#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013951.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_2013951_Fobs loop_ _publ_author_name 'Muthukumar, Manivannan' 'Thanikasalam, Kanagasabapathy' 'Mohamed, E. Mothi' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Molecular conformation and supramolecular aggregation in four 2,3,4,5-tetrahydro-3,4-diphenylbenzothiazepines ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o421 _journal_page_last o426 _journal_volume 60 _journal_year 2004 _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 93.865 _cell_angle_gamma 90.000 _cell_length_a 20.3579 _cell_length_b 8.3014 _cell_length_c 22.2513 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.7800 _[local]_cod_data_source_file fa1057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03src0708 in P2~1~/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.38 _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 3 0 0 23.21 146.00 34.47 o 4 0 0 1816.77 1766.26 48.69 o 5 0 0 29.84 60.81 24.37 o 6 0 0 53651.34 49393.11 945.51 o 7 0 0 124.18 97.25 24.31 o 8 0 0 6817.94 6427.56 151.22 o 9 0 0 5.67 -24.31 24.31 o 10 0 0 6702.69 6318.40 156.78 o 11 0 0 42.19 12.13 24.25 o 12 0 0 582.86 634.81 56.19 o 13 0 0 1.45 32.68 53.43 o 14 0 0 7601.56 7606.91 242.39 o 15 0 0 183.94 158.35 42.99 o 16 0 0 2943.25 2917.89 128.92 o 17 0 0 0.11 73.12 51.47 o 18 0 0 3287.93 3550.43 176.61 o 19 0 0 53.05 146.00 68.77 o 20 0 0 519.34 567.68 62.23 o 21 0 0 13.09 19.48 32.48 o 22 0 0 1347.17 1338.28 137.71 o 23 0 0 79.43 68.09 81.04 o 24 0 0 25.66 0.00 97.01 o 25 0 0 46.22 48.75 97.50 o 26 0 0 28.60 -97.50 97.50 o 2 1 0 38.63 207.37 29.27 o 3 1 0 1452.77 1546.76 39.76 o 4 1 0 9757.72 8857.99 257.42 o 5 1 0 1529.60 1516.03 36.80 o 6 1 0 10248.78 9568.87 149.61 o 7 1 0 8705.33 8274.13 219.98 o 8 1 0 9781.38 9380.69 164.02 o 9 1 0 1686.03 1720.94 47.34 o 10 1 0 6779.82 7049.97 136.94 o 11 1 0 912.00 860.18 36.77 o 12 1 0 577.33 570.09 24.86 o 13 1 0 72.60 59.84 19.43 o 14 1 0 4.92 -18.35 18.35 o 15 1 0 3013.67 2941.06 88.40 o 16 1 0 130.20 106.14 22.26 o 17 1 0 148.04 173.93 32.46 o 18 1 0 486.41 449.45 41.77 o 19 1 0 795.63 759.30 54.29 o 20 1 0 63.81 37.83 25.11 o 21 1 0 1.86 -6.94 41.13 o 22 1 0 5.39 48.64 57.26 o 23 1 0 658.37 559.30 91.37 o 24 1 0 86.56 48.67 56.29 o 