#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201777.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_2201777_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'M\"oller, Hedwig' 'Finner, Emil' _publ_section_title ; Cilansetron hydrochloride monohydrate, modification B (orthorhombic) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o41 _journal_page_last o43 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3960 _cell_length_b 16.4600 _cell_length_c 30.2630 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8370 _[local]_cod_data_source_file bt6215Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b9946 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.52 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 67671.18 69435.13 970.32 o 4 0 0 4190.05 3894.44 64.09 o 6 0 0 45864.73 43516.89 701.98 o 8 0 0 1999.01 1898.71 113.80 o 1 1 0 16269.06 15566.39 212.63 o 2 1 0 27356.34 27548.00 252.16 o 3 1 0 1822.78 1890.92 27.55 o 4 1 0 27219.91 28828.58 249.17 o 5 1 0 394.55 361.77 23.36 o 6 1 0 1359.07 1436.31 44.32 o 7 1 0 330.71 378.54 37.73 o 8 1 0 389.98 318.05 52.11 o 0 2 0 34735.43 34731.94 687.01 o 1 2 0 123.21 75.47 12.58 o 2 2 0 4056.64 4034.00 45.52 o 3 2 0 708.48 766.07 19.17 o 4 2 0 1624.16 1740.58 28.75 o 5 2 0 4537.19 4220.88 58.70 o 6 2 0 4401.79 4453.87 69.48 o 7 2 0 336.07 421.67 42.53 o 8 2 0 176.57 188.07 39.53 o 1 3 0 11633.35 11981.61 112.60 o 2 3 0 8.12 35.34 13.18 o 3 3 0 12528.65 12163.69 113.80 o 4 3 0 4.21 53.91 16.17 o 5 3 0 1791.75 1783.11 34.74 o 6 3 0 0.98 37.14 22.76 o 7 3 0 460.33 474.98 41.93 o 8 3 0 0.16 20.96 38.33 o 0 4 0 8968.64 9195.25 122.79 o 1 4 0 0.90 -13.18 13.18 o 2 4 0 13227.13 13193.31 125.18 o 3 4 0 301.39 374.35 19.17 o 4 4 0 6242.85 6178.88 67.08 o 5 4 0 275.03 268.93 21.56 o 6 4 0 356.27 418.67 35.34 o 7 4 0 44.89 146.15 38.93 o 8 4 0 96.07 181.49 40.73 o 1 5 0 352.42 295.29 18.57 o 2 5 0 563.58 536.07 20.36 o 3 5 0 2453.99 2416.81 34.74 o 4 5 0 106.58 100.63 16.77 o 5 5 0 880.58 963.73 29.95 o 6 5 0 172.48 116.80 28.15 o 7 5 0 128.04 91.04 35.94 o 8 5 0 397.47 322.84 46.12 o 0 6 0 12301.48 12446.40 169.51 o 1 6 0 107.86 102.42 20.36 o 2 6 0 521.35 429.45 22.76 o 3 6 0 502.35 553.44 22.16 o 4 6 0 50.04 14.38 17.97 o 5 6 0 0.72 13.78 20.96 o 6 6 0 3445.54 3366.76 