#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180949 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202933.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_2202933_Fobs loop_ _publ_author_name 'Capuano, Ben' 'Crosby, Ian T.' 'Fallon, Gary D.' 'Lloyd, Edward J.' 'Yuriev, Elizabeth' 'Egan, Simon J.' _publ_section_title ; 2-Methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine methanol solvate monohydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1367 _journal_page_last o1369 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.582 _cell_angle_gamma 90.000 _cell_length_a 25.3587 _cell_length_b 11.9729 _cell_length_c 15.6010 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file tk6132Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in C 1 2/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.30 _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' '-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 4 0 0 1271.55 1296.30 29.91 o 6 0 0 3924.85 3908.56 80.28 o 8 0 0 10035.54 10523.95 201.24 o 10 0 0 205.18 379.54 29.84 o 12 0 0 767.08 961.38 56.85 o 14 0 0 655.72 550.48 32.39 o 16 0 0 542.76 449.58 43.74 o 18 0 0 11811.41 11192.88 485.51 o 20 0 0 1187.11 1118.29 89.69 o 22 0 0 4.83 36.61 47.43 o 24 0 0 210.89 204.96 118.32 o 26 0 0 41.29 113.35 133.05 o 3 1 0 17.75 22.44 9.20 o 5 1 0 466.64 512.02 15.75 o 7 1 0 8865.14 8600.83 126.55 o 9 1 0 49.32 101.75 10.03 o 11 1 0 101.10 206.61 14.72 o 13 1 0 16.98 47.56 14.05 o 15 1 0 1358.43 1416.13 39.58 o 17 1 0 34.31 52.45 22.97 o 19 1 0 61.37 66.83 38.99 o 21 1 0 471.17 432.44 39.68 o 23 1 0 973.80 838.91 107.91 o 25 1 0 2.69 68.56 44.87 o 2 2 0 3609.35 3387.45 50.63 o 4 2 0 8081.09 7930.17 113.88 o 6 2 0 12202.47 11913.86 164.28 o 8 2 0 77.00 89.43 9.92 o 10 2 0 823.24 769.04 20.00 o 12 2 0 183.65 198.82 19.01 o 14 2 0 263.82 208.82 15.93 o 16 2 0 8181.42 8008.48 141.64 o 18 2 0 143.67 127.33 39.22 o 20 2 0 298.03 313.71 45.10 o 22 2 0 413.14 392.52 44.61 o 24 2 0 385.28 449.00 60.95 o 26 2 0 0.23 -4.28 80.14 o 1 3 0 11736.71 11389.16 178.51 o 3 3 0 80134.60 78620.70 1107.21 o 5 3 0 12712.45 12865.99 182.14 o 7 3 0 3611.14 3636.47 55.08 o 9 3 0 6.46 12.91 8.03 o 11 3 0 4423.53 4475.06 71.30 o 13 3 0 148.97 138.19 13.96 o 15 3 0 808.90 847.18 26.59 o 17 3 0 132.54 171.16 39.93 o 19 3 0 2512.19 2301.88 82.52 o 21 3 0 4836.79 4728.07 148.24 o 23 3 0 2431.85 2500.95 100.91 o 25 3 0 370.48 364.56 50.84 o 0 4 0 9285.78 9468.75 198.33 o 2 4 0 125.46 151.12 7.33 o 4 4 0 2817.92 2631.40 46.81 o 6 4 0 107.71 40.74 8.90 o 8 4 0 7099.53 7724.00 125.14 o 10 4 0 418.40 435.87 20.92 o 12 4 0 2036.60 1991.10 40.08 o 14 4 0 2478.08 2457.01 51.80 o 16 4 0 16998.90 15963.73 316.79 o 18 4 0 2533.52 2497.90 78.44 o 20 4 0 545.70 