#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201776.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_2201776_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'M\"oller, Hedwig' 'Finner, Emil' _publ_section_title ; Cilansetron hydrochloride monohydrate, modification A (monoclinic) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o38 _journal_page_last o40 _journal_volume 59 _journal_year 2003 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.438 _cell_angle_gamma 90.000 _cell_length_a 15.4031 _cell_length_b 7.3835 _cell_length_c 16.2807 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt6214Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a9946 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.60 _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' 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 0 -8 0 387.73 404.41 44.13 o 1 -8 0 247.13 223.45 26.74 o 2 -8 0 19.03 21.71 21.02 o 3 -8 0 170.94 228.39 25.30 o 4 -8 0 10.48 13.48 21.49 o 5 -8 0 31.22 25.73 21.14 o 6 -8 0 154.37 144.51 35.20 o 7 -8 0 25.60 29.18 22.22 o 1 -7 0 249.32 257.89 23.24 o 2 -7 0 116.29 134.02 21.07 o 3 -7 0 260.56 284.63 24.23 o 4 -7 0 25.80 27.18 20.63 o 5 -7 0 36.81 38.69 20.01 o 6 -7 0 125.42 119.03 21.66 o 7 -7 0 98.31 136.67 22.00 o 8 -7 0 78.25 101.52 22.82 o 9 -7 0 107.33 122.24 23.71 o 10 -7 0 11.00 14.57 20.73 o 11 -7 0 63.33 59.39 24.16 o 0 -6 0 6550.07 6948.08 100.45 o 1 -6 0 2513.84 2810.67 46.34 o 2 -6 0 254.91 225.37 21.35 o 3 -6 0 60.13 74.48 18.26 o 4 -6 0 42.23 63.01 19.35 o 5 -6 0 545.92 587.92 27.61 o 6 -6 0 768.63 812.65 30.02 o 7 -6 0 350.26 348.18 29.76 o 8 -6 0 178.38 172.11 31.21 o 9 -6 0 127.88 110.64 22.17 o 10 -6 0 294.58 273.75 25.35 o 11 -6 0 72.35 90.02 22.45 o 12 -6 0 201.40 204.20 26.35 o 13 -6 0 303.83 335.25 29.12 o 1 -5 0 24.65 38.62 15.55 o 2 -5 0 305.31 332.65 19.34 o 3 -5 0 826.26 926.02 26.37 o 4 -5 0 219.62 238.03 18.99 o 5 -5 0 5.29 23.97 15.59 o 6 -5 0 156.03 172.37 23.73 o 7 -5 0 504.65 570.94 26.12 o 8 -5 0 1006.79 1060.98 42.31 o 9 -5 0 82.25 111.20 20.46 o 10 -5 0 14.35 23.56 18.72 o 11 -5 0 158.24 168.04 22.38 o 12 -5 0 909.44 979.86 35.41 o 13 -5 0 130.17 117.77 22.58 o 14 -5 0 29.50 17.69 22.07 o 15 -5 0 90.35 92.67 24.68 o 0 -4 0 1734.10 1882.97 43.40 o 1 -4 0 6238.35 6879.39 44.05 o 2 -4 0 561.98 