65.89 o 7 6 0 42.79 -37.14 37.14 o 8 6 0 647.60 690.00 56.90 o 1 7 0 22984.07 23121.68 220.42 o 2 7 0 6.24 19.17 20.96 o 3 7 0 3434.00 3394.31 45.52 o 4 7 0 192.90 280.31 22.76 o 5 7 0 3209.01 3003.79 52.11 o 6 7 0 21.80 81.46 39.53 o 7 7 0 1809.42 1884.33 68.88 o 8 7 0 55.36 143.15 53.31 o 0 8 0 9783.57 10671.68 145.55 o 1 8 0 846.70 827.16 30.55 o 2 8 0 1682.55 1972.98 38.93 o 3 8 0 1746.01 1851.39 34.74 o 4 8 0 628.25 687.01 32.34 o 5 8 0 24.41 65.89 24.56 o 6 8 0 480.72 589.98 45.52 o 7 8 0 0.08 66.48 39.53 o 8 8 0 89.46 95.83 44.92 o 1 9 0 1475.64 1232.06 32.94 o 2 9 0 675.91 779.85 34.14 o 3 9 0 373.94 319.85 26.95 o 4 9 0 1194.22 1158.99 39.53 o 5 9 0 344.98 306.07 33.54 o 6 9 0 82.48 43.13 34.14 o 7 9 0 759.82 824.77 61.09 o 0 10 0 2806.32 3229.00 66.48 o 1 10 0 86.16 128.78 25.16 o 2 10 0 5528.09 5611.66 78.46 o 3 10 0 252.53 245.57 29.95 o 4 10 0 3612.49 3630.30 68.88 o 5 10 0 284.95 348.60 35.94 o 6 10 0 74.44 91.64 40.13 o 7 10 0 4.91 46.72 47.92 o 1 11 0 2336.80 2184.41 46.12 o 2 11 0 0.47 -4.19 28.75 o 3 11 0 1.81 35.94 34.14 o 4 11 0 9.04 56.90 32.34 o 5 11 0 1.02 -29.35 29.35 o 6 11 0 1.96 22.16 40.13 o 7 11 0 177.76 325.83 61.09 o 0 12 0 9468.51 9303.66 156.33 o 1 12 0 298.82 264.74 32.34 o 2 12 0 1853.13 1920.27 53.31 o 3 12 0 25.76 -11.98 31.15 o 4 12 0 535.14 572.01 49.11 o 5 12 0 109.24 142.55 37.14 o 6 12 0 721.00 905.63 68.28 o 7 12 0 77.04 -108.41 113.80 o 1 13 0 5103.19 4903.69 89.25 o 2 13 0 77.79 85.65 34.14 o 3 13 0 339.64 370.16 43.13 o 4 13 0 450.37 433.05 45.52 o 5 13 0 3996.36 3995.07 94.04 o 6 13 0 44.27 194.06 68.28 o 0 14 0 659.31 630.11 68.28 o 1 14 0 393.31 378.54 41.33 o 2 14 0 23.00 4.79 34.14 o 3 14 0 40.53 149.74 40.73 o 4 14 0 208.24 114.40 46.72 o 5 14 0 115.20 164.71 43.13 o 6 14 0 164.23 177.89 65.89 o 1 15 0 2447.05 2447.35 70.68 o 2 15 0 38.10 37.14 36.54 o 3 15 0 527.81 506.72 52.11 o 4 15 0 90.98 202.45 52.11 o 5 15 0 425.38 502.53 58.10 o 0 16 0 2571.59 2754.62 124.58 o 1 16 0 33.95 163.52 47.32 o 2 16 0 1308.78 1375.81 61.09 o 3 16 0 0.00 29.95 49.71 o 4 16 0 477.67 607.95 62.29 o 5 16 0 39.65 150.94 59.90 o 1 17 0 207.14 345.00 51.51 o 2 17 0 133.97 168.91 52.11 o 3 17 0 250.24 279.71 52.11 o 4 17 0 47.71 22.16 59.30 o 0 18 0 96.12 102.42 82.66 o 1 18 0 44.59 37.14 48.52 o 2 18 0 11.04 