#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226565.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_2226565_Fobs loop_ _publ_author_name 'Gelbrich, Thomas' 'Haddow, Mairi F.' 'Griesser, Ulrich J.' _publ_section_title ; Polythiazide ; _journal_coeditor_code KJ2150 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1663 _journal_page_last o1664 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.149 _cell_angle_gamma 90.000 _cell_length_a 14.6659 _cell_length_b 9.5498 _cell_length_c 13.6720 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file kj2150Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.30 _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' 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 11 1 -15 178.62 133.88 59.27 o 13 1 -15 217.81 91.96 81.03 o 8 2 -15 423.88 301.48 158.92 o 10 2 -15 620.13 341.34 152.78 o 12 2 -15 210.90 93.64 85.59 o 9 3 -15 98.26 101.18 43.94 o 11 3 -15 155.02 79.27 81.40 o 13 3 -15 623.58 548.98 118.62 o 8 4 -15 167.74 220.75 65.41 o 10 4 -15 230.46 86.64 77.41 o 12 4 -15 712.47 771.13 97.95 o 9 5 -15 173.22 250.89 72.56 o 8 0 -14 2098.46 1950.43 307.61 o 10 0 -14 306.34 210.10 70.77 o 12 0 -14 960.71 1147.12 120.80 o 14 0 -14 606.16 584.63 115.23 o 7 1 -14 910.62 527.85 131.32 o 9 1 -14 159.40 159.00 46.63 o 11 1 -14 738.23 680.22 105.29 o 13 1 -14 843.74 838.67 103.26 o 15 1 -14 129.09 34.24 88.40 o 6 2 -14 91.33 43.94 30.15 o 8 2 -14 327.42 280.73 45.49 o 10 2 -14 537.21 445.35 69.37 o 12 2 -14 203.31 237.41 42.66 o 14 2 -14 1681.90 1602.83 146.83 o 7 3 -14 1385.76 1404.73 238.12 o 9 3 -14 895.65 949.80 84.60 o 11 3 -14 424.32 306.03 64.07 o 13 3 -14 169.17 142.84 53.24 o 6 4 -14 334.02 268.78 63.36 o 8 4 -14 303.26 213.37 60.78 o 10 4 -14 3433.33 3598.53 248.38 o 12 4 -14 458.53 492.02 97.21 o 7 5 -14 722.96 558.00 92.49 o 9 5 -14 28.04 0.00 150.44 o 11 5 -14 31.23 42.24 59.90 o 8 6 -14 227.95 218.70 66.43 o 10 6 -14 479.31 544.20 169.65 o 3 1 -13 413.33 311.19 74.09 o 5 1 -13 2538.47 2410.82 248.85 o 7 1 -13 103.84 130.89 41.81 o 9 1 -13 412.35 355.28 55.25 o 11 1 -13 684.68 849.64 151.18 o 13 1 -13 1449.63 1379.00 85.97 o 15 1 -13 502.77 414.82 61.07 o 4 2 -13 1658.91 1513.03 170.16 o 6 2 -13 311.37 267.40 36.80 o 8 2 -13 1068.71 836.86 73.56 o 10 2 -13 319.26 371.18 45.98 o 12 2 -13 22.91 0.00 29.34 o 14 2 -13 477.27 359.69 50.65 o 16 2 -13 302.20 350.03 76.24 o 1 3 -13 274.07 167.60 39.35 o 5 3 -13 94.96 91.47 60.81 o 7 3 -13 391.62 451.82 86.14 o 9 3 -13 561.26 573.02 59.79 o 11 3 -13 881.59 880.30 66.67 o 13 3 -13 621.71 