436.19 49.26 o 22 4 0 362.60 537.75 59.49 o 24 4 0 123.87 226.63 66.26 o 1 5 0 1827.32 1827.02 29.97 o 3 5 0 4287.78 4364.94 62.71 o 5 5 0 4245.33 4498.26 68.66 o 7 5 0 1160.19 1156.57 24.35 o 9 5 0 401.26 372.15 14.93 o 11 5 0 54.22 58.78 12.71 o 13 5 0 5418.88 5772.23 86.88 o 15 5 0 304.40 294.26 26.87 o 17 5 0 622.81 599.84 38.21 o 19 5 0 1417.16 1349.33 61.49 o 21 5 0 1615.03 1413.29 70.87 o 23 5 0 644.87 769.63 82.33 o 25 5 0 824.29 1108.46 199.00 o 0 6 0 10585.72 11687.53 253.75 o 2 6 0 5.25 3.81 6.82 o 4 6 0 2543.35 2484.88 39.06 o 6 6 0 43.86 34.76 10.47 o 8 6 0 1358.65 1516.01 31.46 o 10 6 0 1486.15 1528.14 35.82 o 12 6 0 2562.00 2508.86 51.76 o 14 6 0 79.41 82.13 21.39 o 16 6 0 143.02 78.22 31.92 o 18 6 0 931.95 826.68 46.44 o 20 6 0 394.81 346.51 46.78 o 22 6 0 1864.68 1915.11 98.36 o 24 6 0 388.65 395.23 108.65 o 1 7 0 22.53 36.20 9.78 o 3 7 0 56.77 68.31 8.73 o 5 7 0 12964.26 13150.89 181.98 o 7 7 0 2491.66 2534.91 45.60 o 9 7 0 7352.74 7161.47 117.86 o 11 7 0 9027.81 8569.95 135.28 o 13 7 0 12897.24 12260.27 209.67 o 15 7 0 649.36 664.14 48.18 o 17 7 0 158.28 95.49 42.92 o 19 7 0 759.37 753.21 58.48 o 21 7 0 17.73 131.85 126.66 o 23 7 0 45.83 132.51 68.76 o 0 8 0 1121.87 1176.25 41.88 o 2 8 0 10050.75 10501.49 159.13 o 4 8 0 4285.41 4167.75 65.86 o 6 8 0 725.49 750.90 23.66 o 8 8 0 476.96 452.39 21.97 o 10 8 0 759.25 684.20 28.74 o 12 8 0 553.83 622.45 31.56 o 14 8 0 367.25 418.02 30.40 o 16 8 0 1402.70 1643.80 88.99 o 18 8 0 1124.18 1129.66 74.11 o 20 8 0 328.88 302.67 67.11 o 22 8 0 10.70 63.25 74.42 o 1 9 0 212.77 246.30 15.79 o 3 9 0 6635.45 6843.01 106.44 o 5 9 0 5264.57 5218.45 83.86 o 7 9 0 293.51 290.36 18.74 o 9 9 0 2234.15 2211.71 50.63 o 11 9 0 1139.58 1215.17 37.57 o 13 9 0 80.35 114.56 25.61 o 15 9 0 551.97 553.87 43.44 o 17 9 0 1.01 23.65 55.69 o 19 9 0 22.53 13.44 36.63 o 21 9 0 1.08 173.25 64.24 o 0 10 0 999.63 933.53 37.64 o 2 10 0 4302.44 4452.22 72.68 o 4 10 0 207.84 197.23 18.54 o 6 10 0 176.87 161.30 18.04 o 8 10 0 2252.04 2092.66 50.02 o 10 10 0 204.96 218.89 24.31 o 12 10 0 542.20 529.14 38.61 o 14 10 0 2523.40 2633.18 83.79 o 16 10 0 3108.87 3308.56 107.83 o 18 10 0 100.86 102.26 55.29 o 20 10 0 77.23 65.22 75.71 o 1 11 0 591.90 629.34 27.21 o 3 11 0 2789.77 2840.45 56.13 o 5 11 0 538.28 565.31 25.39 o 7 11 0 682.51 736.75 53.71 o 9 11 0 1317.85 1205.68 46.80 o 11 11 0 56.95 113.18 42.00 o 13 11 0 2.71 68.84 37.01 o 15 11 0 30.15 86.96 57.18 o 17 11 0 75.04 179.62 69.49 o 19 11 0 329.79 341.08 207.07 o 0 12 0 4595.69 4580.71 139.67 o 2 12 0 1845.81 1905.58 51.52 o 4 12 0 567.96 547.61 30.20 o 6 12 0 337.25 325.21 32.38 o 8 12 0 2987.69 3103.13 90.46 o 10 12 0 1.01 7.72 37.00 o 12 12 0 32.34 62.37 63.44 o 14 12 0 79.65 69.00 51.70 o 16 12 0 39.57 30.53 54.18 o 1 