#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:39 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180842 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017305.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_2017305_Fobs loop_ _publ_author_name 'Blanco, Maria C.' 'Palma, Alirio' 'Bahsas, Ali' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Different hydrogen-bonded structures in three 2-thienyl-substituted tetrahydro-1,4-epoxy-1-benzazepines ; _journal_coeditor_code GG3212 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o487 _journal_page_last o491 _journal_volume 65 _journal_year 2009 _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 100.120 _cell_angle_gamma 90.000 _cell_length_a 15.0420 _cell_length_b 15.7390 _cell_length_c 5.6216 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file gg3212IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' cab87n - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.36 _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 7011.94 6878.88 79.99 o 4 0 0 414.88 423.07 10.23 o 5 0 0 6180.15 6500.79 63.23 o 6 0 0 2610.83 2441.83 29.31 o 7 0 0 1299.64 1422.08 21.04 o 8 0 0 2632.41 2739.66 33.94 o 9 0 0 337.77 327.91 11.96 o 10 0 0 1679.08 1674.57 26.38 o 11 0 0 0.06 -10.33 10.33 o 12 0 0 9342.20 9321.61 103.37 o 13 0 0 118.08 134.33 13.88 o 14 0 0 753.21 759.54 20.15 o 15 0 0 51.99 112.76 24.41 o 16 0 0 0.54 -6.26 12.26 o 17 0 0 268.30 251.85 23.37 o 18 0 0 122.46 125.27 39.68 o 19 0 0 493.06 422.97 59.47 o 2 1 0 1102.47 1053.42 21.78 o 3 1 0 5518.80 5442.47 38.13 o 4 1 0 39.57 53.64 4.78 o 5 1 0 990.53 989.91 11.31 o 6 1 0 1.32 -4.10 4.10 o 7 1 0 694.61 684.62 10.41 o 8 1 0 387.74 395.24 9.35 o 9 1 0 1565.94 1559.03 18.43 o 10 1 0 9.23 8.88 6.48 o 11 1 0 146.29 142.00 7.68 o 12 1 0 182.56 216.01 9.02 o 13 1 0 24.65 23.77 7.42 o 14 1 0 55.44 71.63 8.36 o 15 1 0 527.69 535.84 18.00 o 16 1 0 12.34 18.00 10.27 o 17 1 0 110.35 143.89 21.19 o 18 1 0 45.74 18.52 17.34 o 19 1 0 28.79 20.22 39.98 o 1 2 0 3053.42 2808.05 91.46 o 2 2 0 2444.55 2372.64 24.91 o 3 2 0 1052.51 1030.02 11.22 o 4 2 0 266.83 272.75 7.52 o 5 2 0 2655.12 2597.45 21.71 o 6 2 0 34.34 22.16 4.28 o 7 2 0 2063.32 2014.87 19.41 o 8 2 0 494.64 517.66 8.96 o 9 2 0 111.10 141.81 6.38 o 10 2 0 277.78 288.54 8.87 o 11 2 0 1435.81 