503.39 59.07 o 15 3 -13 1026.52 959.12 120.62 o 6 4 -13 408.12 297.28 100.15 o 8 4 -13 1226.20 1370.01 171.11 o 10 4 -13 1024.11 1110.00 120.78 o 12 4 -13 453.94 492.99 62.01 o 14 4 -13 223.05 273.70 98.36 o 5 5 -13 954.56 732.24 167.60 o 7 5 -13 1999.07 1909.66 310.42 o 9 5 -13 752.51 777.04 114.46 o 11 5 -13 1008.81 894.71 106.23 o 13 5 -13 60.05 20.44 95.55 o 6 6 -13 552.07 465.51 102.20 o 8 6 -13 1090.72 1153.38 147.40 o 10 6 -13 837.37 818.39 152.19 o 12 6 -13 93.18 81.76 53.65 o 7 7 -13 70.71 11.24 56.21 o 9 7 -13 600.95 579.97 146.65 o 0 0 -12 3251.47 3244.76 318.34 o 2 0 -12 4299.04 4734.80 304.04 o 4 0 -12 1311.17 1294.33 164.03 o 6 0 -12 733.04 649.46 95.55 o 8 0 -12 5332.14 5824.17 395.56 o 10 0 -12 198.82 119.68 33.20 o 12 0 -12 1752.77 1905.27 185.96 o 14 0 -12 34.20 89.30 43.95 o 16 0 -12 390.84 392.95 126.21 o 1 1 -12 872.08 1064.36 155.18 o 3 1 -12 311.87 309.41 72.22 o 5 1 -12 593.42 483.94 45.16 o 7 1 -12 108.49 142.75 39.19 o 9 1 -12 1094.80 1103.75 128.39 o 11 1 -12 1833.25 1811.90 97.13 o 13 1 -12 49.47 63.85 25.58 o 15 1 -12 324.71 345.15 52.64 o 17 1 -12 210.30 0.00 138.10 o 2 2 -12 633.50 608.68 174.25 o 4 2 -12 3308.25 3335.89 228.38 o 6 2 -12 433.84 482.37 56.45 o 8 2 -12 138.32 112.18 25.82 o 10 2 -12 2100.30 2169.90 132.15 o 12 2 -12 754.89 687.86 62.39 o 14 2 -12 403.63 394.59 52.24 o 16 2 -12 1023.86 949.24 128.84 o -1 3 -12 474.69 334.70 76.65 o 1 3 -12 391.93 307.10 50.08 o 3 3 -12 2957.20 3143.71 345.59 o 5 3 -12 7040.41 7429.73 475.52 o 7 3 -12 3094.08 3267.76 234.50 o 9 3 -12 84.53 129.67 41.52 o 11 3 -12 1138.04 1178.39 76.34 o 13 3 -12 411.87 464.85 55.65 o 15 3 -12 24.82 0.00 41.05 o 0 4 -12 523.62 447.11 97.09 o 2 4 -12 2210.73 1911.60 461.93 o 4 4 -12 755.55 698.04 84.17 o 6 4 -12 1556.82 1656.19 121.24 o 8 4 -12 1189.69 1007.99 100.73 o 10 4 -12 636.62 659.21 71.57 o 12 4 -12 104.40 85.30 38.07 o 14 4 -12 1130.55 1036.38 165.27 o 3 5 -12 1071.69 929.13 128.26 o 5 5 -12 457.87 358.23 71.54 o 7 5 -12 457.82 439.33 81.41 o 9 5 -12 158.40 197.19 56.97 o 11 5 -12 17.57 22.56 35.56 o 13 5 -12 184.07 208.48 81.76 o 2 6 -12 246.15 183.44 45.48 o 4 6 -12 538.66 401.12 126.21 o 6 6 -12 1073.13 888.75 144.74 o 8 6 -12 25.84 0.00 37.56 o 10 6 -12 446.06 553.03 85.27 o 12 6 -12 482.46 414.92 210.53 o 3 7 -12 18.75 42.41 38.83 o 5 7 -12 70.62 128.26 50.08 o 7 7 -12 310.41 233.71 109.02 o 9 7 -12 274.62 293.12 76.90 o 11 7 -12 384.02 136.94 77.16 o 4 8 -12 233.39 86.36 63.36 o 6 8 -12 79.12 0.00 165.05 o 8 8 -12 749.29 758.81 153.30 o -1 1 -11 202.84 287.74 54.59 o 1 1 -11 2755.58 