616.79 16.86 o 3 -4 0 800.27 837.16 18.34 o 4 -4 0 1297.11 1402.18 33.26 o 5 -4 0 318.07 342.98 15.72 o 6 -4 0 820.47 859.81 20.72 o 7 -4 0 247.13 255.82 15.95 o 8 -4 0 31.09 32.57 14.10 o 9 -4 0 553.11 609.60 38.65 o 10 -4 0 104.90 112.66 31.50 o 11 -4 0 51.66 76.18 19.20 o 12 -4 0 71.85 88.16 21.17 o 13 -4 0 325.28 302.57 38.10 o 14 -4 0 90.06 88.99 22.75 o 15 -4 0 94.50 91.76 24.14 o 16 -4 0 4.38 15.64 21.45 o 1 -3 0 535.36 653.10 14.41 o 2 -3 0 125.01 124.60 10.56 o 3 -3 0 2415.06 2600.76 25.08 o 4 -3 0 96.74 135.08 15.55 o 5 -3 0 113.51 124.11 14.40 o 6 -3 0 999.92 1165.00 20.27 o 7 -3 0 527.30 587.38 17.03 o 8 -3 0 588.71 632.13 24.53 o 9 -3 0 260.73 235.67 20.10 o 10 -3 0 299.73 332.11 23.07 o 11 -3 0 309.08 299.77 35.56 o 12 -3 0 1715.24 1823.29 48.48 o 13 -3 0 364.76 371.58 26.58 o 14 -3 0 185.53 178.82 22.47 o 15 -3 0 379.06 392.19 27.86 o 16 -3 0 20.49 1.97 21.81 o 17 -3 0 243.18 285.29 56.18 o 0 -2 0 40072.08 39037.89 122.80 o 1 -2 0 3630.43 3894.32 30.29 o 2 -2 0 743.39 767.26 26.58 o 3 -2 0 294.00 320.18 10.91 o 4 -2 0 990.59 1059.00 16.14 o 5 -2 0 3291.09 3438.78 39.56 o 6 -2 0 307.88 373.32 23.44 o 7 -2 0 810.60 873.19 22.63 o 8 -2 0 1418.14 1589.73 29.15 o 9 -2 0 505.72 517.84 21.09 o 10 -2 0 791.80 787.29 25.79 o 11 -2 0 171.31 162.07 19.49 o 12 -2 0 337.98 337.77 24.02 o 13 -2 0 323.36 301.54 24.69 o 14 -2 0 246.76 275.32 23.84 o 15 -2 0 39.69 66.53 21.96 o 16 -2 0 91.57 98.36 22.93 o 17 -2 0 120.09 122.90 24.53 o 1 -1 0 616.81 613.89 9.52 o 2 -1 0 406.90 379.06 9.08 o 3 -1 0 1345.62 1399.54 24.02 o 4 -1 0 288.11 290.52 13.51 o 5 -1 0 440.65 461.69 15.70 o 6 -1 0 410.83 454.04 25.48 o 7 -1 0 252.66 269.26 16.27 o 8 -1 0 161.13 201.67 26.64 o 9 -1 0 384.66 419.20 18.68 o 10 -1 0 320.54 345.42 19.85 o 11 -1 0 132.87 133.75 18.87 o 12 -1 0 327.79 272.30 36.29 o 13 -1 0 22.72 31.24 19.70 o 14 -1 0 479.00 490.54 27.20 o 15 -1 0 46.35 40.88 21.14 o 16 -1 0 9.77 13.28 19.45 o 17 -1 0 52.50 67.68 23.71 o 18 -1 0 51.22 51.39 23.98 o 3 0 0 3924.38 3787.09 49.06 o 4 0 0 18965.42 19077.17 287.92 o 5 0 0 19646.22 19690.34 313.18 o 6 0 0 1448.14 1563.43 30.77 o 7 0 0 8.27 29.92 13.34 o 8 0 0 11269.26 13190.89 208.44 o 9 0 0 1976.32 1993.14 31.76 o 10 0 0 5661.41 5793.46 146.68 o 11 0 0 1154.88 1125.53 39.77 o 12 0 0 546.19 605.76 27.25 o 13 0 0 1132.25 