1378.11 17.30 o 12 2 0 0.94 10.30 6.68 o 13 2 0 107.05 111.61 7.96 o 14 2 0 58.71 56.18 7.54 o 15 2 0 1.76 11.85 8.31 o 16 2 0 176.08 180.20 11.97 o 17 2 0 153.73 185.97 14.97 o 18 2 0 0.11 -15.34 17.47 o 19 2 0 338.50 316.97 30.98 o 1 3 0 1468.93 1454.70 15.40 o 2 3 0 6187.20 6273.80 55.99 o 3 3 0 969.83 973.74 17.73 o 4 3 0 3691.13 3592.79 33.56 o 5 3 0 1849.76 1924.26 21.72 o 6 3 0 252.91 294.84 10.69 o 7 3 0 800.80 823.27 13.15 o 8 3 0 1784.08 1759.15 21.29 o 9 3 0 354.70 332.85 8.59 o 10 3 0 680.55 578.22 10.81 o 11 3 0 4.56 8.24 6.65 o 12 3 0 1229.66 1224.99 17.97 o 13 3 0 36.65 34.85 9.69 o 14 3 0 642.25 605.48 16.82 o 15 3 0 87.14 117.29 14.85 o 16 3 0 272.81 298.93 15.94 o 17 3 0 340.95 332.16 22.69 o 18 3 0 159.03 149.12 20.99 o 19 3 0 2.93 21.70 23.47 o 0 4 0 25714.41 23558.54 267.79 o 1 4 0 796.37 805.93 11.88 o 2 4 0 131.64 154.19 7.48 o 3 4 0 454.52 474.55 11.54 o 4 4 0 74.00 68.40 6.91 o 5 4 0 63.47 35.14 6.56 o 6 4 0 590.78 616.87 12.24 o 7 4 0 847.24 1012.22 15.08 o 8 4 0 97.32 119.92 7.78 o 9 4 0 4.11 2.90 7.32 o 10 4 0 459.78 481.51 13.32 o 11 4 0 50.12 49.06 8.05 o 12 4 0 816.43 754.76 16.08 o 13 4 0 213.21 214.37 11.88 o 14 4 0 130.22 136.32 12.12 o 15 4 0 8.74 -2.28 11.07 o 16 4 0 0.63 -12.34 12.34 o 17 4 0 5.58 23.16 23.48 o 18 4 0 8.56 27.43 19.18 o 1 5 0 344.89 354.06 9.05 o 2 5 0 2238.40 2179.06 25.37 o 3 5 0 0.82 5.48 6.08 o 4 5 0 1451.80 1305.69 20.83 o 5 5 0 7.74 19.06 6.72 o 6 5 0 988.26 977.68 15.89 o 7 5 0 358.72 353.60 10.89 o 8 5 0 2653.18 2756.02 29.76 o 9 5 0 98.20 106.57 8.65 o 10 5 0 482.86 468.22 12.82 o 11 5 0 0.16 25.84 8.34 o 12 5 0 310.94 319.62 14.92 o 13 5 0 15.49 -7.75 7.75 o 14 5 0 11.75 4.32 11.00 o 15 5 0 25.43 29.89 11.97 o 16 5 0 393.14 442.79 21.38 o 17 5 0 306.37 261.79 21.97 o 18 5 0 159.74 138.88 21.37 o 0 6 0 2703.68 2880.48 41.72 o 1 6 0 697.01 606.15 12.14 o 2 6 0 2.71 3.79 6.13 o 3 6 0 6.80 -6.49 6.49 o 4 6 0 2.26 22.86 6.62 o 5 6 0 4447.51 4632.82 52.38 o 6 6 0 187.04 170.63 9.97 o 7 6 0 1555.01 1555.65 20.99 o 8 6 0 591.49 619.70 14.40 o 9 6 0 163.86 192.01 10.15 o 10 6 0 290.09 286.06 10.73 o 11 6 0 1946.14 1930.28 26.07 o 12 6 0 454.47 389.68 13.66 o 13 6 0 11.12 15.58 9.10 o 14 6 0 283.85 268.72 13.15 o 15 6 0 107.90 125.90 17.47 o 16 6 0 180.02 226.87 18.45 o 17 6 0 776.58 796.56 33.38 o 18 6 0 2.00 1.43 