#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215691.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_2215691_Fobs loop_ _publ_author_name 'Johnston, Andrea' 'Florence, Alastair J.' 'Kennedy, Alan R.' _publ_section_title ; Chlorothiazide formic acid solvate (1/2) ; _journal_coeditor_code WN2197 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4021 _journal_volume 63 _journal_year 2007 _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 105.580 _cell_angle_gamma 90.000 _cell_length_a 8.2985 _cell_length_b 21.5271 _cell_length_c 8.3676 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file wn2197Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gaf1105 123K colourless block 0.30 0.12 0.10' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.52 _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 1 0 0 215.86 216.23 8.60 o 2 0 0 3152.65 2975.31 54.76 o 3 0 0 270.45 411.23 32.29 o 4 0 0 50.17 21.24 14.22 o 5 0 0 4606.63 4824.87 151.29 o 6 0 0 4472.63 4493.15 151.64 o 8 0 0 0.34 73.72 35.28 o 9 0 0 34.43 114.08 56.34 o 1 1 0 156.65 151.92 5.69 o 2 1 0 19530.75 16054.11 739.35 o 3 1 0 5459.51 5115.51 285.56 o 4 1 0 2001.79 1902.11 109.43 o 5 1 0 1183.60 1106.78 33.50 o 6 1 0 19.95 17.42 23.61 o 7 1 0 208.29 228.69 54.41 o 8 1 0 1422.77 1522.20 100.92 o 9 1 0 242.67 315.57 50.55 o 0 2 0 5005.50 4966.68 87.40 o 1 2 0 63.13 59.47 9.74 o 2 2 0 565.75 562.12 18.36 o 3 2 0 4429.15 4572.12 56.09 o 4 2 0 117.88 113.13 11.48 o 5 2 0 928.64 937.64 56.87 o 6 2 0 1122.85 1222.27 48.73 o 7 2 0 500.34 507.94 41.60 o 8 2 0 77.64 102.79 60.82 o 9 2 0 78.46 145.50 80.91 o 1 3 0 7.92 -4.61 4.52 o 2 3 0 5611.56 4714.21 459.76 o 3 3 0 281.05 401.27 12.14 o 4 3 0 95.48 70.99 10.62 o 5 3 0 1.33 -20.88 27.12 o 6 3 0 25.12 79.48 28.87 o 7 3 0 23.17 34.57 23.56 o 8 3 0 972.97 1046.23 158.40 o 9 3 0 82.40 162.98 75.65 o 0 4 0 1181.99 1320.70 25.34 o 1 4 0 823.10 839.53 32.73 o 2 4 0 584.80 618.99 32.38 o 3 4 0 3103.99 2927.86 75.47 o 4 4 0 1994.29 2010.27 38.75 o 5 4 0 34.57 24.75 10.03 o 6 4 0 0.24 -32.34 21.56 o 7 4 0 1323.83 1277.04 65.82 o 8 4 0 185.78 166.56 38.96 o 9 4 0 112.05 101.97 50.72 o 1 5 0 10138.21 9589.66 168.05 o 2 5 0 4760.11 4748.56 204.82 o 3 5 0 2.51 5.34 11.32 o 4 5 0 739.96 650.46 17.34 o 5 5 0 371.51 404.60 28.95 o 6 5 0 556.62 