1174.11 34.27 o 14 0 0 1024.01 1000.97 33.82 o 15 0 0 0.99 0.56 21.14 o 16 0 0 91.21 152.51 23.22 o 17 0 0 23.91 48.54 22.80 o 18 0 0 5.08 -9.98 22.07 o 1 1 0 619.59 616.92 15.68 o 2 1 0 412.58 405.86 15.82 o 3 1 0 1350.51 1416.64 37.45 o 4 1 0 284.61 295.92 13.58 o 5 1 0 433.46 451.24 15.55 o 6 1 0 418.70 435.47 16.37 o 7 1 0 251.45 261.83 16.31 o 8 1 0 155.70 166.61 15.78 o 9 1 0 374.70 392.23 24.39 o 10 1 0 321.67 345.86 20.12 o 11 1 0 138.33 120.41 18.83 o 12 1 0 324.59 378.66 31.06 o 13 1 0 23.85 31.56 20.52 o 14 1 0 467.58 455.64 27.10 o 15 1 0 48.94 40.34 22.05 o 16 1 0 9.98 10.12 20.76 o 17 1 0 51.10 53.55 22.27 o 18 1 0 49.21 42.84 23.09 o 0 2 0 39962.73 40120.32 128.03 o 1 2 0 3601.77 3946.96 41.22 o 2 2 0 727.35 732.32 22.93 o 3 2 0 305.48 257.80 18.73 o 4 2 0 999.38 1087.81 28.60 o 5 2 0 3287.34 3515.64 34.38 o 6 2 0 326.67 357.77 17.58 o 7 2 0 812.59 896.70 23.71 o 8 2 0 1409.01 1599.18 29.82 o 9 2 0 482.14 488.40 24.82 o 10 2 0 767.18 789.10 26.48 o 11 2 0 173.86 183.68 20.03 o 12 2 0 345.01 350.17 25.08 o 13 2 0 316.35 326.60 29.18 o 14 2 0 245.77 231.25 24.00 o 15 2 0 42.90 41.36 21.86 o 16 2 0 96.52 109.40 44.06 o 17 2 0 121.79 130.85 26.13 o 1 3 0 542.43 657.85 25.69 o 2 3 0 129.04 125.85 19.74 o 3 3 0 2408.59 2610.35 44.13 o 4 3 0 94.18 130.93 22.06 o 5 3 0 111.79 86.08 21.05 o 6 3 0 1016.15 1133.96 36.43 o 7 3 0 521.49 531.85 30.34 o 8 3 0 584.70 572.95 32.30 o 9 3 0 253.66 230.57 20.78 o 10 3 0 306.98 269.15 22.22 o 11 3 0 320.30 360.93 23.80 o 12 3 0 1707.85 1860.43 70.98 o 13 3 0 363.50 395.15 27.06 o 14 3 0 180.45 157.94 32.88 o 15 3 0 386.94 389.74 29.02 o 16 3 0 22.69 25.64 22.06 o 17 3 0 240.68 278.77 28.59 o 0 4 0 1742.17 1931.46 45.00 o 1 4 0 6205.09 6836.16 78.09 o 2 4 0 568.28 643.04 29.90 o 3 4 0 797.96 823.04 32.22 o 4 4 0 1284.80 1397.86 39.34 o 5 4 0 311.41 285.81 27.87 o 6 4 0 811.82 863.54 37.31 o 7 4 0 254.01 248.94 28.60 o 8 4 0 29.08 45.72 26.71 o 9 4 0 550.19 556.68 39.05 o 10 4 0 111.19 86.87 21.66 o 11 4 0 51.32 47.24 20.68 o 12 4 0 71.24 82.23 22.12 o 13 4 0 328.04 281.35 31.86 o 14 4 0 90.84 56.19 28.45 o 15 4 0 91.33 81.43 23.75 o 16 4 0 4.59 12.33 23.80 o -7 -8 1 21.45 17.42 30.92 o -6 -8 1 231.95 222.82 39.48 o -5 -8 1 51.63 61.69 30.63 o -4 -8 1 93.47 125.13 35.71 o -3 -8 1 43.46 20.76 31.06 o -2 -8 1 122.91 