13 0 43.23 36.90 25.70 o 3 13 0 73.14 68.39 32.39 o 5 13 0 54.84 90.52 39.98 o 7 13 0 8.19 12.60 29.54 o 9 13 0 7.79 23.02 35.31 o 11 13 0 189.82 175.50 62.13 o 13 13 0 26.95 88.58 69.61 o 15 13 0 582.51 558.75 128.05 o 0 14 0 1458.90 1463.07 109.96 o 2 14 0 991.02 1107.96 65.37 o 4 14 0 419.08 359.86 50.81 o 6 14 0 792.85 780.65 62.91 o 8 14 0 791.02 701.45 104.84 o 10 14 0 164.66 194.41 72.35 o 12 14 0 4.40 16.95 81.89 o 1 15 0 123.11 86.49 90.35 o 3 15 0 436.36 472.32 88.10 o 5 15 0 1771.59 1731.10 222.50 o 7 15 0 2340.89 1999.57 214.46 o 9 15 0 471.34 499.65 134.40 o -27 1 1 1298.95 1233.30 95.44 o -25 1 1 441.10 543.06 69.34 o -23 1 1 430.30 442.34 54.45 o -21 1 1 68.78 25.74 29.66 o -19 1 1 17868.68 17828.25 358.06 o -17 1 1 1169.64 1219.87 47.48 o -15 1 1 2954.47 2920.79 53.46 o -13 1 1 1968.67 2101.16 58.49 o -11 1 1 193.96 226.19 13.27 o -9 1 1 5293.56 5130.76 72.16 o -7 1 1 3629.92 3746.41 63.07 o -5 1 1 30871.44 30954.34 418.43 o 3 1 1 447.52 443.60 10.81 o 5 1 1 6540.89 6560.47 93.79 o 7 1 1 4307.90 3892.69 60.13 o 9 1 1 1503.87 1362.73 29.47 o 11 1 1 316.71 319.79 15.58 o 13 1 1 232.34 324.81 17.39 o 15 1 1 2239.81 2182.03 53.00 o 17 1 1 976.01 1048.57 54.77 o 19 1 1 411.82 355.07 39.89 o 21 1 1 1910.29 1849.21 91.89 o 23 1 1 135.76 330.36 69.25 o 25 1 1 26.26 51.39 71.75 o -26 2 1 1488.55 1560.91 103.94 o -24 2 1 70.73 19.27 54.21 o -22 2 1 105.86 128.98 38.03 o -20 2 1 2.57 29.86 26.85 o -18 2 1 1390.19 1329.63 65.10 o -16 2 1 3361.40 3261.44 62.29 o -14 2 1 1312.91 1241.82 32.51 o -12 2 1 1745.92 1785.23 33.38 o -10 2 1 40.76 14.41 8.67 o -8 2 1 8.31 11.00 6.26 o -6 2 1 9918.31 9734.49 138.19 o -4 2 1 7019.50 7137.42 108.53 o -2 2 1 170.54 126.36 4.90 o 0 2 1 2008.53 2070.88 38.95 o 2 2 1 19568.63 19259.67 305.38 o 4 2 1 4683.72 4620.50 68.45 o 6 2 1 6599.32 6882.59 129.16 o 8 2 1 7615.66 8271.26 119.01 o 10 2 1 2089.71 2005.69 38.78 o 12 2 1 2836.01 2791.17 48.62 o 14 2 1 4307.95 4291.87 76.50 o 16 2 1 274.44 248.20 36.83 o 18 2 1 1947.76 1794.88 69.81 o 20 2 1 157.46 196.37 40.45 o 22 2 1 504.84 498.67 68.59 o 24 2 1 65.23 114.11 54.70 o -27 3 1 396.79 408.00 89.69 o -25 3 1 758.94 757.52 70.27 o -23 3 1 42.82 33.07 35.62 o -21 3 1 5303.67 5120.52 157.90 o -19 3 1 1002.65 871.55 55.73 o -17 3 1 72.79 104.25 73.19 o -15 3 1 218.24 192.41 19.38 o -13 3 1 141.40 162.12 16.15 o -11 3 1 10388.29 10983.05 166.02 o -9 3 1 5304.37 5007.79 75.30 o -7 3 1 2244.54 2496.18 39.96 o -5 3 1 6839.57 6798.89 100.60 o -3 3 1 117166.02 111352.27 1553.77 o -1 3 1 8939.07 8547.12 114.12 o 1 3 1 15367.87 14609.83 210.46 o 3 3 1 1375.18 1235.59 21.59 o 5 3 1 9925.62 9581.71 145.02 o 7 3 1 1159.13 1318.09 23.93 o 9 3 1 163.65 175.39 13.87 o 11 3 1 269.87 236.23 19.12 o 13 3 1 75.37 99.76 17.64 o 15 3 1 