#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218343.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_2218343_Fobs loop_ _publ_author_name 'Johnston, Andrea' 'Florence, Alastair J.' 'Kennedy, Alan R.' _publ_section_title ; Chlorothiazide--pyridine (1/3) ; _journal_coeditor_code BX2144 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1105 _journal_page_last o1106 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.691 _cell_angle_beta 98.667 _cell_angle_gamma 98.134 _cell_length_a 9.0697 _cell_length_b 11.8630 _cell_length_c 11.8750 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8302 _[local]_cod_data_source_file bx2144Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gafjune05 123K colourless cut frag' _shelx_refln_list_code 4 _shelx_F_calc_maximum 197.81 _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' 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 1708.92 1670.45 27.06 o 2 0 0 6607.12 6266.36 100.62 o 3 0 0 1504.16 1433.81 29.08 o 4 0 0 655.65 621.53 18.48 o 5 0 0 1710.94 1754.82 35.50 o 6 0 0 201.25 185.25 14.06 o 7 0 0 589.75 562.91 25.14 o 8 0 0 531.96 587.03 39.14 o 9 0 0 31.85 57.55 41.18 o 10 0 0 5.19 47.77 41.54 o -10 1 0 1817.68 1769.26 90.22 o -9 1 0 49.16 36.93 34.76 o -8 1 0 42.35 56.36 39.95 o -7 1 0 243.61 204.84 24.26 o -6 1 0 593.67 584.47 21.12 o -5 1 0 4161.13 4267.34 70.92 o -4 1 0 464.06 416.81 11.88 o -3 1 0 0.12 4.05 6.14 o -2 1 0 12537.67 11878.70 181.81 o -1 1 0 1686.67 1681.28 44.52 o 0 1 0 1262.46 1223.56 15.74 o 1 1 0 160.20 188.14 6.54 o 2 1 0 3933.33 3744.71 68.05 o 3 1 0 999.85 941.05 21.93 o 4 1 0 996.29 1000.44 21.77 o 5 1 0 384.96 401.80 14.34 o 6 1 0 481.99 498.28 20.09 o 7 1 0 9.65 65.87 19.98 o 8 1 0 147.02 159.20 25.40 o 9 1 0 52.39 70.24 32.85 o 10 1 0 221.79 341.61 75.87 o -10 2 0 36.13 99.13 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6.80 o 1 5 0 859.20 856.14 17.04 o 2 5 0 726.50 742.43 18.76 o 3 5 0 92.93 109.40 9.41 o 4 5 0 74.02 59.18 11.41 o 5 5 0 130.39 116.15 17.41 o 6 5 0 37.08 27.49 25.68 o 7 5 0 226.05 151.94 33.94 o 8 5 0 254.53 237.50 36.32 o 9 5 0 135.33 57.76 42.67 o -10 6 0 100.69 302.66 66.33 o -9 6 0 154.65 125.16 44.14 o -8 6 0 338.98 424.40 41.46 o -7 6 0 463.57 478.39 36.50 o -6 6 0 252.99 240.78 29.17 o -5 6 0 1081.97 1092.06 53.38 o -4 6 0 129.13 162.21 14.50 o -3 6 0 0.58 -11.39 9.83 o -2 6 0 642.78 659.72 15.64 o -1 6 0 6538.66 6625.61 90.52 o 0 6 0 225.63 270.82 10.46 o 1 6 0 1364.14 1300.69 23.87 o 2 6 0 1354.08 1361.55 25.40 o 3 6 0 180.00 171.45 12.83 o 4 6 0 333.29 332.37 14.01 o 5 6 0 4.18 2.28 11.39 o 6 6 0 1288.61 1324.67 56.86 o 7 6 0 263.03 275.64 33.85 o 8 6 0 202.24 131.77 50.15 o -10 7 0 374.99 232.22 68.59 o -9 7 0 423.58 399.15 63.49 o -8 7 0 14.18 -7.15 32.36 o -7 7 0 181.93 182.72 31.85 o -6 7 0 14.29 -16.85 32.27 o -5 7 0 121.19 116.15 27.96 o -4 7 0 415.79 366.51 34.48 o -3 7 0 495.81 508.38 22.09 o -2 7 0 75.82 47.57 10.59 o -1 7 0 755.02 735.22 18.67 o 0 7 0 1.94 3.68 9.10 o 1 7 0 1365.13 1451.91 29.26 o 2 7 0 391.03 