133.57 54.51 o 3 18 0 13.10 5.99 52.11 o 1 19 0 566.37 763.67 70.08 o 2 19 0 65.00 56.90 60.50 o 1 0 1 1880.73 1828.03 28.75 o 2 0 1 101910.72 100787.72 865.50 o 3 0 1 1324.00 1463.86 25.16 o 4 0 1 2168.30 2153.86 32.94 o 5 0 1 3219.40 3157.72 50.31 o 6 0 1 2168.06 2152.66 51.51 o 7 0 1 3.38 61.69 37.14 o 8 0 1 6276.67 5198.98 126.98 o -8 1 1 2396.17 2092.17 73.67 o -7 1 1 599.83 598.36 41.93 o -6 1 1 879.00 911.62 37.14 o -5 1 1 0.55 53.31 19.17 o -4 1 1 25323.80 26962.22 238.99 o -3 1 1 2248.22 2118.52 29.95 o -2 1 1 110400.87 110020.70 1023.62 o -1 1 1 6073.00 5991.40 74.87 o 1 1 1 6075.59 6098.02 91.64 o 2 1 1 110572.46 107566.76 991.88 o 3 1 1 2235.93 2120.32 28.75 o 4 1 1 25456.43 27457.56 235.39 o 5 1 1 0.33 9.58 17.97 o 6 1 1 864.14 802.01 33.54 o 7 1 1 587.13 548.65 39.53 o 8 1 1 2438.06 2014.31 73.07 o -8 2 1 1285.16 1152.40 57.50 o -7 2 1 262.49 317.45 42.53 o -6 2 1 416.36 384.53 29.95 o -5 2 1 398.08 406.69 23.36 o -4 2 1 1784.15 1990.95 29.35 o -3 2 1 2756.32 2757.02 34.14 o -2 2 1 22183.08 22557.46 225.81 o -1 2 1 19.77 54.51 12.58 o 0 2 1 4775.12 4703.64 68.28 o 1 2 1 19.65 43.72 11.38 o 2 2 1 22185.92 22840.17 244.97 o 3 2 1 2776.09 2794.15 39.53 o 4 2 1 1791.51 1874.15 28.15 o 5 2 1 408.13 347.40 22.76 o 6 2 1 410.55 406.69 27.55 o 7 2 1 265.15 215.63 40.13 o 8 2 1 1260.82 1011.64 52.11 o -8 3 1 379.98 451.02 47.32 o -7 3 1 62.31 69.48 41.33 o -6 3 1 11.82 31.15 28.15 o -5 3 1 217.01 278.52 20.36 o -4 3 1 1675.27 1636.96 26.35 o -3 3 1 2312.51 2467.12 37.14 o -2 3 1 1228.71 1094.90 20.96 o -1 3 1 451.10 482.76 18.57 o 0 3 1 3.15 8.98 13.18 o 1 3 1 450.96 515.11 16.17 o 2 3 1 1212.87 1063.16 20.96 o 3 3 1 2313.00 2391.65 36.54 o 4 3 1 1686.84 1650.14 26.95 o 5 3 1 217.70 180.29 19.17 o 6 3 1 6.99 -8.39 27.55 o 7 3 1 62.40 58.70 32.34 o 8 3 1 400.44 442.63 43.13 o -8 4 1 165.05 120.39 37.73 o -7 4 1 642.33 646.88 44.92 o -6 4 1 56.61 59.90 25.16 o -5 4 1 515.17 510.31 26.95 o -4 4 1 772.21 841.54 22.76 o -3 4 1 1017.99 933.18 23.36 o -2 4 1 2806.11 2795.95 34.14 o -1 4 1 68.99 80.86 14.38 o 0 4 1 6581.90 6519.09 67.08 o 1 4 1 71.03 65.89 13.78 o 2 4 1 2817.67 2787.56 34.74 o 3 4 1 1039.01 995.47 22.16 o 4 4 1 766.76 905.03 21.56 o 5 4 1 517.47 468.99 22.16 o 6 4 1 59.74 52.71 26.35 o 7 4 1 646.89 587.58 43.72 o 8 4 1 