#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017600.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_2017600_Fobs loop_ _publ_author_name 'G\'omez, Sandra L.' 'Palma, Alirio' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Five 2-aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: isolated molecules and hydrogen-bonded chains and sheets ; _journal_coeditor_code FA3218 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o233 _journal_page_last o240 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.030 _cell_angle_gamma 90.000 _cell_length_a 8.2405 _cell_length_b 11.5432 _cell_length_c 27.4419 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file fa3218IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' sam45' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.61 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 99611.40 90580.02 1055.24 o 4 0 0 754.30 820.29 27.23 o 6 0 0 268.98 366.50 42.70 o 8 0 0 262.23 177.03 41.69 o 1 1 0 1062.84 934.80 12.14 o 2 1 0 27966.89 27769.62 218.37 o 3 1 0 3381.23 3192.35 31.07 o 4 1 0 2164.75 2019.91 34.95 o 5 1 0 5563.50 5732.55 79.78 o 6 1 0 2461.54 2428.01 53.69 o 7 1 0 3761.55 3801.10 74.31 o 8 1 0 15.33 153.95 44.29 o 9 1 0 140.58 232.11 107.79 o 0 2 0 4267.77 3986.43 52.62 o 1 2 0 99020.05 87505.49 993.04 o 2 2 0 1004.98 1032.43 14.04 o 3 2 0 7353.94 7282.75 55.20 o 4 2 0 518.34 471.98 15.29 o 5 2 0 21.47 15.82 17.97 o 6 2 0 94.78 23.22 45.85 o 7 2 0 54.29 76.31 21.91 o 8 2 0 1.13 -20.04 38.28 o 9 2 0 13.80 33.26 63.80 o 1 3 0 352.43 339.55 9.67 o 2 3 0 8545.36 8643.80 62.58 o 3 3 0 555.97 643.27 13.22 o 4 3 0 3047.37 3129.93 36.33 o 5 3 0 1.23 22.60 12.37 o 6 3 0 464.10 497.11 25.94 o 7 3 0 1.69 -6.92 31.86 o 8 3 0 743.54 772.77 57.92 o 9 3 0 4.68 48.37 106.47 o 0 4 0 616.65 601.12 17.01 o 1 4 0 1432.26 1470.86 18.84 o 2 4 0 699.18 652.86 13.16 o 3 4 0 190.27 203.31 10.22 o 4 4 0 247.02 258.78 12.11 o 5 4 0 99.97 87.32 21.03 o 6 4 0 75.23 71.58 18.10 o 7 4 0 32.86 21.21 31.62 o 8 4 0 57.10 129.07 40.32 o 9 4 0 1.57 8.27 44.85 o 1 5 0 2187.68 2237.48 25.17 o 2 5 0 1425.00 1608.51 21.17 o 3 5 0 4.81 27.88 12.56 o 4 5 0 374.78 367.37 14.66 o 5 5 0 378.38 358.76 17.87 o 6 5 0 11.92 22.16 17.91 o 7 5 0 1.63 -0.99 34.42 o 8 5 0 160.13 