25 1 0 483.28 552.32 103.24 o 0 2 0 107.04 135.07 24.56 o 1 2 0 2963.71 2868.87 52.11 o 2 2 0 251.06 284.52 16.30 o 3 2 0 762.65 728.50 19.86 o 4 2 0 17.10 16.30 19.97 o 5 2 0 7027.40 6879.62 111.38 o 6 2 0 14.61 0.00 19.87 o 7 2 0 2455.26 2463.84 61.09 o 8 2 0 6.92 0.00 18.37 o 9 2 0 753.14 648.46 26.05 o 10 2 0 33.97 6.94 18.37 o 11 2 0 1976.78 2072.94 58.49 o 12 2 0 15.24 41.22 19.43 o 13 2 0 296.52 271.59 19.43 o 14 2 0 0.11 27.87 18.74 o 15 2 0 134.82 144.61 20.70 o 16 2 0 0.75 -12.20 20.74 o 17 2 0 2844.30 2943.79 94.05 o 18 2 0 62.41 39.15 32.52 o 19 2 0 1.68 5.43 25.10 o 20 2 0 16.09 25.92 41.39 o 21 2 0 103.67 69.72 29.46 o 22 2 0 80.81 97.37 48.68 o 23 2 0 59.81 103.57 92.78 o 24 2 0 49.09 66.93 87.52 o 25 2 0 1954.71 1882.96 236.43 o 1 3 0 127.68 114.62 16.36 o 2 3 0 669.37 582.70 16.34 o 3 3 0 372.80 367.47 17.90 o 4 3 0 694.95 648.13 17.87 o 5 3 0 1048.15 1022.81 32.53 o 6 3 0 10432.15 10486.05 222.83 o 7 3 0 142.24 144.30 18.31 o 8 3 0 4855.15 4880.48 93.84 o 9 3 0 263.29 282.55 17.84 o 10 3 0 31.15 21.66 16.28 o 11 3 0 624.98 597.19 26.12 o 12 3 0 27.18 32.45 18.12 o 13 3 0 445.84 369.15 33.73 o 14 3 0 1253.65 1192.27 46.10 o 15 3 0 1605.76 1477.21 56.55 o 16 3 0 1394.08 1460.62 57.94 o 17 3 0 350.31 363.43 25.95 o 18 3 0 249.94 197.00 54.31 o 19 3 0 283.27 284.28 32.41 o 20 3 0 94.69 -14.62 47.05 o 21 3 0 100.90 146.18 48.68 o 22 3 0 219.94 195.06 69.87 o 23 3 0 4.75 97.01 68.59 o 24 3 0 920.69 669.98 148.44 o 0 4 0 874.92 1040.27 49.17 o 1 4 0 120.64 149.18 17.38 o 2 4 0 2553.81 2691.08 47.35 o 3 4 0 0.01 0.00 16.34 o 4 4 0 782.43 805.68 25.27 o 5 4 0 2.61 13.97 18.48 o 6 4 0 15.26 24.37 17.23 o 7 4 0 223.54 227.52 17.23 o 8 4 0 827.83 892.89 34.49 o 9 4 0 210.16 243.88 23.05 o 10 4 0 810.30 876.42 32.53 o 11 4 0 15.51 0.00 17.05 o 12 4 0 883.18 989.55 34.72 o 13 4 0 66.82 71.66 17.01 o 14 4 0 408.75 450.04 32.52 o 15 4 0 53.71 81.06 31.99 o 16 4 0 477.19 440.10 38.48 o 17 4 0 5.67 26.19 21.32 o 18 4 0 134.65 189.27 29.30 o 19 4 0 47.82 94.10 29.03 o 20 4 0 10.13 24.40 28.14 o 21 4 0 0.01 -16.87 28.81 o 22 4 0 4.99 19.99 281.66 o 23 4 0 9.46 153.20 70.94 o 24 4 0 4.25 -63.74 74.94 o 1 5 0 4005.17 4299.13 87.15 o 2 5 0 243.07 242.10 18.26 o 3 5 0 3.43 14.66 15.51 o 4 5 0 656.05 693.32 23.16 o 5 5 0 0.18 32.61 16.30 o 6 5 0 6.27 -17.28 17.28 o 7 5 0 