129.48 31.50 o -1 -8 1 1315.52 1371.88 60.24 o 0 -8 1 713.24 595.72 48.48 o 1 -8 1 1064.89 1115.38 54.72 o 2 -8 1 13.50 52.98 26.27 o 3 -8 1 63.60 75.63 29.03 o 4 -8 1 19.47 61.40 32.95 o 5 -8 1 41.82 67.93 29.61 o 6 -8 1 297.05 284.36 37.89 o 7 -8 1 147.73 111.63 33.53 o -11 -7 1 361.24 304.97 42.10 o -10 -7 1 0.43 -27.14 29.90 o -9 -7 1 65.39 32.22 33.82 o -8 -7 1 162.49 148.50 36.00 o -7 -7 1 9.72 18.73 30.63 o -6 -7 1 103.99 82.16 30.77 o -5 -7 1 8.80 11.18 28.45 o -4 -7 1 60.15 55.16 29.03 o -3 -7 1 6.92 12.19 26.56 o -2 -7 1 21.49 43.26 27.29 o -1 -7 1 111.28 108.00 29.47 o 0 -7 1 139.77 157.93 30.34 o 1 -7 1 82.70 58.79 27.29 o 2 -7 1 43.58 33.24 26.71 o 3 -7 1 47.89 32.08 26.71 o 4 -7 1 38.51 75.77 26.71 o 5 -7 1 54.48 73.45 28.31 o 6 -7 1 113.37 91.16 32.22 o 7 -7 1 44.97 75.19 29.61 o 8 -7 1 151.17 115.69 33.10 o 9 -7 1 222.62 179.70 31.93 o 10 -7 1 31.29 50.80 31.93 o -13 -6 1 79.23 95.80 35.42 o -12 -6 1 1.30 4.21 32.52 o -11 -6 1 13.65 50.51 31.79 o -10 -6 1 78.28 83.61 30.77 o -9 -6 1 331.61 352.88 37.45 o -8 -6 1 143.08 159.24 31.35 o -7 -6 1 77.32 72.00 29.61 o -6 -6 1 28.02 33.53 28.02 o -5 -6 1 245.43 308.46 31.93 o -4 -6 1 358.84 285.38 32.81 o -3 -6 1 103.02 77.51 27.29 o -2 -6 1 289.25 263.46 32.08 o -1 -6 1 187.50 173.46 31.64 o 0 -6 1 305.95 311.80 34.26 o 1 -6 1 594.32 555.08 37.16 o 2 -6 1 52.73 46.89 29.76 o 3 -6 1 225.93 188.27 29.32 o 4 -6 1 116.87 120.77 30.05 o 5 -6 1 298.49 296.12 33.24 o 6 -6 1 221.75 183.04 32.22 o 7 -6 1 239.49 234.43 32.22 o 8 -6 1 37.46 37.45 27.00 o 9 -6 1 35.89 19.74 28.16 o 10 -6 1 61.32 96.38 29.90 o 11 -6 1 163.79 160.54 32.66 o 12 -6 1 216.75 164.75 35.71 o 13 -6 1 41.72 34.84 31.93 o -15 -5 1 54.55 63.72 33.24 o -14 -5 1 425.13 466.82 41.81 o -13 -5 1 41.13 28.02 31.50 o -12 -5 1 48.03 33.39 29.47 o -11 -5 1 240.17 269.70 35.13 o -10 -5 1 134.47 139.06 31.35 o -9 -5 1 338.29 332.12 33.10 o -8 -5 1 79.16 99.58 27.72 o -7 -5 1 48.73 38.32 26.27 o -6 -5 1 31.86 20.03 24.97 o -5 -5 1 319.60 291.33 28.02 o -4 -5 1 139.44 150.53 25.40 o -3 -5 1 43.95 51.97 22.79 o -2 -5 1 50.23 37.01 22.50 o -1 -5 1 432.32 352.01 28.16 o 0 -5 1 126.88 122.08 23.37 o 1 -5 1 32.45 11.47 24.24 o 2 -5 1 144.06 120.04 22.79 o 3 -5 1 246.14 221.22 25.69 o 4 -5 1 25.58 20.90 22.21 o 5 -5 1 6.80 -5.08 23.08 o 6 -5 1 300.66 268.10 