494.83 27.47 o 7 5 0 176.13 161.12 37.21 o 8 5 0 2520.55 2500.82 402.28 o 9 5 0 211.75 224.91 114.26 o 0 6 0 2353.37 2617.17 94.16 o 1 6 0 129.62 136.32 7.60 o 2 6 0 550.62 612.62 44.49 o 3 6 0 103.59 59.60 11.76 o 4 6 0 759.58 825.20 23.96 o 5 6 0 16.34 30.12 14.47 o 6 6 0 1625.51 1728.67 68.91 o 7 6 0 265.51 284.33 32.56 o 8 6 0 68.40 91.61 41.57 o 9 6 0 87.97 93.04 38.49 o 1 7 0 2561.80 2499.25 39.89 o 2 7 0 573.68 608.29 27.82 o 3 7 0 3853.96 3929.14 113.29 o 4 7 0 3506.63 3848.52 134.00 o 5 7 0 293.80 278.93 22.90 o 6 7 0 115.52 136.77 55.29 o 7 7 0 37.12 107.89 39.09 o 8 7 0 311.36 234.11 62.22 o 9 7 0 184.96 191.79 63.47 o 0 8 0 21424.08 20820.52 371.84 o 1 8 0 29.28 3.64 9.30 o 2 8 0 2208.51 2504.03 51.83 o 3 8 0 1427.94 1528.23 42.47 o 4 8 0 188.07 173.99 25.27 o 5 8 0 2731.90 2712.77 49.08 o 6 8 0 113.44 84.96 35.28 o 7 8 0 6142.83 6059.98 204.23 o 8 8 0 353.69 378.14 114.70 o 9 8 0 91.59 -10.02 59.79 o 1 9 0 1054.09 1138.57 39.49 o 2 9 0 2152.68 2022.53 82.58 o 3 9 0 501.23 500.50 22.52 o 4 9 0 445.94 387.88 27.47 o 5 9 0 2761.84 2539.38 104.48 o 6 9 0 358.65 444.79 37.14 o 7 9 0 607.76 565.18 35.80 o 8 9 0 2.66 154.80 69.85 o 9 9 0 209.45 266.96 91.79 o 0 10 0 5353.95 5658.50 214.57 o 1 10 0 2389.88 2417.31 58.01 o 2 10 0 1330.99 1482.20 33.04 o 3 10 0 1826.60 1936.52 42.84 o 4 10 0 1555.96 1644.63 47.83 o 5 10 0 0.65 -13.87 33.17 o 6 10 0 60.76 82.80 83.11 o 7 10 0 227.45 175.31 78.19 o 8 10 0 171.06 262.92 80.21 o 9 10 0 309.72 406.14 96.18 o 1 11 0 4.69 4.33 10.26 o 2 11 0 529.55 538.01 15.74 o 3 11 0 1932.50 1970.34 52.08 o 4 11 0 2193.11 2186.02 105.83 o 5 11 0 29.66 75.30 24.82 o 6 11 0 41.64 136.55 62.66 o 7 11 0 132.62 204.02 42.90 o 8 11 0 117.71 99.75 58.52 o 0 12 0 7027.32 6144.03 236.42 o 1 12 0 8213.97 8942.85 468.45 o 2 12 0 105.89 103.63 18.02 o 3 12 0 516.64 586.99 39.93 o 4 12 0 2018.04 2036.29 65.39 o 5 12 0 0.84 -5.27 35.28 o 6 12 0 1517.21 1564.00 109.34 o 7 12 0 1720.87 2051.05 98.64 o 8 12 0 1047.43 1098.19 111.10 o 1 13 0 127.44 173.01 13.47 o 2 13 0 2358.73 2471.76 70.87 o 3 13 0 1033.07 991.48 33.56 o 4 13 0 224.10 258.44 24.47 o 5 13 0 101.98 64.51 19.31 o 6 13 0 182.18 154.80 75.12 o 7 13 0 490.43 620.64 53.54 o 8 13 0 504.52 394.38 109.87 o 0 14 0 2.75 26.15 26.15 o 1 14 0 0.17 19.59 21.15 o 2 14 0 223.84 223.91 