22.28 o 1 7 0 2230.75 2207.71 25.99 o 2 7 0 0.13 4.74 7.18 o 3 7 0 1875.08 1910.41 24.10 o 4 7 0 718.13 654.71 14.71 o 5 7 0 115.65 115.43 9.85 o 6 7 0 238.94 260.49 12.56 o 7 7 0 78.94 123.96 9.90 o 8 7 0 175.07 192.88 10.08 o 9 7 0 1563.14 1448.41 21.85 o 10 7 0 17.66 17.11 11.24 o 11 7 0 403.97 406.59 13.39 o 12 7 0 72.52 44.20 10.76 o 13 7 0 114.80 102.75 12.27 o 14 7 0 85.88 69.47 22.07 o 15 7 0 280.60 270.54 14.79 o 16 7 0 14.55 19.94 19.88 o 17 7 0 35.19 92.65 30.42 o 18 7 0 72.20 84.35 22.69 o 0 8 0 2400.94 2195.64 38.23 o 1 8 0 141.67 162.02 8.80 o 2 8 0 2842.62 2874.51 32.54 o 3 8 0 1096.08 1116.40 19.89 o 4 8 0 950.58 969.27 17.63 o 5 8 0 39.44 26.78 9.79 o 6 8 0 5617.71 5560.78 59.16 o 7 8 0 1457.01 1643.95 27.12 o 8 8 0 601.33 603.34 16.09 o 9 8 0 492.65 480.96 21.13 o 10 8 0 90.38 100.99 10.78 o 11 8 0 37.95 23.19 8.96 o 12 8 0 1035.88 1020.91 18.97 o 13 8 0 0.28 11.82 9.76 o 14 8 0 566.32 587.56 19.82 o 15 8 0 411.38 398.76 19.86 o 16 8 0 38.62 0.26 20.04 o 17 8 0 12.12 -13.02 20.42 o 1 9 0 296.10 266.74 10.88 o 2 9 0 56.73 70.06 8.20 o 3 9 0 621.61 611.92 15.62 o 4 9 0 628.27 595.32 14.53 o 5 9 0 166.05 182.49 13.39 o 6 9 0 99.36 94.15 10.52 o 7 9 0 516.39 563.91 16.85 o 8 9 0 131.51 136.15 10.37 o 9 9 0 922.01 923.95 22.02 o 10 9 0 117.58 134.61 12.07 o 11 9 0 4.05 -8.73 8.73 o 12 9 0 0.97 1.97 12.17 o 13 9 0 317.37 293.38 15.74 o 14 9 0 363.96 376.90 19.29 o 15 9 0 3.22 -19.26 19.26 o 16 9 0 5.85 -0.10 20.50 o 17 9 0 146.75 128.77 22.72 o 0 10 0 740.63 826.49 24.67 o 1 10 0 694.83 689.05 15.90 o 2 10 0 48.39 45.18 8.40 o 3 10 0 247.85 282.84 13.82 o 4 10 0 117.18 148.06 11.38 o 5 10 0 1071.94 1100.24 22.42 o 6 10 0 899.42 879.20 20.65 o 7 10 0 320.64 290.12 14.50 o 8 10 0 8.74 0.45 10.10 o 9 10 0 0.03 15.16 8.82 o 10 10 0 13.69 35.75 9.69 o 11 10 0 100.48 98.20 12.54 o 12 10 0 123.33 124.02 13.68 o 13 10 0 473.29 482.58 19.33 o 14 10 0 115.31 134.49 24.24 o 15 10 0 140.81 79.56 19.76 o 16 10 0 0.66 0.90 23.16 o 1 11 0 310.71 303.77 12.71 o 2 11 0 2830.44 3066.19 37.72 o 3 11 0 1146.18 1177.32 24.30 o 4 11 0 1.16 10.55 8.90 o 5 11 0 466.60 480.16 16.71 o 6 11 0 496.57 518.45 17.22 o 7 11 0 883.28 884.35 21.65 o 8 11 0 41.02 59.09 14.77 o 9 11 0 1973.09 1930.89 28.84 o 10 11 0 1535.29 1545.86 27.56 o 11 11 0 80.36 79.00 14.66 o 12 11 0 105.85 107.72 