172.53 125.18 34.74 o -8 5 1 46.69 -6.59 37.73 o -7 5 1 432.94 480.37 46.12 o -6 5 1 179.32 138.96 31.74 o -5 5 1 538.30 537.87 25.16 o -4 5 1 304.92 287.50 19.77 o -3 5 1 372.85 391.72 20.36 o -2 5 1 173.33 199.45 16.77 o -1 5 1 614.79 595.37 20.96 o 0 5 1 4.56 44.32 15.57 o 1 5 1 614.60 573.80 21.56 o 2 5 1 173.44 161.72 17.97 o 3 5 1 371.81 373.15 20.36 o 4 5 1 303.42 309.66 19.17 o 5 5 1 533.50 578.60 23.36 o 6 5 1 180.30 218.02 29.95 o 7 5 1 424.13 447.42 41.93 o 8 5 1 46.40 64.09 40.73 o -8 6 1 73.76 160.52 50.91 o -7 6 1 9.29 22.16 37.73 o -6 6 1 144.47 105.42 28.75 o -5 6 1 871.73 879.87 30.55 o -4 6 1 27.22 37.73 19.17 o -3 6 1 547.89 591.17 22.76 o -2 6 1 41.13 76.67 19.77 o -1 6 1 24.73 76.67 17.97 o 0 6 1 7200.05 7022.81 71.28 o 1 6 1 25.51 55.70 18.57 o 2 6 1 40.57 33.54 18.57 o 3 6 1 554.02 580.39 21.56 o 4 6 1 27.81 49.11 18.57 o 5 6 1 860.19 893.65 28.75 o 6 6 1 143.90 87.45 26.95 o 7 6 1 13.56 19.77 37.73 o 8 6 1 72.75 132.97 41.33 o -8 7 1 571.59 571.41 54.51 o -7 7 1 177.48 150.34 43.13 o -6 7 1 1662.79 1774.12 55.70 o -5 7 1 205.94 148.54 26.95 o -4 7 1 54.70 16.77 19.77 o -3 7 1 293.25 295.89 22.16 o -2 7 1 539.91 594.77 25.76 o -1 7 1 166.88 133.57 20.96 o 0 7 1 79.59 77.86 19.17 o 1 7 1 162.41 112.60 22.76 o 2 7 1 544.92 663.05 27.55 o 3 7 1 301.39 328.83 21.56 o 4 7 1 63.55 81.46 18.57 o 5 7 1 207.53 230.60 23.96 o 6 7 1 1660.66 1674.69 53.31 o 7 7 1 181.66 282.11 45.52 o 8 7 1 579.60 693.00 58.70 o -8 8 1 148.24 188.67 48.52 o -7 8 1 46.28 48.52 45.52 o -6 8 1 99.55 150.94 36.54 o -5 8 1 557.04 456.41 31.74 o -4 8 1 714.98 724.14 31.74 o -3 8 1 582.78 596.56 26.35 o -2 8 1 2331.54 2439.57 40.73 o -1 8 1 1746.93 1807.66 37.73 o 0 8 1 56.98 78.46 23.96 o 1 8 1 1742.25 1770.53 35.94 o 2 8 1 2329.57 2470.11 44.92 o 3 8 1 589.05 578.00 25.76 o 4 8 1 718.11 707.97 31.15 o 5 8 1 564.40 600.16 31.15 o 6 8 1 95.50 167.11 38.93 o 7 8 1 48.62 72.47 55.70 o 8 8 1 144.15 214.43 48.52 o -7 9 1 45.93 150.34 46.72 o -6 9 1 57.38 95.83 38.93 o -5 9 1 387.10 409.69 32.94 o -4 9 1 794.88 815.78 37.73 o -3 9 1 966.38 976.31 33.54 o -2 9 1 3270.41 3337.41 51.51 o -1 9 1 3546.73 3820.77 53.91 o 0 9 1 0.06 59.90 23.96 o 1 9 1 3553.12 3824.96 54.51 o 2 9 1 3297.37 3320.64 54.51 o 3 9 1 966.61 1012.84 32.94 o 4 9 1 817.88 913.42 39.53 o 