48.18 o 3 14 0 2604.46 2556.86 67.66 o 4 14 0 4663.52 4717.28 96.15 o 5 14 0 68.19 31.71 27.34 o 6 14 0 239.73 31.59 71.96 o 7 14 0 108.26 48.97 83.90 o 8 14 0 15.38 -11.54 63.12 o 1 15 0 222.27 188.89 16.58 o 2 15 0 194.28 194.78 22.29 o 3 15 0 1877.08 1843.34 55.82 o 4 15 0 412.33 378.26 24.31 o 5 15 0 27.09 -29.66 31.42 o 6 15 0 105.02 53.61 45.81 o 7 15 0 61.00 34.33 38.84 o 8 15 0 90.47 131.81 68.27 o 0 16 0 418.76 416.32 46.16 o 1 16 0 78.02 91.27 19.13 o 3 16 0 38.46 64.76 18.76 o 4 16 0 322.57 333.71 31.89 o 5 16 0 1209.10 1241.14 87.32 o 6 16 0 13.42 -0.87 77.40 o 7 16 0 2.21 -57.56 38.38 o 1 17 0 2133.17 2119.48 70.82 o 2 17 0 339.05 349.14 22.18 o 3 17 0 213.39 220.46 23.21 o 4 17 0 1102.01 1098.69 45.73 o 5 17 0 6.83 19.16 34.85 o 6 17 0 41.25 54.95 26.06 o 7 17 0 9.96 33.95 38.13 o 0 18 0 500.43 401.82 46.69 o 1 18 0 434.03 428.25 64.24 o 2 18 0 1879.24 1808.14 81.96 o 3 18 0 2160.28 2213.40 134.09 o 4 18 0 16.14 45.41 29.93 o 5 18 0 422.23 258.93 71.70 o 6 18 0 1099.87 1439.36 74.50 o 7 18 0 3.25 -24.37 82.49 o 1 19 0 1949.16 1956.57 54.84 o 2 19 0 417.63 355.36 32.87 o 3 19 0 2143.29 2177.17 65.06 o 4 19 0 4156.81 3881.77 306.53 o 5 19 0 78.13 4.57 44.29 o 6 19 0 49.33 147.25 61.87 o 0 20 0 543.01 476.48 43.26 o 1 20 0 2448.40 2551.65 62.60 o 2 20 0 54.45 31.59 26.33 o 3 20 0 28.89 62.07 84.25 o 4 20 0 346.49 397.66 52.98 o 5 20 0 53.79 -13.79 41.75 o 6 20 0 1354.49 1274.02 239.75 o 1 21 0 504.65 468.77 59.15 o 2 21 0 720.48 791.72 44.00 o 3 21 0 46.99 61.29 27.29 o 4 21 0 311.09 353.84 86.70 o 5 21 0 1272.33 1322.32 76.17 o 6 21 0 34.53 -150.06 100.04 o 0 22 0 3792.76 3415.50 195.87 o 1 22 0 230.49 207.81 39.21 o 2 22 0 239.12 273.80 47.21 o 3 22 0 531.02 443.22 50.08 o 4 22 0 1016.86 1038.51 72.05 o 5 22 0 7.46 -71.61 73.72 o 1 23 0 164.82 252.04 45.28 o 2 23 0 296.68 231.33 37.03 o 3 23 0 152.93 68.10 42.12 o 4 23 0 0.19 -26.74 44.87 o 0 24 0 543.00 442.50 101.89 o 1 24 0 145.39 186.57 61.78 o 2 24 0 25.97 6.86 62.04 o 3 24 0 152.95 191.43 56.95 o 4 24 0 679.61 476.34 91.44 o 1 25 0 179.81 36.86 61.61 o 2 25 0 1.97 14.06 36.59 o 3 25 0 240.10 312.59 60.73 o 0 26 0 44.73 89.69 89.69 o 1 26 0 891.44 1073.27 104.26 o 2 26 0 4.35 13.87 94.43 o -10 1 1 0.28 55.72 53.72 o -9 1 1 390.61 492.39 62.97 o -8 1 1 182.35 61.43 72.14 o -7 1 1 51.76 