15.78 o 13 11 0 17.29 19.21 12.89 o 14 11 0 19.43 23.57 15.55 o 15 11 0 8.85 34.14 20.44 o 16 11 0 194.52 210.26 24.94 o 0 12 0 1327.90 1419.54 34.70 o 1 12 0 417.26 425.95 14.62 o 2 12 0 313.84 324.70 13.50 o 3 12 0 34.86 47.19 10.30 o 4 12 0 41.54 30.75 9.88 o 5 12 0 431.03 437.01 16.47 o 6 12 0 218.68 216.78 19.28 o 7 12 0 482.59 479.74 18.51 o 8 12 0 9.62 4.25 11.31 o 9 12 0 0.51 -5.28 13.65 o 10 12 0 11.35 15.20 14.18 o 11 12 0 91.67 106.67 25.48 o 12 12 0 549.79 558.86 23.31 o 13 12 0 35.99 31.64 25.20 o 14 12 0 26.25 9.62 19.14 o 15 12 0 2.43 40.13 22.55 o 1 13 0 6.25 20.71 9.30 o 2 13 0 1244.03 1190.13 23.84 o 3 13 0 150.19 162.20 13.12 o 4 13 0 938.91 933.34 21.37 o 5 13 0 4.68 0.07 11.67 o 6 13 0 244.01 230.50 14.97 o 7 13 0 0.96 14.80 11.69 o 8 13 0 909.46 954.00 26.45 o 9 13 0 92.06 67.86 20.03 o 10 13 0 578.70 553.57 23.26 o 11 13 0 129.50 121.21 16.39 o 12 13 0 36.45 10.67 20.18 o 13 13 0 35.21 44.06 18.23 o 14 13 0 371.25 400.10 29.68 o 0 14 0 41.07 49.62 14.54 o 1 14 0 740.74 766.09 19.62 o 2 14 0 42.97 36.42 12.71 o 3 14 0 18.69 4.97 10.18 o 4 14 0 163.70 162.09 12.31 o 5 14 0 1624.62 1548.52 30.24 o 6 14 0 144.03 150.73 19.07 o 7 14 0 1326.10 1338.90 34.76 o 8 14 0 62.32 78.03 17.44 o 9 14 0 49.39 56.30 17.26 o 10 14 0 39.65 79.94 17.13 o 11 14 0 322.40 304.61 21.52 o 12 14 0 30.11 21.66 19.00 o 13 14 0 188.08 183.68 24.18 o 14 14 0 82.08 87.99 30.61 o 1 15 0 38.09 36.94 11.19 o 2 15 0 549.10 549.64 19.59 o 3 15 0 829.57 809.29 30.09 o 4 15 0 20.07 45.54 15.59 o 5 15 0 11.09 30.82 14.65 o 6 15 0 26.29 41.99 14.75 o 7 15 0 6.36 21.35 20.06 o 8 15 0 85.14 100.11 17.75 o 9 15 0 92.98 101.39 19.59 o 10 15 0 108.24 99.98 27.27 o 11 15 0 181.35 174.49 25.18 o 12 15 0 34.25 38.98 21.42 o 13 15 0 73.10 30.11 26.01 o 0 16 0 815.53 861.37 36.48 o 1 16 0 254.86 222.37 16.84 o 2 16 0 1.46 -8.76 16.63 o 3 16 0 28.85 32.87 16.93 o 4 16 0 84.92 133.66 15.50 o 5 16 0 52.66 46.44 16.53 o 6 16 0 1080.07 1041.16 35.11 o 7 16 0 1.37 19.64 21.54 o 8 16 0 679.70 707.87 41.00 o 9 16 0 99.00 90.74 28.89 o 10 16 0 91.52 58.98 19.98 o 11 16 0 103.89 115.06 21.60 o 1 17 0 276.90 262.28 18.87 o 2 17 0 22.36 24.90 28.00 o 3 17 0 11.20 39.13 16.12 o 4 17 0 1.82 2.97 14.97 o 5 17 0 185.96 168.26 21.10 o 6 17 0 201.56 214.78 22.68 o 7 17 0 234.68 225.70 23.20 o 8 17 0 137.86 