170.91 39.45 o 9 5 0 48.45 106.42 55.02 o 0 6 0 2122.45 2332.11 47.49 o 1 6 0 148.92 153.87 12.23 o 2 6 0 671.54 686.03 15.57 o 3 6 0 500.30 535.53 14.88 o 4 6 0 241.55 242.12 14.20 o 5 6 0 455.23 484.96 20.62 o 6 6 0 42.64 52.09 17.76 o 7 6 0 372.02 469.06 52.30 o 8 6 0 15.19 10.93 39.07 o 1 7 0 53.89 52.54 12.95 o 2 7 0 422.08 416.56 19.18 o 3 7 0 28.45 49.42 17.80 o 4 7 0 0.13 12.44 14.89 o 5 7 0 46.65 164.63 23.41 o 6 7 0 108.82 85.46 30.11 o 7 7 0 1.23 -17.58 36.92 o 8 7 0 12.70 6.43 40.18 o 0 8 0 1883.73 1975.31 48.12 o 1 8 0 464.25 469.50 20.45 o 2 8 0 88.11 75.51 17.96 o 3 8 0 215.69 260.32 28.35 o 4 8 0 1155.71 1221.09 35.62 o 5 8 0 542.69 473.47 32.56 o 6 8 0 2.09 -14.83 32.00 o 7 8 0 0.38 -0.83 35.00 o 8 8 0 158.82 50.54 62.36 o 1 9 0 1.11 6.13 17.52 o 2 9 0 345.24 387.54 25.35 o 3 9 0 90.21 76.79 21.49 o 4 9 0 0.14 -24.44 24.44 o 5 9 0 719.82 708.43 45.07 o 6 9 0 102.94 32.60 47.90 o 7 9 0 269.24 247.25 60.18 o 0 10 0 1098.01 1191.30 47.85 o 1 10 0 1655.58 1775.72 43.68 o 2 10 0 1161.72 1231.21 42.33 o 3 10 0 1.63 11.82 24.70 o 4 10 0 388.60 386.99 41.03 o 5 10 0 9.50 65.01 41.29 o 6 10 0 0.01 -42.55 42.55 o 1 11 0 229.90 199.39 30.82 o 2 11 0 1230.78 1222.50 47.44 o 3 11 0 91.38 29.02 42.80 o 4 11 0 1097.41 1072.72 67.36 o 5 11 0 3.83 29.94 52.54 o 6 11 0 262.31 354.06 86.06 o 0 12 0 661.04 658.50 75.64 o 1 12 0 1530.74 1394.73 52.95 o 2 12 0 167.07 205.32 45.45 o 3 12 0 922.92 790.76 54.65 o 4 12 0 10.00 -38.91 54.52 o 5 12 0 0.05 85.18 58.33 o 1 13 0 48.32 19.68 45.17 o 2 13 0 2.04 -42.52 42.52 o 3 13 0 209.25 143.24 83.78 o -9 0 1 40.62 84.09 103.87 o -7 0 1 8.36 38.71 61.78 o -5 0 1 567.88 570.06 32.84 o -3 0 1 3529.86 3576.80 50.11 o 3 0 1 54.40 43.87 19.07 o 5 0 1 5.74 38.29 28.96 o 7 0 1 348.35 356.11 31.07 o 9 0 1 307.30 142.51 104.99 o -9 1 1 30.44 56.01 50.19 o -8 1 1 151.29 169.61 35.72 o -7 1 1 294.36 331.59 29.84 o -6 1 1 1313.02 1365.52 42.04 o -5 1 1 158.49 199.66 21.67 o -4 1 1 2125.49 2081.18 29.53 o -3 1 1 1515.83 1414.34 19.03 o -2 1 1 390.61 397.63 9.21 o -1 1 1 153.68 141.24 5.45 o 1 1 1 0.05 1.06 2.99 o 2 1 1 16699.41 16446.46 140.06 o 3 1 1 36.24 43.65 11.58 o 4 1 1 846.08 763.98 21.13 o 5 1 1 20.26 23.70 16.31 o 6 1 1 119.98 115.74 20.95 o 7 1 1 59.17 59.41 18.44 o 8 1 1 