14.86 62.40 o -6 1 1 638.80 668.60 120.40 o -5 1 1 2204.03 2235.01 34.97 o -4 1 1 366.20 476.18 22.29 o -3 1 1 69.55 98.29 6.99 o -2 1 1 5065.83 4204.59 196.22 o -1 1 1 577.72 426.60 23.61 o 0 1 1 1.15 13.87 2.48 o 1 1 1 2944.56 3067.55 45.52 o 2 1 1 9723.05 9402.21 134.88 o 3 1 1 3233.71 3240.64 76.17 o 4 1 1 19.28 4.70 11.37 o 5 1 1 3009.10 2689.44 277.49 o 6 1 1 81.21 57.14 45.81 o 7 1 1 73.19 150.59 44.23 o 8 1 1 206.57 203.00 40.54 o 9 1 1 332.15 231.33 94.25 o -10 2 1 92.62 42.36 52.78 o -9 2 1 1.49 -22.69 38.94 o -8 2 1 1369.47 1334.61 61.25 o -7 2 1 1.69 6.82 20.75 o -6 2 1 115.18 136.76 41.33 o -5 2 1 1309.94 1240.83 43.00 o -4 2 1 563.63 511.70 19.92 o -3 2 1 139.29 174.31 9.32 o -2 2 1 558.87 470.54 13.79 o -1 2 1 16801.46 15211.94 361.73 o 0 2 1 24.67 34.60 4.48 o 1 2 1 4020.64 4158.20 76.18 o 2 2 1 7370.71 6920.92 136.46 o 3 2 1 616.69 512.46 19.96 o 4 2 1 391.38 439.68 16.75 o 5 2 1 14.67 16.35 17.89 o 6 2 1 987.09 1012.92 49.24 o 7 2 1 437.32 488.97 37.82 o 8 2 1 34.23 42.12 35.33 o 9 2 1 677.26 709.26 79.77 o -10 3 1 130.55 117.77 64.59 o -9 3 1 71.23 25.72 44.12 o -8 3 1 41.47 12.46 61.61 o -7 3 1 787.11 892.31 55.11 o -6 3 1 2752.60 2612.92 77.05 o -5 3 1 200.06 234.50 33.17 o -4 3 1 63.71 50.07 12.29 o -3 3 1 1980.38 1700.80 57.39 o -2 3 1 71.18 50.60 6.26 o -1 3 1 2476.35 2295.86 39.38 o 0 3 1 186.38 180.95 6.26 o 1 3 1 6139.49 5803.23 314.61 o 2 3 1 811.10 756.30 33.52 o 3 3 1 146.55 135.68 8.62 o 4 3 1 2575.28 2371.94 63.54 o 5 3 1 53.59 89.86 24.66 o 6 3 1 773.52 843.68 36.77 o 7 3 1 0.32 18.74 25.54 o 8 3 1 515.71 461.65 43.26 o 9 3 1 454.67 267.37 200.88 o -9 4 1 194.65 59.50 75.65 o -8 4 1 303.68 302.23 83.02 o -7 4 1 556.63 542.07 54.06 o -6 4 1 42.72 27.32 24.05 o -5 4 1 1417.04 1386.86 49.64 o -4 4 1 1107.12 1232.78 40.81 o -3 4 1 3486.45 3812.34 84.52 o -2 4 1 2761.26 2958.21 52.11 o -1 4 1 6869.32 6340.54 320.66 o 0 4 1 1848.35 2062.38 43.00 o 1 4 1 202.36 199.08 10.09 o 2 4 1 91.83 82.07 10.79 o 3 4 1 15562.30 16761.95 524.61 o 4 4 1 9.79 -2.18 13.82 o 5 4 1 4.31 44.72 18.55 o 6 4 1 601.70 453.00 33.87 o 8 4 1 31.55 17.82 23.27 o 9 4 1 339.37 346.84 184.29 o -9 5 1 0.10 -98.64 82.32 o -8 5 1 0.99 -31.59 64.94 o -7 5 1 601.75 662.87 52.74 o -6 5 1 963.95 967.26 66.52 o -5 5 1 9132.47 9312.86 249.05 o -4 5 1 505.28 