976.21 902.71 35.97 o 17 3 1 1777.95 1688.85 83.44 o 19 3 1 25.23 51.77 59.98 o 21 3 1 880.23 868.77 67.15 o 23 3 1 99.47 141.12 47.21 o 25 3 1 70.46 138.87 75.58 o -26 4 1 44.86 162.13 97.47 o -24 4 1 209.09 187.92 51.21 o -22 4 1 301.27 344.14 41.19 o -20 4 1 1166.27 1130.53 73.33 o -18 4 1 1773.94 1653.83 60.36 o -16 4 1 9455.55 9360.44 165.23 o -14 4 1 178.25 164.77 18.21 o -12 4 1 135.09 165.25 15.83 o -10 4 1 0.15 11.94 13.96 o -8 4 1 14010.80 15157.18 231.96 o -6 4 1 2523.13 2588.42 46.75 o -4 4 1 3125.39 3055.37 48.28 o -2 4 1 541.70 545.03 15.95 o 0 4 1 3254.64 3261.84 47.28 o 2 4 1 2778.75 2571.49 39.35 o 4 4 1 106.59 153.03 7.75 o 6 4 1 997.13 891.16 20.06 o 8 4 1 524.75 455.36 16.90 o 10 4 1 274.76 261.13 16.07 o 12 4 1 422.50 350.92 23.23 o 14 4 1 2134.81 2213.59 55.27 o 16 4 1 1485.75 1584.33 59.80 o 18 4 1 167.53 213.44 44.40 o 20 4 1 1.52 52.39 46.76 o 22 4 1 192.17 383.75 74.05 o 24 4 1 860.12 864.92 89.81 o -25 5 1 703.29 874.31 85.14 o -23 5 1 1990.63 2142.85 89.55 o -21 5 1 269.35 215.92 36.11 o -19 5 1 1341.26 1354.30 58.28 o -17 5 1 1333.04 1305.63 50.44 o -15 5 1 1116.53 1125.14 32.33 o -13 5 1 2358.45 2294.88 47.99 o -11 5 1 3878.44 3642.92 60.86 o -9 5 1 18.45 -6.00 8.74 o -7 5 1 3595.62 3444.81 49.93 o -5 5 1 61.88 67.45 7.19 o -3 5 1 910.33 850.64 17.59 o -1 5 1 2486.65 2634.41 40.91 o 1 5 1 4.19 20.77 9.34 o 3 5 1 19149.83 19010.10 259.52 o 5 5 1 4323.92 4216.67 64.73 o 7 5 1 401.25 369.83 14.97 o 9 5 1 47.58 62.76 17.48 o 11 5 1 687.93 556.08 26.31 o 13 5 1 619.70 609.34 29.85 o 15 5 1 144.04 113.70 25.90 o 17 5 1 1857.00 1837.02 76.93 o 19 5 1 1534.29 1437.47 89.63 o 21 5 1 1090.94 1095.28 74.30 o 23 5 1 814.34 797.48 72.81 o -24 6 1 422.68 337.75 55.92 o -22 6 1 291.41 480.47 70.61 o -20 6 1 1071.54 1081.98 64.32 o -18 6 1 6043.20 5956.47 148.10 o -16 6 1 4229.93 4005.80 97.84 o -14 6 1 12200.27 12278.53 188.03 o -12 6 1 52.60 56.78 14.35 o -10 6 1 30.63 47.75 14.51 o -8 6 1 378.67 482.97 18.13 o -6 6 1 477.62 687.46 18.16 o -4 6 1 2071.14 2055.67 35.30 o -2 6 1 9098.79 9078.48 121.54 o 0 6 1 12193.18 12256.48 173.14 o 2 6 1 9149.30 8929.31 127.23 o 4 6 1 216.62 253.38 12.46 o 6 6 1 992.55 966.45 21.98 o 8 6 1 356.64 323.67 18.51 o 10 6 1 846.57 864.13 26.02 o 12 6 1 415.30 422.79 28.02 o 14 6 1 1818.38 1758.05 47.96 o 16 6 1 643.50 654.49 40.56 o 18 6 1 5.11 37.27 42.37 o 20 6 1 566.96 436.40 49.30 o 22 6 1 836.23 844.38 74.68 o -25 7 1 40.73 131.07 135.93 o -23 7 1 19.36 84.68 64.11 o -21 7 1 31.25 133.65 59.42 o -19 7 1 51.07 70.57 40.46 o -17 7 1 277.02 358.93 45.61 o -15 7 1 1212.93 1124.86 46.32 o -13 7 1 748.65 772.92 32.54 o -11 7 1 50.19 51.81 14.23 o -9 7 1 9.65 9.45 12.53 o -7 7 1 652.69 633.40 25.40 o -5 7 1 356.70 358.79 15.27 o -3 7 1 562.71 558.54 16.44 