89.12 20.01 o 9 17 0 15.12 14.56 26.36 o 10 17 0 18.49 -20.47 21.39 o 0 18 0 267.65 277.62 45.55 o 1 18 0 125.48 157.62 27.81 o 2 18 0 4.57 47.84 22.80 o 3 18 0 9.14 3.62 19.26 o 4 18 0 0.38 14.88 17.75 o 5 18 0 63.87 68.88 26.08 o 6 18 0 49.17 61.87 24.47 o 7 18 0 36.16 19.15 20.63 o 8 18 0 1.67 2.68 21.86 o 9 18 0 160.99 156.56 28.18 o 1 19 0 32.44 -1.83 25.77 o 2 19 0 4.91 -2.76 22.42 o 3 19 0 252.47 346.70 32.40 o 4 19 0 135.58 155.39 28.22 o 5 19 0 0.04 12.22 20.72 o 6 19 0 14.21 32.88 21.56 o 7 19 0 5.64 9.29 28.80 o 0 20 0 368.22 415.33 64.62 o 1 20 0 3.78 23.25 26.85 o 2 20 0 35.33 -20.51 21.00 o 3 20 0 77.25 45.94 23.73 o 4 20 0 21.30 -17.45 23.83 o -19 1 1 0.80 10.82 28.52 o -18 1 1 204.74 238.03 23.21 o -17 1 1 989.25 975.99 38.31 o -16 1 1 225.36 193.53 12.06 o -15 1 1 151.08 124.86 11.14 o -14 1 1 650.44 652.30 20.44 o -13 1 1 981.71 1032.02 17.98 o -12 1 1 471.44 451.99 12.20 o -11 1 1 2241.75 2184.63 27.75 o -10 1 1 142.61 122.77 8.70 o -9 1 1 2356.39 2343.54 27.08 o -8 1 1 49.37 19.38 10.22 o -7 1 1 5.48 19.58 6.85 o -6 1 1 3295.80 3554.10 35.78 o -5 1 1 5751.40 5700.34 50.70 o -4 1 1 55.36 52.18 6.94 o -3 1 1 1.59 12.55 5.17 o -2 1 1 506.95 441.48 5.84 o -1 1 1 471.52 451.97 6.73 o 0 1 1 1468.31 1424.48 11.97 o 1 1 1 21956.53 19096.30 168.88 o 2 1 1 927.21 870.23 8.71 o 3 1 1 2078.97 2036.51 14.88 o 4 1 1 542.25 516.63 6.73 o 5 1 1 676.87 640.83 8.22 o 6 1 1 336.55 422.59 7.27 o 7 1 1 378.87 333.71 7.29 o 8 1 1 509.85 561.18 9.59 o 9 1 1 960.31 944.50 12.98 o 10 1 1 292.04 301.01 8.68 o 11 1 1 6.78 6.57 6.51 o 12 1 1 1.13 25.57 7.23 o 13 1 1 205.61 211.84 8.98 o 14 1 1 44.82 51.87 9.60 o 15 1 1 573.16 571.85 22.46 o 16 1 1 380.11 412.46 15.40 o 17 1 1 37.85 23.29 21.18 o 18 1 1 1.53 -18.08 18.08 o -19 2 1 22.59 48.57 26.27 o -18 2 1 110.86 93.25 24.64 o -17 2 1 181.84 188.35 24.06 o -16 2 1 12.23 -0.03 14.43 o -15 2 1 10.87 14.93 11.15 o -14 2 1 202.00 195.48 10.02 o -13 2 1 1667.79 1614.95 28.25 o -12 2 1 250.83 233.09 9.24 o -11 2 1 1362.01 1279.66 18.23 o -10 2 1 584.26 534.12 11.22 o -9 2 1 74.49 90.34 10.88 o -8 2 1 3986.12 4393.45 44.70 o -7 2 1 337.12 360.00 11.25 o -6 2 1 3719.73 3705.31 37.29 o -5 2 1 170.58 147.27 8.55 o -4 2 1 789.39 787.79 11.24 o -3 2 1 218.21 236.04 6.97 o -2 2 1 4543.94 4549.07 32.79 o -1 2 1 11763.63 11235.22 121.22 