1047.01 1079.46 35.79 o 8 5 0 0.07 4.07 20.79 o 9 5 0 1724.80 1795.86 52.41 o 10 5 0 1400.33 1326.60 42.74 o 11 5 0 874.61 840.95 38.67 o 12 5 0 1156.11 1179.63 39.17 o 13 5 0 427.68 427.67 32.57 o 14 5 0 339.30 374.44 40.61 o 15 5 0 288.42 291.57 25.31 o 16 5 0 63.28 71.30 20.40 o 17 5 0 47.65 8.88 22.42 o 18 5 0 94.51 125.59 32.66 o 19 5 0 25.41 36.63 28.23 o 20 5 0 14.72 8.10 34.62 o 21 5 0 5.58 41.61 70.22 o 22 5 0 325.55 365.60 62.32 o 0 6 0 291.08 290.20 37.67 o 1 6 0 915.83 908.25 36.02 o 2 6 0 6.95 5.84 17.10 o 3 6 0 85.99 96.52 17.45 o 4 6 0 22.78 24.59 15.55 o 5 6 0 15.14 23.28 16.12 o 6 6 0 10.19 -3.25 18.21 o 7 6 0 3536.07 3710.32 93.26 o 8 6 0 125.64 122.44 24.50 o 9 6 0 1227.70 1134.88 42.35 o 10 6 0 42.50 14.96 24.77 o 11 6 0 6607.91 7171.49 186.11 o 12 6 0 207.72 204.34 26.06 o 13 6 0 14.58 12.25 21.84 o 14 6 0 103.16 114.54 20.20 o 15 6 0 849.36 833.74 42.35 o 16 6 0 1.69 -5.43 25.25 o 17 6 0 727.42 783.93 49.60 o 18 6 0 7.51 68.45 30.28 o 19 6 0 297.29 225.63 59.31 o 20 6 0 10.54 -30.30 62.27 o 21 6 0 156.37 219.67 69.11 o 1 7 0 160.42 200.30 17.98 o 2 7 0 132.40 156.33 19.28 o 3 7 0 1368.13 1364.20 43.52 o 4 7 0 6.25 45.61 20.05 o 5 7 0 144.29 130.94 18.91 o 6 7 0 25.23 30.20 19.89 o 7 7 0 602.89 708.94 32.93 o 8 7 0 45.80 63.83 21.70 o 9 7 0 17.31 43.75 24.83 o 10 7 0 970.44 1043.84 44.82 o 11 7 0 2.05 154.31 627.24 o 12 7 0 794.14 789.00 44.73 o 13 7 0 384.24 407.60 41.89 o 14 7 0 33.18 65.05 35.18 o 15 7 0 529.57 559.72 59.42 o 16 7 0 73.23 9.71 36.88 o 17 7 0 5.70 17.77 41.79 o 18 7 0 388.39 409.50 70.99 o 19 7 0 10.26 -48.75 97.98 o 0 8 0 753.87 738.12 49.11 o 1 8 0 35.10 37.74 21.42 o 2 8 0 2.07 5.78 17.10 o 3 8 0 16.97 9.83 18.93 o 4 8 0 143.17 154.39 25.33 o 5 8 0 30.94 7.01 20.03 o 6 8 0 742.80 744.24 39.03 o 7 8 0 46.72 90.54 26.13 o 8 8 0 34.44 52.46 20.05 o 9 8 0 188.21 206.40 24.18 o 10 8 0 325.18 305.66 38.56 o 11 8 0 98.68 102.67 22.99 o 12 8 0 615.27 639.74 57.45 o 13 8 0 94.67 130.51 56.48 o 14 8 0 8.64 54.99 62.52 o 15 8 0 74.06 62.18 72.34 o 16 8 0 1224.63 1262.99 152.84 o 17 8 0 48.35 146.73 146.73 o 1 9 0 1794.44 2042.54 68.37 o 2 9 0 8.16 -21.45 21.45 o 3 9 0 936.47 925.47 43.49 o 4 9 0 2.02 27.26 26.18 o 5 9 0 1.06 29.52 24.61 o 6 9 0 0.04 70.35 135.74 o 7 9 0 418.60 457.06 43.90 o 8 9 0 3.11 9.98 49.60 o 9 9 0 12.56 -8.65 