24.18 -27.37 48.61 o 9 1 1 150.02 27.68 56.60 o -9 2 1 147.36 116.97 63.37 o -8 2 1 61.19 57.53 36.51 o -7 2 1 224.58 263.87 28.63 o -6 2 1 564.59 635.31 35.71 o -5 2 1 769.65 722.54 30.77 o -4 2 1 275.59 274.83 10.56 o -3 2 1 32.67 6.52 7.49 o -2 2 1 1229.94 1254.15 16.67 o -1 2 1 970.55 938.96 20.55 o 0 2 1 1144.67 1056.97 13.22 o 1 2 1 5970.57 5843.68 50.49 o 2 2 1 1867.08 1944.77 19.84 o 3 2 1 1410.96 1334.95 18.48 o 4 2 1 630.81 722.10 15.77 o 5 2 1 497.40 535.66 22.86 o 6 2 1 416.13 412.09 31.62 o 7 2 1 59.15 113.97 32.56 o 8 2 1 108.35 67.16 46.34 o 9 2 1 2.07 -9.99 58.92 o -9 3 1 1.05 57.72 54.49 o -8 3 1 68.02 52.70 68.75 o -7 3 1 864.73 820.60 46.64 o -6 3 1 304.99 254.53 18.04 o -5 3 1 367.99 351.06 15.91 o -4 3 1 45.30 48.52 12.25 o -3 3 1 55.45 26.84 9.83 o -2 3 1 7681.82 7729.00 59.40 o -1 3 1 5574.21 5446.01 44.81 o 0 3 1 416.04 404.62 9.59 o 1 3 1 2116.12 2074.09 21.69 o 2 3 1 5.01 8.93 10.06 o 3 3 1 210.87 234.83 9.24 o 4 3 1 326.24 340.76 11.39 o 5 3 1 79.53 64.80 15.51 o 6 3 1 290.62 351.97 28.94 o 7 3 1 26.44 5.38 35.58 o 8 3 1 95.88 150.38 63.12 o 9 3 1 47.47 27.63 47.46 o -9 4 1 173.59 301.87 88.00 o -8 4 1 383.11 416.92 45.10 o -7 4 1 150.44 76.43 34.75 o -6 4 1 718.62 754.61 25.04 o -5 4 1 8.27 30.41 15.50 o -4 4 1 567.35 616.15 16.74 o -3 4 1 1752.66 1812.80 24.07 o -2 4 1 2836.96 2882.63 29.15 o -1 4 1 5214.30 5341.96 46.83 o 0 4 1 2787.81 2767.36 26.73 o 1 4 1 906.16 835.56 16.58 o 2 4 1 3192.49 3160.51 29.89 o 3 4 1 6275.60 6441.18 52.82 o 4 4 1 2687.90 2822.45 31.83 o 5 4 1 215.70 233.26 13.88 o 6 4 1 134.90 189.60 27.54 o 7 4 1 50.56 41.81 34.45 o 8 4 1 1.08 53.78 36.14 o 9 4 1 35.41 40.23 51.21 o -9 5 1 34.48 50.41 51.72 o -8 5 1 0.42 -23.71 42.65 o -7 5 1 93.93 92.24 34.97 o -6 5 1 276.35 332.92 20.42 o -5 5 1 2.09 15.23 14.39 o -4 5 1 592.02 526.33 16.28 o -3 5 1 2953.87 3118.26 33.85 o -2 5 1 11.00 90.25 14.04 o -1 5 1 830.75 876.52 16.06 o 0 5 1 531.14 455.66 12.05 o 1 5 1 325.75 374.67 11.53 o 2 5 1 238.57 290.04 12.41 o 3 5 1 383.95 398.82 13.08 o 4 5 1 174.06 173.48 14.20 o 5 5 1 95.58 107.59 13.63 o 6 5 1 796.58 782.47 32.75 o 7 5 1 32.42 -5.69 35.11 o 8 5 1 308.11 388.20 47.89 o 9 5 1 36.64 65.44 46.39 o -8 6 1 87.04 31.22 56.54 o -7 6 1 42.69 28.31 36.28 o -6 6 1 568.45 