o 0 2 1 136.77 111.23 3.66 o 1 2 1 5845.85 5888.29 68.62 o 2 2 1 4319.33 4240.19 42.46 o 3 2 1 250.82 254.42 5.62 o 4 2 1 3053.02 2878.64 23.44 o 5 2 1 767.40 860.89 9.85 o 6 2 1 8539.19 8742.57 57.93 o 7 2 1 1298.91 1333.21 14.40 o 8 2 1 315.77 376.75 8.33 o 9 2 1 8.67 8.13 5.80 o 10 2 1 707.36 729.84 12.52 o 11 2 1 31.47 42.88 7.99 o 12 2 1 658.98 592.62 12.80 o 13 2 1 128.79 142.12 8.58 o 14 2 1 265.05 247.65 10.70 o 15 2 1 1.49 17.89 8.15 o 16 2 1 150.72 164.69 11.70 o 17 2 1 229.16 237.88 20.51 o 18 2 1 597.40 627.54 34.41 o -19 3 1 50.52 88.85 29.11 o -18 3 1 262.33 287.46 31.05 o -17 3 1 1.31 4.36 16.41 o -16 3 1 223.21 216.02 18.83 o -15 3 1 288.04 276.01 13.95 o -14 3 1 361.24 348.57 12.84 o -13 3 1 1005.59 991.78 19.12 o -12 3 1 1178.74 1204.38 20.53 o -11 3 1 400.60 413.86 14.73 o -10 3 1 1265.17 1189.30 21.77 o -9 3 1 1097.62 1086.81 19.59 o -8 3 1 123.14 111.63 10.02 o -7 3 1 550.46 576.73 13.24 o -6 3 1 341.58 316.36 9.90 o -5 3 1 505.44 550.16 11.77 o -4 3 1 4768.89 4601.39 45.07 o -3 3 1 1148.33 1221.36 14.57 o -2 3 1 105.89 137.24 6.04 o -1 3 1 16725.40 15818.29 190.48 o 0 3 1 957.89 973.01 11.51 o 1 3 1 5643.59 5809.52 53.37 o 2 3 1 4308.40 4217.38 38.74 o 3 3 1 148.13 113.00 6.18 o 4 3 1 109.77 100.00 5.21 o 5 3 1 602.31 580.23 9.87 o 6 3 1 561.93 514.26 9.16 o 7 3 1 51.05 71.66 6.00 o 8 3 1 664.53 583.58 11.33 o 9 3 1 141.73 158.83 7.60 o 10 3 1 5.41 1.23 6.61 o 11 3 1 1659.51 1608.21 20.63 o 12 3 1 25.34 29.96 7.63 o 13 3 1 458.71 460.44 13.03 o 14 3 1 545.61 582.54 16.39 o 15 3 1 83.31 84.29 12.25 o 16 3 1 1.26 -7.07 10.96 o 17 3 1 0.06 11.50 16.78 o 18 3 1 10.70 -23.49 23.49 o -19 4 1 675.64 694.53 42.89 o -18 4 1 16.47 47.69 23.55 o -17 4 1 1.50 -16.80 16.80 o -16 4 1 306.03 303.31 22.01 o -15 4 1 409.55 416.89 18.83 o -14 4 1 66.04 58.47 12.21 o -13 4 1 2417.63 2432.82 33.87 o -12 4 1 0.62 28.26 10.69 o -11 4 1 1122.36 1108.16 23.52 o -10 4 1 2.21 21.40 9.97 o -9 4 1 1581.53 1573.26 26.20 o -8 4 1 156.93 168.29 10.56 o -7 4 1 3762.53 3729.77 42.01 o -6 4 1 2519.90 2840.05 33.71 o -5 4 1 731.97 689.09 14.21 o -4 4 1 76.01 83.43 5.63 o -3 4 1 1192.14 1091.50 15.63 o -2 4 1 42.67 50.20 8.45 o -1 4 1 17397.77 17406.48 269.50 o 0 4 1 922.85 922.00 12.40 o 1 4 1 18564.77 18624.57 223.68 o 2 4 1 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