2918.08 366.63 o 3 1 -11 3018.10 3076.46 174.98 o 5 1 -11 3454.47 3574.82 163.47 o 7 1 -11 108.83 119.50 41.45 o 9 1 -11 961.26 867.77 55.25 o 11 1 -11 1058.29 1090.88 73.57 o 13 1 -11 962.75 969.09 75.75 o 15 1 -11 846.24 789.98 66.37 o 17 1 -11 148.49 170.67 61.55 o -2 2 -11 377.73 522.74 143.08 o 0 2 -11 449.66 289.89 42.87 o 2 2 -11 4459.62 4518.68 334.82 o 4 2 -11 270.37 229.65 39.02 o 6 2 -11 1953.64 2047.08 119.01 o 8 2 -11 2880.70 3183.71 172.63 o 10 2 -11 194.53 206.45 30.24 o 12 2 -11 1650.34 1716.73 103.73 o 14 2 -11 529.85 492.19 62.66 o 16 2 -11 104.53 126.34 47.30 o -3 3 -11 1422.30 1295.86 155.34 o -1 3 -11 3640.58 3865.34 265.63 o 1 3 -11 1418.91 1353.96 96.92 o 3 3 -11 75.46 73.50 23.83 o 5 3 -11 820.08 816.65 62.48 o 7 3 -11 1130.06 1122.78 65.46 o 9 3 -11 1300.38 1225.15 71.30 o 11 3 -11 2105.63 2342.91 116.46 o 13 3 -11 721.10 714.26 66.63 o 15 3 -11 94.11 21.56 73.61 o -2 4 -11 237.42 184.98 50.08 o 0 4 -11 291.32 299.91 53.36 o 2 4 -11 1466.09 1382.69 110.92 o 4 4 -11 420.01 425.38 37.68 o 6 4 -11 376.60 438.87 42.38 o 8 4 -11 2144.30 2289.73 172.58 o 10 4 -11 245.77 253.68 42.24 o 12 4 -11 47.23 104.96 36.71 o 14 4 -11 185.11 216.98 51.49 o 16 4 -11 89.72 120.48 100.32 o -3 5 -11 325.52 0.00 153.81 o -1 5 -11 1471.92 1481.86 206.44 o 1 5 -11 142.83 82.41 54.68 o 3 5 -11 3416.52 3423.23 222.59 o 5 5 -11 227.35 174.80 32.13 o 7 5 -11 445.11 358.37 69.00 o 9 5 -11 1066.67 1126.71 104.30 o 11 5 -11 1833.93 1767.55 138.32 o 13 5 -11 80.31 118.82 63.53 o 15 5 -11 160.23 169.62 70.02 o -2 6 -11 552.03 338.78 95.55 o 0 6 -11 977.63 895.76 176.29 o 2 6 -11 1755.13 1721.00 222.28 o 4 6 -11 108.88 77.51 62.23 o 6 6 -11 314.53 326.67 106.29 o 8 6 -11 325.09 411.72 92.74 o 10 6 -11 40.42 59.65 54.75 o 12 6 -11 480.37 505.88 101.18 o 14 6 -11 879.09 922.33 223.81 o 1 7 -11 508.53 472.66 88.40 o 3 7 -11 801.08 788.96 219.21 o 5 7 -11 670.61 669.62 98.39 o 7 7 -11 484.43 335.96 84.10 o 9 7 -11 200.98 245.39 46.84 o 11 7 -11 305.38 512.52 145.63 o 2 8 -11 186.08 175.27 68.47 o 4 8 -11 796.01 753.19 114.97 o 6 8 -11 1675.34 1567.61 221.77 o 8 8 -11 1736.92 1364.25 149.65 o 10 8 -11 724.53 675.52 130.30 o -4 0 -10 2537.38 2455.29 247.32 o -2 0 -10 2490.45 2560.55 337.76 o 0 0 -10 3546.28 3494.12 295.86 o 2 0 -10 4514.49 4402.65 361.78 o 4 0 -10 1078.97 808.89 125.70 o 6 0 -10 422.34 381.71 46.50 o 8 0 -10 432.96 360.54 56.97 o 10 0 -10 151.14 222.18 37.55 o 12 0 -10 8945.62 9596.43 488.84 o 14 0 -10 86.83 71.61 32.71 o 16 0 -10 303.32 330.77 56.41 o -5 1 -10 577.61 311.70 97.60 o -3 1 -10 1790.30 