29.61 o 7 -5 1 47.10 29.76 26.56 o 8 -5 1 24.49 30.92 25.98 o 9 -5 1 157.81 141.09 27.29 o 10 -5 1 110.71 128.46 27.87 o 11 -5 1 406.47 404.84 38.76 o 12 -5 1 51.40 57.34 29.90 o 13 -5 1 84.38 85.64 30.34 o 14 -5 1 28.50 49.50 28.16 o -16 -4 1 58.70 65.90 35.56 o -15 -4 1 6.00 48.34 32.81 o -14 -4 1 266.66 263.90 39.34 o -13 -4 1 134.51 132.82 33.82 o -12 -4 1 149.43 141.38 30.48 o -11 -4 1 47.94 49.93 19.36 o -10 -4 1 1155.49 1121.79 77.30 o -9 -4 1 6.98 20.39 19.40 o -8 -4 1 570.04 564.81 24.52 o -7 -4 1 455.95 486.49 46.01 o -6 -4 1 59.38 63.65 15.86 o -5 -4 1 2660.42 2662.12 39.27 o -4 -4 1 498.41 370.15 32.66 o -3 -4 1 353.45 322.04 30.56 o -2 -4 1 597.19 621.63 49.79 o -1 -4 1 1434.33 1361.56 44.27 o 0 -4 1 16108.11 16759.51 126.29 o 1 -4 1 3959.91 4200.69 63.87 o 2 -4 1 241.77 242.99 26.71 o 3 -4 1 1.63 -3.63 20.47 o 4 -4 1 2207.80 2114.06 47.61 o 5 -4 1 1361.19 1293.78 47.32 o 6 -4 1 253.51 268.10 27.14 o 7 -4 1 1496.69 1411.50 44.56 o 8 -4 1 137.97 158.37 28.60 o 9 -4 1 172.21 169.25 28.45 o 10 -4 1 248.61 258.23 33.82 o 11 -4 1 26.17 33.53 24.39 o 12 -4 1 103.32 83.32 28.60 o 13 -4 1 491.27 507.90 40.06 o 14 -4 1 704.50 698.49 46.16 o 15 -4 1 71.59 63.43 33.39 o 16 -4 1 76.80 45.87 35.42 o -17 -3 1 69.47 55.01 34.11 o -16 -3 1 18.37 11.90 32.81 o -15 -3 1 0.61 0.73 28.74 o -14 -3 1 63.15 36.29 29.47 o -13 -3 1 186.73 203.65 34.11 o -12 -3 1 508.98 553.19 40.64 o -11 -3 1 223.75 228.48 32.37 o -10 -3 1 12.14 5.52 26.27 o -9 -3 1 0.17 0.15 23.66 o -8 -3 1 290.35 368.15 83.76 o -7 -3 1 30.68 69.47 53.49 o -6 -3 1 269.34 261.60 24.17 o -5 -3 1 139.33 148.32 15.62 o -4 -3 1 334.38 279.56 23.66 o -3 -3 1 1190.26 1116.40 24.17 o -2 -3 1 753.29 706.72 19.08 o -1 -3 1 427.13 416.90 16.22 o 0 -3 1 1010.78 943.18 61.55 o 1 -3 1 118.59 124.54 20.47 o 2 -3 1 210.37 202.64 21.92 o 3 -3 1 772.40 761.20 32.95 o 4 -3 1 1025.95 1030.18 32.95 o 5 -3 1 68.66 54.72 20.47 o 6 -3 1 57.02 45.00 22.06 o 7 -3 1 510.05 537.95 29.03 o 8 -3 1 882.68 866.44 35.42 o 9 -3 1 264.79 231.53 25.98 o 10 -3 1 240.80 229.35 29.61 o 11 -3 1 139.65 168.24 30.05 o 12 -3 1 416.19 439.83 38.90 o 13 -3 1 144.66 157.20 33.39 o 14 -3 1 80.91 105.38 29.18 o 15 -3 1 73.26 119.61 30.63 o 16 -3 1 62.72 32.22 31.35 o 17 -3 1 70.23 104.51 35.27 o -17 -2 1 154.65 113.80 36.00 o -16 -2 1 134.54 186.67 33.39 