432.57 34.31 o -3 5 1 1845.73 1742.91 38.35 o -2 5 1 106.47 117.77 17.20 o -1 5 1 1292.32 1227.13 26.06 o 0 5 1 4173.90 3933.40 197.63 o 1 5 1 18845.92 17548.78 705.13 o 2 5 1 6641.98 6041.12 256.60 o 3 5 1 0.19 14.03 9.32 o 4 5 1 597.15 579.61 32.48 o 5 5 1 702.29 701.75 38.21 o 6 5 1 337.42 356.31 27.22 o 7 5 1 1793.30 1709.14 72.39 o 8 5 1 1025.00 881.82 77.97 o 9 5 1 427.62 405.49 57.27 o -9 6 1 2883.75 3400.93 215.00 o -8 6 1 5060.65 5399.68 209.39 o -7 6 1 359.93 453.27 90.13 o -6 6 1 194.10 161.12 24.40 o -5 6 1 2712.24 2902.29 139.80 o -4 6 1 1687.98 1674.68 59.39 o -3 6 1 2053.82 1920.00 112.15 o -2 6 1 4413.26 4187.37 96.19 o -1 6 1 41827.73 38183.20 1379.19 o 0 6 1 212.68 178.14 16.85 o 1 6 1 0.08 -0.70 8.07 o 2 6 1 10917.60 11179.58 146.26 o 3 6 1 7263.41 6932.77 157.20 o 4 6 1 527.70 465.60 15.93 o 5 6 1 3658.61 3272.23 325.05 o 6 6 1 4266.52 4543.87 118.65 o 7 6 1 312.55 451.79 37.63 o 8 6 1 589.15 649.30 71.00 o 9 6 1 110.57 108.82 52.48 o -9 7 1 59.66 193.42 94.43 o -8 7 1 1.09 136.55 57.74 o -7 7 1 665.23 440.54 77.40 o -6 7 1 4437.54 3880.96 177.44 o -5 7 1 3851.52 3823.30 80.31 o -4 7 1 297.72 274.63 18.33 o -3 7 1 2522.85 2234.82 48.95 o -2 7 1 1140.33 1126.10 58.97 o -1 7 1 1165.88 1089.04 91.18 o 0 7 1 742.75 823.31 50.72 o 1 7 1 13095.49 12592.74 224.85 o 2 7 1 5592.92 5477.08 83.27 o 3 7 1 1031.15 1078.88 25.38 o 4 7 1 1056.07 956.66 30.21 o 5 7 1 73.43 84.30 21.65 o 6 7 1 3225.59 3308.61 130.06 o 7 7 1 745.64 718.70 38.32 o 8 7 1 1138.39 1165.76 100.04 o 9 7 1 1505.33 1249.71 97.28 o -9 8 1 209.86 338.21 98.64 o -8 8 1 716.19 417.90 68.45 o -7 8 1 31.21 107.06 34.75 o -6 8 1 1053.95 914.95 43.00 o -5 8 1 2140.74 2061.50 195.79 o -4 8 1 2848.05 2900.27 57.44 o -3 8 1 27.23 28.40 22.73 o -2 8 1 631.33 698.76 48.18 o -1 8 1 1753.20 2051.28 53.01 o 0 8 1 545.62 536.04 25.45 o 1 8 1 2071.79 2295.48 91.71 o 2 8 1 293.15 268.46 16.76 o 3 8 1 2219.89 2577.71 43.57 o 4 8 1 611.15 552.54 18.79 o 5 8 1 653.80 676.88 50.20 o 6 8 1 277.62 254.85 32.12 o 7 8 1 6.00 32.67 63.01 o 8 8 1 8.62 -34.93 57.92 o 9 8 1 35.34 140.59 87.41 o -9 9 1 400.16 394.38 98.11 o -8 9 1 2.04 19.31 86.18 o -7 9 1 678.03 760.07 78.28 o -6 9 1 6.33 48.17 25.58 o -5 9 1 237.72 183.40 63.36 o -4 9 1 742.90 686.32 64.94 o -3 9 1 0.05 -6.65 13.52 o -2 9 1 216.76 294.54 