1793.21 132.30 o -1 1 -10 1362.47 1499.01 139.24 o 1 1 -10 658.24 643.03 62.06 o 3 1 -10 2445.62 2584.67 163.22 o 5 1 -10 2544.94 2520.43 132.96 o 7 1 -10 291.57 321.94 36.35 o 9 1 -10 358.55 308.43 30.94 o 11 1 -10 664.49 634.66 46.86 o 13 1 -10 567.35 550.81 62.96 o 15 1 -10 647.31 665.09 58.61 o 17 1 -10 589.28 440.69 123.50 o -4 2 -10 374.87 231.48 265.71 o -2 2 -10 93.48 111.38 31.82 o 0 2 -10 8638.00 8302.17 369.05 o 2 2 -10 6442.25 7134.24 361.81 o 4 2 -10 590.57 578.80 38.27 o 6 2 -10 2424.95 2447.17 129.95 o 8 2 -10 3607.72 3889.57 182.19 o 10 2 -10 995.22 991.56 59.80 o 12 2 -10 656.92 553.68 45.85 o 14 2 -10 913.29 1116.11 119.92 o 16 2 -10 317.20 236.67 72.81 o -5 3 -10 686.57 632.28 108.44 o -3 3 -10 445.56 386.35 101.43 o -1 3 -10 1258.02 1129.66 70.85 o 1 3 -10 108.10 145.90 57.18 o 3 3 -10 3836.55 3918.77 204.85 o 5 3 -10 664.66 658.59 64.33 o 7 3 -10 592.27 562.67 75.38 o 9 3 -10 1562.11 1683.98 120.68 o 11 3 -10 4228.24 4774.15 276.26 o 13 3 -10 1084.41 1085.00 97.72 o 15 3 -10 286.67 302.41 48.28 o 17 3 -10 227.67 121.31 77.95 o -4 4 -10 3082.39 3122.23 227.61 o -2 4 -10 321.97 249.78 47.56 o 0 4 -10 593.24 660.74 90.96 o 2 4 -10 2037.04 1931.82 122.49 o 4 4 -10 945.80 1025.74 70.37 o 6 4 -10 7713.07 8211.97 365.77 o 8 4 -10 2893.77 2985.11 191.14 o 10 4 -10 451.11 428.22 100.21 o 12 4 -10 17.47 25.99 39.52 o 14 4 -10 414.73 418.42 54.92 o 16 4 -10 1057.25 988.93 109.13 o -5 5 -10 120.94 63.87 104.24 o -3 5 -10 392.03 181.40 158.41 o -1 5 -10 17.90 10.78 11.67 o 1 5 -10 32.90 49.52 22.22 o 3 5 -10 33.51 0.00 22.84 o 5 5 -10 1407.47 1294.00 97.72 o 7 5 -10 97.11 118.61 45.79 o 9 5 -10 598.95 622.75 55.15 o 11 5 -10 1149.86 1124.99 98.47 o 13 5 -10 54.39 148.98 39.40 o 15 5 -10 80.94 5.79 62.19 o -4 6 -10 620.16 460.40 103.73 o -2 6 -10 127.04 171.69 31.68 o 0 6 -10 290.11 267.76 49.05 o 2 6 -10 235.98 74.71 93.85 o 4 6 -10 709.14 654.89 52.54 o 6 6 -10 1474.62 1420.35 97.41 o 8 6 -10 591.33 367.67 113.51 o 10 6 -10 67.01 88.65 46.90 o 12 6 -10 85.08 162.75 83.04 o 14 6 -10 288.43 210.02 112.93 o -3 7 -10 664.04 551.86 126.72 o -1 7 -10 1165.58 1009.71 121.10 o 1 7 -10 625.62 492.08 65.92 o 3 7 -10 911.81 864.32 87.32 o 5 7 -10 1499.85 1396.83 127.33 o 7 7 -10 854.03 990.12 109.29 o 9 7 -10 703.80 568.53 93.77 o 11 7 -10 330.86 187.53 70.52 o 13 7 -10 130.86 324.99 97.09 o 0 8 -10 1312.74 1136.94 171.18 o 2 8 -10 1194.33 740.42 203.88 o 4 8 -10 119.11 1.53 39.15 o 6 8 -10 443.55 548.55 98.11 o 8 8 -10 559.40 509.56 158.69 o 10 8 -10 222.14 66.94 158.92 o 1 9 -10 539.04 504.85 129.28 o 