12.49 o 10 2 2 3318.31 3067.65 40.76 o 12 2 2 516.06 456.87 22.96 o 14 2 2 259.58 252.06 24.00 o 16 2 2 713.48 757.62 50.63 o 18 2 2 991.18 1048.96 68.73 o 20 2 2 1242.95 1231.35 59.81 o 22 2 2 742.98 746.58 53.89 o 24 2 2 43.75 88.92 47.40 o 26 2 2 6.05 -16.74 80.20 o -25 3 2 199.16 249.71 48.45 o -23 3 2 18.73 45.00 40.21 o -21 3 2 1719.96 1838.37 111.93 o -19 3 2 805.96 887.79 76.45 o -17 3 2 28.15 -4.03 56.79 o -15 3 2 248.13 270.33 42.53 o -13 3 2 3580.62 3504.41 68.86 o -11 3 2 135.20 130.18 26.67 o -9 3 2 2621.76 2828.13 48.52 o -7 3 2 8610.55 8784.69 157.33 o -5 3 2 22144.51 22103.12 117.01 o -3 3 2 1.60 10.88 14.44 o -1 3 2 2778.09 2409.73 40.20 o 1 3 2 123.18 186.59 19.47 o 3 3 2 2039.93 1863.69 41.73 o 5 3 2 24.68 17.56 17.70 o 7 3 2 11858.41 11948.77 160.65 o 9 3 2 1227.04 1318.49 46.81 o 11 3 2 134.83 84.26 26.88 o 13 3 2 2.99 5.88 25.80 o 15 3 2 1657.91 1487.30 49.83 o 17 3 2 162.97 140.17 31.63 o 19 3 2 123.83 142.58 47.88 o 21 3 2 771.55 892.45 95.89 o 23 3 2 812.60 926.13 78.24 o 25 3 2 90.90 154.12 88.57 o -24 4 2 66.01 94.59 41.42 o -22 4 2 63.67 74.01 41.98 o -20 4 2 33.24 8.63 32.29 o -18 4 2 2153.00 2179.47 86.02 o -16 4 2 1606.69 1498.11 71.62 o -14 4 2 311.11 337.00 46.94 o -12 4 2 138.35 106.62 41.35 o -10 4 2 9.13 9.38 36.32 o -8 4 2 488.51 546.93 37.20 o -6 4 2 9.55 5.76 20.62 o -4 4 2 4120.27 4689.80 78.87 o -2 4 2 2440.97 2342.85 36.93 o 0 4 2 403.40 437.35 23.40 o 2 4 2 577.01 660.90 28.59 o 4 4 2 703.15 816.15 36.24 o 6 4 2 2480.54 2486.12 44.68 o 8 4 2 273.64 300.14 20.99 o 10 4 2 369.93 416.10 44.11 o 12 4 2 686.75 648.84 49.43 o 14 4 2 135.79 126.49 39.44 o 16 4 2 244.25 261.83 42.69 o 18 4 2 8.29 41.17 48.99 o 20 4 2 475.81 550.56 52.18 o 22 4 2 793.14 764.26 129.02 o 24 4 2 39.90 51.75 52.84 o -23 5 2 82.66 158.88 47.45 o -21 5 2 738.84 836.67 66.81 o -19 5 2 337.64 308.19 41.99 o -17 5 2 1208.62 1198.04 58.92 o -15 5 2 672.57 536.28 40.73 o -13 5 2 4763.98 4395.08 106.14 o -11 5 2 101.76 73.77 37.14 o -9 5 2 8061.87 8333.18 118.06 o -7 5 2 2970.25 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