422.22 17.95 o 3 7 0 347.46 308.67 16.74 o 4 7 0 972.16 975.47 26.47 o 5 7 0 1341.72 1280.71 38.84 o 6 7 0 16.63 20.39 32.17 o 7 7 0 201.36 226.21 39.04 o 8 7 0 142.12 49.24 47.19 o -9 8 0 136.33 223.43 50.66 o -8 8 0 197.71 175.29 41.02 o -7 8 0 334.99 298.06 44.35 o -6 8 0 245.24 257.06 39.91 o -5 8 0 0.16 50.55 42.74 o -4 8 0 0.02 2.96 25.15 o -3 8 0 3.35 -0.18 17.56 o -2 8 0 88.75 75.66 14.97 o -1 8 0 289.75 275.64 18.46 o 0 8 0 581.81 576.81 19.72 o 1 8 0 581.97 586.38 22.44 o 2 8 0 8.63 24.91 15.46 o 3 8 0 1938.68 2023.97 52.41 o 4 8 0 396.08 384.99 21.30 o 5 8 0 349.88 384.48 35.30 o 6 8 0 181.66 144.53 34.37 o 7 8 0 57.22 54.38 43.95 o -9 9 0 51.70 76.58 73.24 o -8 9 0 3.41 84.42 54.01 o -7 9 0 296.78 316.63 48.54 o -6 9 0 0.28 63.31 45.72 o -5 9 0 79.16 80.34 44.14 o -4 9 0 204.07 196.22 26.33 o -3 9 0 365.10 379.82 24.77 o -2 9 0 988.30 1007.99 40.35 o -1 9 0 276.52 282.29 18.25 o 0 9 0 737.63 770.09 27.19 o 1 9 0 854.38 871.70 30.48 o 2 9 0 614.42 603.82 29.27 o 3 9 0 1.71 0.00 1.75 o 4 9 0 24.99 13.36 29.52 o 5 9 0 103.86 65.44 41.98 o 6 9 0 29.02 196.59 65.35 o -8 10 0 2.25 219.10 86.23 o -7 10 0 214.61 225.42 50.48 o -6 10 0 263.22 218.71 48.17 o -5 10 0 161.73 140.41 37.02 o -4 10 0 181.26 139.16 30.31 o -3 10 0 171.22 217.15 34.34 o -2 10 0 3.88 -24.12 24.72 o -1 10 0 28.49 29.75 22.52 o 0 10 0 681.13 676.83 33.06 o 1 10 0 112.16 72.47 20.51 o 2 10 0 373.72 437.03 30.99 o 3 10 0 17.83 -48.87 37.58 o 4 10 0 77.94 132.98 39.70 o 5 10 0 25.98 58.35 52.99 o 6 10 0 156.30 160.20 62.33 o -8 11 0 83.08 13.64 79.53 o -7 11 0 319.67 410.88 55.81 o -6 11 0 8.51 27.49 66.08 o -5 11 0 375.39 268.65 45.58 o -4 11 0 0.17 -14.34 31.89 o -3 11 0 124.91 123.98 38.62 o -2 11 0 163.64 229.81 31.31 o -1 11 0 45.83 77.51 30.54 o 0 11 0 315.09 253.68 33.32 o 1 11 0 142.76 167.67 28.12 o 2 11 0 223.81 278.29 40.63 o 3 11 0 362.20 394.40 45.22 o 4 11 0 87.02 102.86 41.09 o 5 11 0 82.55 115.29 62.54 o -7 12 0 391.62 378.28 82.40 o -6 12 0 283.69 257.92 67.61 o -5 12 0 34.54 -20.74 61.63 o -4 12 0 138.64 191.42 54.59 o -3 12 0 13.23 47.57 31.60 o -2 12 0 5.78 38.23 33.88 o -1 12 0 171.28 123.68 30.62 o 0 12 0 16.51 -7.50 34.97 o 1 12 0 374.70 371.60 70.45 o 2 12 0 200.35 223.43 55.81 o 3 12 0 237.71 423.85 74.69 o -5 13 0 123.04 174.94 59.90 o -4 13 0 407.48 400.21 53.50 o -3 13 0 504.40 511.38 46.10 o -2 13 0 16.85 -20.02 33.18 o -1 13 0 1175.60 1140.72 62.60 o 0 13 0 749.98 680.97 75.32 o 1 13 0 1.29 -42.44 49.85 o 2 13 0 96.07 88.61 52.34 o -2 14 0 787.12 709.59 64.19 o 0 -14 1 6.98 -14.53 46.75 o 1 -14 1 81.03 187.05 64.10 o 2 -14 1 426.95 430.97 51.68 o 3 -14 1 68.87 77.51 55.25 o -2 -13 1 4.03 21.23 52.10 o -1 -13 1 33.57 105.02 59.70 o 0 -13 1 322.18 362.97 59.53 o 1 -13 1 244.39 297.15 45.19 o 2 -13 1 54.35 89.12 47.00 o 3 -13 1 471.17 525.84 51.61 o 4 -13 1 198.96 328.53 53.76 o 5 -13 1 12.65 51.87 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363.48 32.31 o 2 -10 1 98.75 85.65 31.36 o 3 -10 1 229.20 235.06 35.32 o 4 -10 1 78.71 67.59 23.09 o 5 -10 1 143.99 134.82 47.35 o 6 -10 1 31.20 60.41 53.10 o 7 -10 1 489.62 444.82 64.23 o 8 -10 1 183.78 168.35 70.78 o -7 -9 1 19.92 82.97 38.83 o -6 -9 1 576.29 587.03 53.88 o -5 -9 1 43.58 66.08 28.41 o -4 -9 1 338.36 309.60 37.27 o -3 -9 1 4.93 31.66 18.02 o -2 -9 1 59.26 64.58 15.97 o -1 -9 1 1247.64 1334.33 32.88 o 0 -9 1 310.63 265.64 18.98 o 1 -9 1 308.24 314.75 19.74 o 2 -9 1 111.86 111.06 18.70 o 3 -9 1 214.53 189.23 23.68 o 4 -9 1 15.23 26.66 27.75 o 5 -9 1 283.33 338.68 53.11 o 6 -9 1 4.43 -4.89 38.63 o 7 -9 1 182.45 137.29 51.18 o 8 -9 1 548.57 657.01 70.59 o 9 -9 1 195.88 210.17 61.42 o -7 -8 1 465.44 428.23 58.09 o -6 -8 1 114.72 61.23 35.22 o -5 -8 1 10.88 82.49 32.46 o -4 -8 1 144.09 177.39 16.58 o -3 -8 1 81.74 106.93 16.71 o -2 -8 1 178.52 168.00 14.76 o -1 -8 1 632.27 678.90 19.32 o 0 -8 1 277.67 243.25 15.29 o 1 -8 1 4.80 3.49 11.03 o 2 -8 1 60.32 108.57 14.62 o 3 -8 1 924.24 839.94 30.69 o 4 -8 1 1867.53 1854.92 57.02 o 5 -8 1 182.65 96.25 40.53 o 6 -8 1 266.19 269.09 38.65 o 7 -8 1 52.76 50.92 27.59 o 8 -8 1 0.04 28.19 39.65 o 9 -8 1 113.43 151.61 66.84 o -8 -7 1 8.92 1.24 40.81 o -7 -7 1 1.86 42.44 36.06 o -6 -7 1 23.69 29.61 29.40 o -5 -7 1 190.47 145.16 23.93 o -4 -7 1 123.34 108.29 9.10 o -3 -7 1 11.11 13.85 11.24 o -2 -7 1 19.23 10.52 10.13 o -1 -7 1 114.10 111.91 9.24 o 0 -7 1 485.13 514.37 14.41 o 1 -7 1 103.35 98.08 9.96 o 2 -7 1 896.01 895.31 22.19 o 3 -7 1 579.61 542.37 23.44 o 4 -7 1 744.91 757.64 44.45 o 5 -7 1 949.04 905.64 44.63 o 6 -7 1 366.52 394.93 41.58 o 7 -7 1 98.21 145.79 33.25 o 8 -7 1 12.42 25.17 38.93 o 9 -7 1 113.59 122.81 42.84 o 10 -7 1 417.03 238.73 63.42 o -8 -6 1 45.90 94.95 48.77 o -7 -6 1 98.96 74.74 24.72 o -6 -6 1 1726.35 1759.25 59.97 o -5 -6 1 120.68 141.35 8.82 o -4 -6 1 1672.59 1644.58 33.29 o -3 -6 1 452.70 439.82 17.21 o -2 -6 1 156.49 142.62 9.48 o -1 -6 1 348.07 372.63 11.25 o 0 -6 1 331.48 352.46 10.45 o 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373.11 385.52 16.64 o -4 -4 1 7118.73 7274.45 110.66 o -3 -4 1 278.04 249.07 7.94 o -2 -4 1 86.43 78.69 5.40 o -1 -4 1 933.43 968.87 17.30 o 0 -4 1 3471.47 3463.39 46.75 o 1 -4 1 2048.69 1915.86 32.45 o 2 -4 1 5774.71 5518.72 80.65 o 3 -4 1 486.46 458.33 17.58 o 4 -4 1 1413.04 1439.84 33.16 o 5 -4 1 1900.95 1978.96 42.40 o 6 -4 1 317.27 276.52 25.54 o 7 -4 1 547.25 533.15 32.41 o 8 -4 1 132.70 91.62 31.69 o 9 -4 1 588.71 756.19 74.27 o 10 -4 1 54.98 120.18 88.24 o -10 -3 1 14.13 87.36 128.45 o -9 -3 1 45.50 58.35 47.54 o -8 -3 1 39.78 40.72 40.72 o -7 -3 1 355.80 355.94 24.49 o -6 -3 1 18.36 77.76 18.21 o -5 -3 1 1058.11 1060.79 31.04 o -4 -3 1 311.98 301.73 13.80 o -3 -3 1 850.57 846.09 19.25 o -2 -3 1 812.75 794.52 14.18 o -1 -3 1 4897.73 4831.45 60.74 o 0 -3 1 29320.24 27472.48 333.56 o 1 -3 1 34.30 43.47 5.42 o 2 -3 1 3870.41 3814.71 60.51 o 3 -3 1 3118.17 3096.54 57.46 o 4 -3 1 47.11 54.18 10.73 o 5 -3 1 231.38 286.74 16.58 o 6 -3 1 66.91 35.65 14.86 o 7 -3 1 152.79 171.10 30.48 o 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