3 9 -10 511.59 496.17 250.38 o 5 9 -10 59.33 73.68 54.20 o 7 9 -10 197.59 337.76 128.26 o -7 1 -9 1107.72 802.76 115.48 o -5 1 -9 178.88 146.46 47.68 o -3 1 -9 4131.20 3834.03 226.09 o -1 1 -9 1177.91 1231.17 111.42 o 1 1 -9 1755.06 1644.95 72.19 o 3 1 -9 2646.63 2759.05 145.49 o 5 1 -9 2250.81 2293.38 73.67 o 7 1 -9 1594.19 1619.94 69.01 o 9 1 -9 2626.70 2811.29 154.79 o 11 1 -9 168.75 156.67 26.06 o 13 1 -9 325.46 271.80 39.02 o 15 1 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4 -9 2922.69 3266.87 186.23 o 8 4 -9 1642.43 1635.41 114.48 o 10 4 -9 1353.65 1317.36 106.48 o 12 4 -9 49.70 26.28 28.61 o 14 4 -9 58.97 73.51 35.92 o 16 4 -9 210.10 223.63 68.77 o -5 5 -9 397.18 487.36 66.76 o -3 5 -9 627.43 635.99 31.09 o -1 5 -9 4093.61 4389.83 238.80 o 1 5 -9 1571.19 1450.19 99.51 o 3 5 -9 249.67 204.96 33.55 o 5 5 -9 1448.04 1726.18 106.48 o 7 5 -9 208.30 181.77 35.60 o 9 5 -9 1801.38 1931.83 136.89 o 11 5 -9 4318.62 4592.70 328.60 o 13 5 -9 865.16 884.19 84.24 o 15 5 -9 474.34 436.95 141.14 o -4 6 -9 45.22 0.00 40.27 o -2 6 -9 441.53 497.56 54.75 o 0 6 -9 540.18 663.90 55.88 o 2 6 -9 1760.15 1725.00 117.55 o 4 6 -9 450.23 406.39 78.57 o 6 6 -9 3654.64 3913.67 333.13 o 8 6 -9 1793.92 1717.50 143.86 o 10 6 -9 90.37 88.81 62.12 o 12 6 -9 267.03 240.41 51.68 o 14 6 -9 173.55 86.36 110.88 o -3 7 -9 1453.66 1310.17 151.25 o -1 7 -9 108.32 70.52 36.28 o 1 7 -9 2064.86 2236.86 195.94 o 3 7 -9 1972.07 2100.87 221.98 o 5 7 -9 1471.80 1317.94 113.41 o 7 7 -9 2360.46 2245.86 189.11 o 9 7 -9 1366.03 1288.19 129.20 o 11 7 -9 131.21 159.86 46.40 o 13 7 -9 26.77 0.00 55.70 o -2 8 -9 952.46 962.19 124.68 o 0 8 -9 385.25 353.60 65.41 o 2 8 -9 25.58 61.05 56.89 o 4 8 -9 106.88 89.10 64.73 o 6 8 -9 734.13 680.41 127.00 o 8 8 -9 316.86 245.39 89.49 o 10 8 -9 129.38 294.84 119.57 o 12 8 -9 388.15 368.42 128.26 o -1 9 -9 470.47 475.73 82.78 o 1 9 -9 171.30 136.94 77.67 o 3 9 -9 1735.95 1720.72 241.23 o 5 9 -9 3299.57 3557.28 361.78 o 7 9 -9 916.49 957.46 148.43 o 9 9 -9 331.73 382.73 99.64 o -8 0 -8 185.06 233.52 63.36 o -6 0 -8 1208.66 1377.11 158.41 o -4 0 -8 1262.21 1606.03 141.03 o -2 0 -8 4538.79 4731.22 280.02 o 0 0 -8 15060.90 16279.50 872.76 o 2 0 -8 5366.32 5584.56 323.97 o 4 0 -8 3104.71 3265.27 174.99 o 6 0 -8 4049.91 4230.92 132.96 o 8 0 -8 4825.62 5183.96 261.11 o 10 0 -8 4249.56 4393.64 180.56 o 12 0 -8 5790.55 5870.28 276.14 o 14 0 -8 421.39 363.07 63.94 o 16 0 -8 524.50 702.10 81.11 o 18 0 -8 124.47 71.10 99.64 o -9 1 -8 416.54 306.08 199.28 o -7 1 -8 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