31.89 o 10 9 0 4.05 48.94 37.14 o 11 9 0 878.71 748.72 79.50 o 12 9 0 15.39 73.52 62.69 o 13 9 0 65.39 65.16 76.91 o 0 10 0 91.13 58.93 81.76 o 1 10 0 188.66 227.65 52.99 o 2 10 0 0.36 11.50 40.54 o 3 10 0 57.29 0.00 80.77 o 4 10 0 21.81 -16.41 56.57 o 5 10 0 1.70 17.83 42.08 o 6 10 0 13.99 119.26 71.61 o 7 10 0 399.10 415.47 103.75 o 8 10 0 214.12 0.00 97.01 o -25 1 1 15.14 48.75 116.74 o -24 1 1 698.25 495.65 91.37 o -23 1 1 316.03 262.56 57.26 o -22 1 1 3.37 24.34 48.69 o -21 1 1 65.59 29.12 43.56 o -20 1 1 891.25 768.30 54.26 o -19 1 1 552.13 495.53 52.10 o -18 1 1 162.56 121.56 24.24 o -17 1 1 3432.49 3521.30 103.96 o -16 1 1 7.65 12.23 20.73 o -15 1 1 258.92 238.56 26.94 o -14 1 1 130.58 86.06 19.43 o -13 1 1 11.26 84.56 26.19 o -12 1 1 760.06 747.36 30.78 o -11 1 1 3938.03 3959.61 89.55 o -10 1 1 4556.30 4529.02 93.98 o -9 1 1 3634.43 3495.05 73.59 o -8 1 1 26.95 20.86 18.40 o -7 1 1 1286.09 1310.38 36.80 o -6 1 1 5100.92 4455.56 85.36 o -5 1 1 10561.10 9579.43 197.02 o -4 1 1 2.59 16.19 28.05 o -3 1 1 13522.26 11852.07 166.75 o -2 1 1 2740.46 2532.49 128.27 o 2 1 1 114.65 206.40 46.31 o 3 1 1 16276.42 14775.75 435.27 o 4 1 1 7048.10 6581.49 209.66 o 5 1 1 103.90 121.76 19.87 o 6 1 1 7404.70 7196.29 198.39 o 7 1 1 14889.96 14232.49 225.95 o 8 1 1 26255.95 25336.99 388.45 o 9 1 1 94.84 62.49 18.37 o 10 1 1 1700.32 1917.33 52.59 o 11 1 1 357.25 372.55 20.34 o 12 1 1 2185.07 2176.61 61.20 o 13 1 1 887.01 877.83 36.80 o 14 1 1 288.22 293.32 28.05 o 15 1 1 1898.22 1884.21 64.58 o 16 1 1 142.96 184.57 36.04 o 17 1 1 798.76 783.02 47.69 o 18 1 1 74.33 60.86 28.04 o 19 1 1 12.35 12.18 28.13 o 20 1 1 460.83 370.92 39.80 o 21 1 1 302.01 265.36 43.56 o 22 1 1 223.91 226.68 54.94 o 23 1 1 81.41 139.16 70.80 o 24 1 1 8.13 12.22 62.30 o 25 1 1 384.55 451.42 116.74 o -25 2 1 17.83 24.19 68.77 o -24 2 1 519.34 697.67 167.69 o -23 2 1 5.37 -56.29 56.29 o -22 2 1 414.18 530.53 68.44 o -21 2 1 0.59 81.27 34.57 o -20 2 1 13.51 34.68 32.43 o -19 2 1 95.82 138.00 31.67 o -18 2 1 893.41 831.36 44.46 o -17 2 1 148.01 160.64 24.30 o -16 2 1 52.80 65.33 23.63 o -15 2 1 1.68 20.80 18.35 o -14 2 1 6146.15 6034.42 159.44 o -13 2 1 77.62 74.92 19.43 o -12 2 1 2.68 0.00 18.37 o -11 2 1 0.15 -13.89 18.37 o -10 2 1 956.26 1043.38 38.08 o -9 2 1 0.18 0.00 18.37 o -8 2 1 2323.92 2179.15 