o -1 7 1 631.80 598.27 15.43 o 1 7 1 3032.97 3078.86 51.87 o 3 7 1 9282.01 9920.76 144.44 o 5 7 1 996.07 923.70 23.21 o 7 7 1 58.96 80.89 13.13 o 9 7 1 25.11 10.52 17.01 o 11 7 1 1607.49 1510.14 47.96 o 13 7 1 4.95 -17.41 17.41 o 15 7 1 94.90 76.16 31.24 o 17 7 1 470.68 542.27 53.41 o 19 7 1 91.14 138.19 48.07 o 21 7 1 3.58 28.08 50.45 o 23 7 1 761.02 733.77 102.39 o -24 8 1 392.76 368.98 76.67 o -22 8 1 292.08 375.61 63.92 o -20 8 1 351.21 343.73 45.53 o -18 8 1 57.80 84.94 39.10 o -16 8 1 112.27 140.94 32.19 o -14 8 1 81.61 69.44 23.68 o -12 8 1 583.63 547.66 22.93 o -10 8 1 419.01 488.82 23.08 o -8 8 1 138.40 105.53 14.36 o -6 8 1 801.04 883.78 23.25 o -4 8 1 2640.41 2827.58 51.83 o -2 8 1 4760.04 4479.86 66.53 o 0 8 1 3075.51 3087.13 52.39 o 2 8 1 71.12 81.72 11.44 o 4 8 1 6.34 -3.30 11.27 o 6 8 1 896.10 942.58 32.75 o 8 8 1 658.58 657.23 23.32 o 10 8 1 11.50 19.03 15.86 o 12 8 1 15.69 22.55 21.18 o 14 8 1 50.44 100.68 62.09 o 16 8 1 2186.54 2247.16 81.83 o 18 8 1 149.61 301.02 88.71 o 20 8 1 108.77 184.78 102.56 o 22 8 1 7.98 209.98 79.74 o -23 9 1 2078.87 2079.80 120.02 o -21 9 1 5815.80 6041.77 199.51 o -19 9 1 641.22 592.62 78.66 o -17 9 1 1180.67 1157.40 90.94 o -15 9 1 89.59 76.59 33.50 o -13 9 1 1464.46 1392.65 49.79 o -11 9 1 28.48 33.24 15.89 o -9 9 1 462.07 525.88 25.77 o -7 9 1 2401.26 2296.14 48.07 o -5 9 1 4.64 50.32 41.93 o -3 9 1 161.03 154.41 14.07 o -1 9 1 1.52 3.37 10.58 o 1 9 1 3543.20 3626.30 56.36 o 3 9 1 4530.18 4301.61 68.61 o 5 9 1 3780.33 3803.84 67.89 o 7 9 1 147.84 166.10 22.38 o 9 9 1 422.86 391.58 25.93 o 11 9 1 252.84 248.44 25.89 o 13 9 1 439.12 442.90 34.27 o 15 9 1 51.95 37.12 33.83 o 17 9 1 93.72 111.10 47.01 o 19 9 1 4227.97 4307.62 170.31 o 21 9 1 1129.74 1285.90 95.47 o -20 10 1 274.53 285.23 227.92 o -18 10 1 209.26 247.44 55.63 o -16 10 1 1027.93 1007.80 61.07 o -14 10 1 1575.85 1559.47 68.97 o -12 10 1 24.08 50.65 29.13 o -10 10 1 89.22 110.47 17.63 o -8 10 1 2251.31 2342.97 55.92 o -6 10 1 30.84 54.74 30.69 o -4 10 1 298.70 262.69 15.78 o -2 10 1 1053.53 946.80 30.28 o 0 10 1 8.75 25.62 14.64 o 2 10 1 104.87 115.98 16.84 o 4 10 1 1432.66 1494.16 33.98 o 6 10 1 2313.97 2317.78 51.72 o 8 10 1 572.14 621.33 35.08 o 10 10 1 1236.00 1285.56 41.11 o 12 10 1 364.51 440.17 43.90 o 14 10 1 446.98 437.23 41.11 o 16 10 1 1142.19 1188.11 88.87 o 18 10 1 0.65 -32.31 44.97 o -19 11 1 23.13 6.81 70.49 o -17 11 1 7.85 56.04 40.11 o -15 11 1 88.81 69.09 45.53 o -13 11 1 147.39 109.81 35.68 o -11 11 1 891.69 900.83 46.58 o -9 11 1 188.13 229.20 37.86 o -7 11 1 706.99 735.97 28.26 o -5 11 1 2834.68 2825.63 55.48 o -3 11 1 1138.55 1065.06 31.62 o -1 11 1 2477.11 2446.10 50.45 o 1 11 1 100.96 101.51 18.03 o 3 11 1 7462.14 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