16.58 o -1 9 1 1111.36 1092.68 27.99 o 0 9 1 102.18 110.45 12.15 o 1 9 1 4.58 1.15 20.18 o 2 9 1 211.91 223.38 18.78 o 3 9 1 11.90 -2.34 26.24 o 4 9 1 942.50 960.56 21.79 o 5 9 1 57.20 75.01 34.03 o 6 9 1 217.89 164.48 26.34 o 7 9 1 122.51 29.76 22.86 o -9 10 1 57.52 98.64 77.40 o -8 10 1 76.03 0.19 55.06 o -7 10 1 301.84 241.73 96.88 o -6 10 1 26.06 22.62 32.66 o -5 10 1 357.59 341.24 21.90 o -4 10 1 558.79 536.39 28.10 o -3 10 1 326.13 272.30 23.37 o -2 10 1 42.65 83.73 11.69 o -1 10 1 2051.76 2383.80 47.19 o 0 10 1 14.45 18.16 31.59 o 1 10 1 37.99 58.03 11.43 o 2 10 1 2697.02 2807.41 185.34 o 3 10 1 3.61 35.70 28.17 o 4 10 1 126.03 97.04 18.34 o 5 10 1 99.59 127.28 27.38 o 6 10 1 15.41 35.25 26.56 o 7 10 1 202.91 256.07 40.19 o 8 10 1 195.61 172.00 94.43 o -9 11 1 1257.77 1372.81 104.18 o -8 11 1 155.59 14.48 60.85 o -6 11 1 1802.99 1972.07 89.34 o -5 11 1 1219.68 1223.68 58.62 o -4 11 1 27.05 58.10 40.19 o -3 11 1 470.89 449.26 57.48 o -2 11 1 894.28 838.14 55.11 o -1 11 1 150.00 180.92 27.29 o 0 11 1 147.01 99.42 8.87 o 1 11 1 98.36 117.75 23.43 o 2 11 1 0.70 -9.09 10.96 o 3 11 1 1972.60 1932.22 55.68 o 4 11 1 8.09 7.93 12.99 o 5 11 1 4.00 -54.41 41.95 o 6 11 1 712.07 656.36 31.63 o -9 12 1 1229.02 1207.36 151.38 o -8 12 1 43.53 17.55 82.49 o -6 12 1 44.16 -30.38 33.87 o -5 12 1 892.39 897.40 105.31 o -4 12 1 498.34 476.47 42.62 o -3 12 1 2435.96 2337.32 64.25 o -2 12 1 1919.49 1834.41 132.34 o -1 12 1 12.58 13.87 13.43 o 0 12 1 1250.07 1349.08 70.47 o 1 12 1 112.15 110.56 12.02 o 2 12 1 163.58 141.67 17.73 o 3 12 1 2558.19 2360.65 170.60 o 4 12 1 410.13 361.69 29.16 o 5 12 1 6972.65 7163.91 173.59 o 6 12 1 11.47 43.88 40.54 o 7 12 1 17.58 -78.81 84.07 o 8 12 1 0.88 205.35 91.27 o -8 13 1 156.86 77.72 67.06 o -7 13 1 67.51 13.67 61.34 o -6 13 1 169.61 152.70 47.56 o -5 13 1 5492.66 5828.45 513.29 o -4 13 1 3037.25 3126.57 170.77 o -3 13 1 74.22 106.54 29.51 o -2 13 1 1115.36 1054.13 68.10 o -1 13 1 10.10 -4.77 14.91 o 0 13 1 172.81 137.64 12.02 o 1 13 1 1947.10 1979.76 111.71 o 2 13 1 7543.69 8094.83 137.35 o 3 13 1 1279.18 1186.28 75.03 o 4 13 1 1677.57 1596.60 45.02 o 5 13 1 674.84 628.74 28.09 o 6 13 1 2.98 -40.50 31.68 o 7 13 1 1450.74 1437.46 76.17 o 8 13 1 1086.72 912.32 116.37 o -8 14 1 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