51.68 o -7 2 1 80.33 84.43 18.05 o -6 2 1 72.27 72.94 18.38 o -5 2 1 9.63 6.95 18.40 o -4 2 1 4242.08 4061.31 63.74 o -3 2 1 0.06 16.22 19.87 o -2 2 1 10093.38 9878.79 208.97 o -1 2 1 118.16 127.36 21.89 o 0 2 1 3168.95 2925.48 46.68 o 1 2 1 1.35 32.71 30.92 o 2 2 1 4685.59 4607.63 96.44 o 3 2 1 251.81 301.93 15.46 o 4 2 1 8450.32 8193.44 140.90 o 5 2 1 0.96 0.00 21.89 o 6 2 1 11281.57 11143.06 169.65 o 7 2 1 83.96 72.81 24.31 o 8 2 1 3221.03 3362.29 82.04 o 9 2 1 6.49 6.95 18.40 o 10 2 1 124.56 137.47 18.35 o 11 2 1 5.32 34.81 18.35 o 12 2 1 497.43 599.12 30.78 o 13 2 1 5.51 -7.55 20.28 o 14 2 1 3299.88 3107.63 97.54 o 15 2 1 166.59 179.90 22.92 o 16 2 1 286.25 216.87 35.54 o 17 2 1 10.28 22.18 21.30 o 18 2 1 4691.62 4463.24 148.35 o 19 2 1 60.47 54.89 28.13 o 20 2 1 84.60 81.16 34.40 o 21 2 1 7.97 -38.82 43.51 o 22 2 1 366.13 425.33 57.50 o 23 2 1 28.85 18.32 62.53 o 24 2 1 668.01 585.01 147.20 o 25 2 1 54.91 113.50 87.07 o -25 3 1 0.05 0.08 103.06 o -24 3 1 26.38 0.08 87.07 o -23 3 1 7.27 72.94 73.12 o -22 3 1 266.13 265.99 52.56 o -21 3 1 91.04 81.08 40.64 o -20 3 1 194.54 293.21 41.64 o -19 3 1 141.24 97.34 30.75 o -18 3 1 2531.48 2660.66 89.89 o -17 3 1 60.64 13.28 23.63 o -16 3 1 38.06 13.84 19.11 o -15 3 1 972.80 961.72 40.56 o -14 3 1 373.86 424.26 34.45 o -13 3 1 629.64 665.78 34.42 o -12 3 1 429.14 449.92 28.74 o -11 3 1 92.16 127.40 17.23 o -10 3 1 2449.33 2483.69 60.72 o -9 3 1 5069.55 5190.02 102.48 o -8 3 1 73.31 48.80 16.28 o -7 3 1 2046.45 2017.59 49.35 o -6 3 1 109.75 133.31 17.25 o -5 3 1 5017.10 5126.49 86.22 o -4 3 1 1915.58 1816.67 40.72 o -3 3 1 132.26 104.00 17.28 o -2 3 1 554.23 527.53 16.30 o -1 3 1 653.80 635.69 18.61 o 0 3 1 112.73 84.26 18.61 o 1 3 1 8088.95 7936.15 146.50 o 2 3 1 18.30 10.88 16.32 o 3 3 1 1468.89 1423.14 36.56 o 4 3 1 72.00 135.55 23.20 o 5 3 1 150.16 131.01 17.28 o 6 3 1 6724.50 6838.19 119.15 o 7 3 1 214.53 223.29 18.15 o 8 3 1 6301.51 6282.28 141.01 o 9 3 1 5315.10 5752.22 109.78 o 10 3 1 717.57 685.54 25.18 o 11 3 1 273.18 306.34 23.35 o 12 3 1 964.77 978.51 39.36 o 13 3 1 167.68 144.19 18.12 o 14 3 1 47.09 8.12 20.78 o 15 3 1 1020.34 1022.86 42.18 o 16 3 1 670.64 710.86 38.38 o 17 3 1 15.81 14.61 24.36 o 18 3 1 868.67 929.30 49.71 o 19 3 1 900.80 777.41 54.12 o 20 3 1 330.76 320.58 52.71 o 21 3 1 145.86 122.08 