5 9 1 385.21 375.55 34.14 o 6 9 1 65.00 107.21 41.33 o 7 9 1 45.04 24.56 44.32 o -7 10 1 230.98 192.87 55.70 o -6 10 1 20.84 148.54 45.52 o -5 10 1 290.70 286.30 35.94 o -4 10 1 216.73 159.32 31.15 o -3 10 1 134.17 113.80 26.35 o -2 10 1 810.12 917.01 36.54 o -1 10 1 258.28 316.85 25.76 o 0 10 1 1941.99 2132.30 43.13 o 1 10 1 252.71 296.49 26.35 o 2 10 1 794.25 833.75 35.34 o 3 10 1 129.78 114.40 26.35 o 4 10 1 223.50 204.25 32.94 o 5 10 1 284.14 283.91 35.94 o 6 10 1 19.85 70.68 43.13 o 7 10 1 226.19 310.86 60.50 o -7 11 1 643.79 606.15 66.48 o -6 11 1 41.90 32.94 51.51 o -5 11 1 50.13 19.77 31.15 o -4 11 1 320.90 252.76 40.13 o -3 11 1 492.92 562.42 37.14 o -2 11 1 174.65 164.71 30.55 o -1 11 1 1327.44 1369.82 43.13 o 0 11 1 172.22 135.96 26.35 o 1 11 1 1331.70 1345.27 40.13 o 2 11 1 172.56 179.69 30.55 o 3 11 1 495.85 454.61 33.54 o 4 11 1 319.92 272.53 40.13 o 5 11 1 47.61 83.85 35.94 o 6 11 1 46.08 95.83 40.73 o 7 11 1 655.43 686.41 75.47 o -6 12 1 192.74 282.71 52.71 o -5 12 1 342.51 380.94 43.13 o -4 12 1 16.81 25.16 34.74 o -3 12 1 1368.89 1315.32 47.92 o -2 12 1 156.08 97.03 31.74 o -1 12 1 61.19 44.92 31.15 o 0 12 1 1300.26 1229.67 40.73 o 1 12 1 61.61 41.93 30.55 o 2 12 1 161.79 189.87 34.14 o 3 12 1 1355.58 1319.51 50.31 o 4 12 1 17.16 13.78 39.53 o 5 12 1 342.08 317.45 42.53 o 6 12 1 192.79 176.09 50.91 o -6 13 1 233.42 277.92 56.90 o -5 13 1 149.53 245.57 44.92 o -4 13 1 1111.66 1111.07 59.90 o -3 13 1 4.50 8.98 35.34 o -2 13 1 2194.92 2329.36 62.29 o -1 13 1 497.64 486.36 43.13 o 0 13 1 22.70 -15.57 31.74 o 1 13 1 514.62 499.53 40.13 o 2 13 1 2223.67 2329.36 59.30 o 3 13 1 5.37 25.16 35.34 o 4 13 1 1145.90 1150.60 56.90 o 5 13 1 143.98 228.20 43.13 o 6 13 1 232.65 86.25 58.10 o -6 14 1 143.56 339.61 62.29 o -5 14 1 540.68 515.11 49.71 o -4 14 1 291.27 236.59 47.92 o -3 14 1 1345.35 1257.22 58.70 o -2 14 1 180.48 159.32 41.33 o -1 14 1 227.52 167.71 37.73 o 0 14 1 2809.49 2875.01 73.67 o 1 14 1 229.75 273.13 38.93 o 2 14 1 177.09 254.56 37.14 o 3 14 1 1364.94 1324.30 55.70 o 4 14 1 295.62 264.74 48.52 o 5 14 1 542.36 643.88 47.92 o 6 14 1 138.92 168.91 64.09 o -5 15 1 59.44 97.63 44.32 o -4 15 1 36.30 65.29 49.71 o -3 15 1 21.52 37.14 46.72 o -2 15 1 455.65 431.25 43.13 o -1 15 1 1723.60 1616.59 65.89 o 0 15 1 97.54 80.26 