o -15 -2 1 15.94 7.55 30.63 o -14 -2 1 446.10 412.10 37.45 o -13 -2 1 840.47 819.56 43.98 o -12 -2 1 238.07 230.80 31.93 o -11 -2 1 91.33 108.00 27.29 o -10 -2 1 2048.78 2047.73 52.40 o -9 -2 1 321.62 370.73 27.14 o -8 -2 1 1855.23 1911.86 44.42 o -7 -2 1 747.82 830.73 32.52 o -6 -2 1 336.96 349.68 25.84 o -5 -2 1 1616.51 1589.50 37.38 o -4 -2 1 176.09 179.42 62.13 o -3 -2 1 444.91 434.13 16.78 o -2 -2 1 499.38 486.02 21.41 o -1 -2 1 11933.37 10945.98 65.90 o 0 -2 1 57406.90 49266.34 3486.09 o 1 -2 1 13559.38 12750.28 72.43 o 2 -2 1 951.80 916.81 24.39 o 3 -2 1 615.24 630.27 22.50 o 4 -2 1 1527.53 1488.44 32.37 o 5 -2 1 756.69 717.80 29.90 o 6 -2 1 708.47 730.57 28.16 o 7 -2 1 1056.52 1079.24 34.11 o 8 -2 1 155.60 275.36 25.98 o 9 -2 1 54.19 73.01 21.92 o 10 -2 1 281.97 469.44 31.06 o 11 -2 1 248.59 256.35 28.45 o 12 -2 1 163.51 163.59 29.32 o 13 -2 1 955.00 1007.68 47.18 o 14 -2 1 366.05 384.96 36.00 o 15 -2 1 19.58 18.73 28.89 o 16 -2 1 44.03 64.01 31.35 o 17 -2 1 19.14 43.11 31.79 o -18 -1 1 154.08 188.56 37.45 o -17 -1 1 407.12 412.97 42.10 o -16 -1 1 0.87 14.08 30.48 o -15 -1 1 93.25 101.03 32.08 o -14 -1 1 661.92 598.92 40.79 o -13 -1 1 758.49 759.02 43.26 o -11 -1 1 484.31 497.74 33.68 o -10 -1 1 539.92 567.85 32.81 o -9 -1 1 324.40 346.20 27.87 o -8 -1 1 722.58 1003.90 34.69 o -6 -1 1 1097.81 1143.11 31.79 o -5 -1 1 8401.19 8375.55 66.48 o -2 -1 1 736.03 703.03 32.30 o -1 -1 1 49.10 45.29 11.39 o 0 -1 1 6888.37 6591.74 196.69 o 1 -1 1 8036.12 7113.84 39.92 o 2 -1 1 1366.22 1323.98 22.64 o 3 -1 1 16130.44 13905.29 70.11 o 4 -1 1 14837.93 12826.20 77.22 o 5 -1 1 3028.79 3452.26 45.58 o 6 -1 1 1518.72 1486.99 34.40 o 7 -1 1 4687.64 4401.30 56.90 o 8 -1 1 3781.98 3551.12 54.87 o 9 -1 1 1224.70 1194.50 36.43 o 10 -1 1 728.04 722.16 34.11 o 11 -1 1 140.05 238.20 28.74 o 12 -1 1 5591.49 5441.35 86.95 o 13 -1 1 695.55 697.62 42.82 o 14 -1 1 193.42 179.41 34.69 o 15 -1 1 19.56 80.27 29.90 o 16 -1 1 200.99 147.19 33.68 o 17 -1 1 487.30 481.49 43.55 o 18 -1 1 21.78 24.53 32.81 o -18 0 1 0.27 32.22 32.95 o -17 0 1 2.66 9.44 31.64 o -16 0 1 3.17 0.15 32.08 o -15 0 1 31.01 38.18 30.63 o -14 0 1 165.22 142.83 33.24 o -13 0 1 25.69 16.84 28.89 o -12 0 1 0.27 27.58 27.58 o -11 0 1 0.29 12.34 24.53 o -10 0 1 65.49 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