48.80 o 22 3 1 82.86 97.71 52.64 o 23 3 1 18.61 -80.95 80.95 o 24 3 1 346.78 315.80 103.06 o -24 4 1 0.57 -48.50 97.25 o -23 4 1 253.34 387.23 254.92 o -22 4 1 0.06 101.13 49.37 o -21 4 1 906.79 903.76 71.95 o -20 4 1 94.70 113.62 43.38 o -19 4 1 309.84 235.24 33.96 o -18 4 1 45.89 34.76 22.15 o -17 4 1 27.11 71.99 23.85 o -16 4 1 38.21 42.83 19.01 o -15 4 1 0.79 3.06 21.24 o -14 4 1 0.78 0.00 17.01 o -13 4 1 165.40 151.74 18.99 o -12 4 1 59.49 65.10 19.77 o -11 4 1 494.72 536.04 25.18 o -10 4 1 260.58 244.51 18.77 o -9 4 1 4518.37 4629.97 99.27 o -8 4 1 1.92 -12.19 17.23 o -7 4 1 5862.81 5715.29 109.20 o -6 4 1 23.29 24.37 17.23 o -5 4 1 3780.95 3633.98 76.41 o -4 4 1 40.76 42.76 17.28 o -3 4 1 6535.64 6537.29 105.95 o -2 4 1 0.02 17.70 27.70 o -1 4 1 500.45 632.48 46.38 o 0 4 1 1.60 18.44 17.38 o 1 4 1 5744.34 5888.12 93.69 o 2 4 1 72.50 77.21 18.53 o 3 4 1 4649.60 4429.80 80.86 o 4 4 1 2.97 27.12 16.30 o 5 4 1 5122.00 5544.23 100.86 o 6 4 1 49.78 55.78 18.42 o 7 4 1 267.81 328.65 19.12 o 8 4 1 49.96 41.90 18.48 o 9 4 1 9.35 32.54 18.17 o 10 4 1 10.77 13.96 19.16 o 11 4 1 4124.27 4163.16 91.68 o 12 4 1 4.26 -17.01 17.01 o 13 4 1 2474.62 2585.97 67.92 o 14 4 1 180.60 170.86 27.62 o 15 4 1 1340.15 1487.65 54.40 o 16 4 1 160.57 121.89 22.98 o 17 4 1 97.63 100.58 25.59 o 18 4 1 40.02 44.23 24.23 o 19 4 1 228.11 219.73 33.58 o 20 4 1 124.44 160.53 41.79 o 21 4 1 110.84 228.17 53.50 o 22 4 1 1.77 4.49 52.50 o 23 4 1 28.58 18.32 62.53 o 24 4 1 2.13 -20.89 75.51 o -23 5 1 38.91 -16.30 86.94 o -22 5 1 433.09 514.83 95.24 o -21 5 1 5.48 40.09 35.73 o -20 5 1 517.30 422.20 55.23 o -19 5 1 27.53 22.04 36.38 o -18 5 1 232.87 223.98 33.60 o -17 5 1 111.21 112.48 24.43 o -16 5 1 422.79 501.08 35.77 o -15 5 1 57.08 87.96 18.82 o -14 5 1 66.99 30.51 22.24 o -13 5 1 466.44 460.99 35.17 o -12 5 1 791.46 711.25 34.79 o -11 5 1 1.34 -5.37 16.27 o -10 5 1 1043.89 1045.47 36.09 o -9 5 1 12.78 22.70 18.11 o -8 5 1 866.66 881.25 32.23 o -7 5 1 0.46 -13.95 18.45 o -6 5 1 472.82 454.02 19.18 o -5 5 1 50.17 10.81 16.30 o -4 5 1 32.42 26.76 14.79 o -3 5 1 249.83 264.77 16.13 o -2 5 1 86.54 91.19 16.38 o -1 5 1 1625.78 1685.82 40.83 o 0 5 1 5796.72 6064.75 119.81 o 1 5 1 348.65 415.87 17.36 o 2 5 1 275.20 298.57 15.96 o 3 5 1 192.02 211.09 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