46.12 o 1 15 1 1730.12 1583.65 61.09 o 2 15 1 457.73 481.56 44.92 o 3 15 1 21.78 31.15 46.12 o 4 15 1 37.26 131.77 47.32 o 5 15 1 58.84 95.83 44.32 o -5 16 1 496.23 471.38 54.51 o -4 16 1 622.72 616.93 61.09 o -3 16 1 221.70 215.63 51.51 o -2 16 1 1927.29 2004.72 66.48 o -1 16 1 157.24 141.95 46.12 o 0 16 1 647.45 709.17 64.09 o 1 16 1 160.05 140.76 47.92 o 2 16 1 1938.91 1984.36 71.88 o 3 16 1 229.55 182.08 47.92 o 4 16 1 621.08 701.98 65.29 o 5 16 1 507.44 585.78 55.10 o -4 17 1 188.23 123.98 57.50 o -3 17 1 218.67 164.12 55.10 o -2 17 1 182.65 228.20 53.91 o -1 17 1 85.69 177.89 51.51 o 0 17 1 0.03 -26.95 55.70 o 1 17 1 88.96 198.26 56.30 o 2 17 1 185.38 175.50 56.90 o 3 17 1 215.48 204.84 51.51 o 4 17 1 191.57 269.53 57.50 o -3 18 1 44.45 85.65 61.69 o -2 18 1 21.59 -13.18 59.30 o -1 18 1 55.01 51.51 52.71 o 0 18 1 0.09 57.50 52.11 o 1 18 1 55.36 155.13 53.31 o 2 18 1 21.07 34.14 58.70 o 3 18 1 45.05 53.31 50.31 o -2 19 1 195.60 187.47 68.28 o -1 19 1 301.02 389.92 62.29 o 0 19 1 4.30 141.95 55.10 o 1 19 1 295.80 419.27 64.69 o 2 19 1 191.30 372.55 64.09 o 1 0 2 472.17 464.19 15.57 o 2 0 2 650.70 553.44 16.77 o 3 0 2 3680.22 3990.28 43.13 o 4 0 2 804.50 954.74 23.36 o 5 0 2 40.60 89.25 20.36 o 6 0 2 1852.35 1868.16 48.52 o 7 0 2 426.48 329.43 36.54 o 8 0 2 436.35 431.85 55.70 o -8 1 2 61.07 43.72 46.12 o -7 1 2 115.21 109.01 36.54 o -6 1 2 1529.40 1470.45 49.71 o -5 1 2 1637.02 1596.83 36.54 o -4 1 2 12419.75 12681.20 116.80 o -3 1 2 3885.79 4004.65 44.32 o -2 1 2 9075.98 9424.05 87.45 o -1 1 2 5441.04 5085.18 68.88 o 1 1 2 5325.73 4824.03 65.89 o 2 1 2 9043.55 9343.79 98.23 o 3 1 2 3839.58 3942.96 41.93 o 4 1 2 12408.87 12917.79 118.59 o 5 1 2 1626.03 1474.04 32.34 o 6 1 2 1519.85 1653.73 43.13 o 7 1 2 121.15 102.42 33.54 o 8 1 2 61.74 2.40 37.73 o -8 2 2 8.67 28.75 40.13 o -7 2 2 160.50 136.56 33.54 o -6 2 2 1897.80 1791.49 50.91 o -5 2 2 18.88 16.77 18.57 o -4 2 2 167.16 164.12 15.57 o -3 2 2 416.61 413.28 20.96 o -2 2 2 553.81 573.80 19.17 o -1 2 2 161.21 120.99 14.38 o 0 2 2 41040.61 38385.59 414.48 o 1 2 2 159.93 129.38 12.58 o 2 2 2 541.58 509.12 20.96 o 3 2 2 406.51 392.92 17.37 o 4 2 2 158.37 138.36 14.38 o 5 2 2 22.20 41.33 17.97 o 6 2 2 1902.73 1938.24 45.52 o 7 2 2 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