503.63 25.56 o -5 6 1 149.36 161.78 17.56 o -4 6 1 0.71 -6.49 12.52 o -3 6 1 12.26 -11.39 11.39 o -2 6 1 414.25 421.37 15.25 o -1 6 1 23.58 27.01 8.51 o 0 6 1 12749.93 13572.68 109.92 o 1 6 1 12.57 13.04 9.61 o 2 6 1 11589.32 12247.81 96.14 o 3 6 1 12.41 -0.44 12.44 o 4 6 1 986.35 992.71 21.97 o 5 6 1 281.50 296.41 19.37 o 6 6 1 4.97 3.79 22.42 o 7 6 1 51.77 74.14 36.13 o 8 6 1 25.23 100.04 38.49 o -8 7 1 122.26 174.72 52.95 o -7 7 1 119.84 119.95 41.15 o -6 7 1 175.07 246.17 45.35 o -5 7 1 2086.60 2219.06 41.31 o -4 7 1 416.51 368.32 23.27 o -3 7 1 1144.14 1117.68 22.70 o -2 7 1 86.24 97.53 15.14 o -1 7 1 414.54 379.08 13.61 o 0 7 1 4.13 0.97 18.17 o 1 7 1 376.72 415.84 15.98 o 2 7 1 14.93 -7.70 13.16 o 3 7 1 44.48 47.17 14.82 o 4 7 1 891.18 886.26 31.07 o 5 7 1 1278.51 1300.65 39.62 o 6 7 1 804.51 811.25 44.17 o 7 7 1 1500.04 1576.86 60.08 o 8 7 1 202.30 243.78 49.19 o -8 8 1 86.25 113.80 70.47 o -7 8 1 6.23 16.84 36.72 o -6 8 1 77.95 115.76 44.54 o -5 8 1 590.54 531.38 32.98 o -4 8 1 372.67 380.38 18.47 o -3 8 1 302.19 298.08 16.20 o -2 8 1 16.99 59.47 15.59 o -1 8 1 295.36 307.82 24.10 o 0 8 1 207.32 260.75 19.77 o 1 8 1 2548.59 2705.86 41.47 o 2 8 1 263.00 282.83 22.06 o 3 8 1 1494.57 1631.51 37.24 o 4 8 1 562.93 585.11 26.34 o 5 8 1 145.65 153.65 26.45 o 6 8 1 89.58 17.81 33.03 o 7 8 1 83.98 34.14 34.70 o -7 9 1 29.51 25.01 36.55 o -6 9 1 30.82 19.26 31.20 o -5 9 1 60.64 63.62 38.28 o -4 9 1 235.88 246.25 27.01 o -3 9 1 2144.76 2202.98 45.74 o -2 9 1 1104.32 1143.90 28.28 o -1 9 1 1258.02 1345.90 37.07 o 0 9 1 1008.25 982.81 27.64 o 1 9 1 85.41 96.83 15.33 o 2 9 1 142.73 123.46 29.27 o 3 9 1 163.98 172.62 31.63 o 4 9 1 221.18 276.67 37.58 o 5 9 1 434.16 379.37 48.89 o 6 9 1 106.38 114.80 41.68 o 7 9 1 87.63 72.75 63.95 o -6 10 1 97.19 134.57 47.69 o -5 10 1 15.08 70.59 47.19 o -4 10 1 812.87 791.01 52.83 o -3 10 1 825.22 782.22 37.55 o -2 10 1 77.25 42.15 29.94 o -1 10 1 368.79 349.96 33.45 o 0 10 1 8.08 31.49 22.37 o 1 10 1 568.47 565.21 23.65 o 2 10 1 347.83 320.79 32.68 o 3 10 1 389.36 377.84 30.99 o 4 10 1 435.84 348.60 46.93 o 5 10 1 1.13 3.46 46.56 o 6 10 1 177.54 172.46 47.88 o -6 11 1 18.76 -64.47 64.47 o -5 11 1 36.53 -36.87 50.16 o -4 11 1 110.39 96.92 44.24 o -3 11 1 3.16 -36.90 36.90 o -2 11 1 299.20 202.73 32.20 o -1 11 1 1221.38 1226.26 45.53 o 0 11 1 2.39 55.40 34.01 o 1 11 1 1104.80 1143.07 49.75 o 2 11 1 160.98 212.23 54.23 o 3 11 1 23.78 36.20 38.99 o 4 11 1 65.55 11.33 54.66 o 5 11 1 20.86 -2.32 54.55 o -5 12 1 10.43 -30.54 59.29 o -4 12 1 138.27 -24.64 92.57 o -3 12 1 14.43 90.99 53.46 o -2 12 1 562.64 627.67 49.62 o -1 12 1 0.04 125.53 34.11 o 0 12 1 13.79 -7.37 30.18 o 1 12 1 0.21 98.40 45.01 o 2 12 1 540.80 563.20 56.94 o 3 12 1 7.96 52.44 56.79 o 4 12 1 35.30 -18.37 49.09 o -3 13 1 130.42 153.76 54.10 o -2 13 1 16.08 9.58 43.69 o -1 13 1 57.81 49.95 44.57 o 0 13 1 842.74 800.75 45.80 o 1 13 1 55.49 139.88 77.20 o 2 13 1 364.98 341.85 50.12 o 3 13 1 0.27 2.37 47.04 o -8 0 2 817.06 564.45 103.59 o -6 0 2 861.03 807.54 49.70 o -4 0 2 4916.01 4484.43 56.71 o -2 0 2 38311.06 37397.11 339.27 o 2 0 2 19162.90 18828.03 212.36 o 4 0 2 4057.38 3912.74 110.02 o 6 0 2 1216.22 1305.08 46.47 o 8 0 2 119.22 67.49 59.00 o -9 1 2 433.44 427.19 68.22 o -8 1 2 837.32 705.54 84.01 o -7 1 2 370.45 442.03 32.81 o -6 1 2 1087.91 1126.99 39.65 o -5 1 2 198.64 194.49 17.58 o -4 1 2 68.25 89.71 11.76 o -3 1 2 1104.01 1083.85 16.35 o -2 1 2 111.73 132.88 7.68 o -1 1 2 1511.41 1412.97 18.32 o 1 1 2 7276.25 7076.45 59.18 o 2 1 2 205.73 193.56 12.20 o 3 1 2 2944.96 3166.11 39.22 o 4 1 2 316.43 324.01 13.89 o 5 1 2 742.04 828.40 25.60 o 6 1 2 61.23 59.66 19.81 o 7 1 2 67.49 63.59 24.98 o 8 1 2 244.28 284.30 38.57 o 9 1 2 129.40 192.61 49.06 o -9 2 2 129.64 141.87 62.16 o -8 2 2 889.66 873.63 72.96 o -7 2 2 604.50 675.54 40.81 o -6 2 2 4526.37 4749.40 118.40 o -5 2 2 2202.17 2105.43 34.99 o -4 2 2 2320.82 2199.28 26.79 o -3 2 2 645.04 589.42 13.12 o -2 2 2 5234.49 5148.58 41.09 o -1 2 2 16912.28 16209.56 121.90 o 0 2 2 2062.14 1949.16 23.24 o 1 2 2 8127.07 8002.59 60.97 o 2 2 2 4188.76 4058.46 30.88 o 3 2 2 3480.68 3608.86 37.77 o 4 2 2 7616.25 7924.54 70.76 o 5 2 2 3134.70 3187.46 61.61 o 6 2 2 1195.66 1260.57 43.47 o 7 2 2 111.10 60.44 54.11 o 8 2 2 281.21 242.93 54.12 o 9 2 2 27.51 30.98 45.12 o -9 3 2 102.50 112.10 54.15 o -8 3 2 380.92 371.26 54.99 o -7 3 2 286.99 165.40 47.39 o -6 3 2 39.52 15.01 17.16 o -5 3 2 120.08 139.81 14.12 o -4 3 2 5852.62 5920.08 50.06 o -3 3 2 4903.05 4761.14 42.13 o -2 3 2 276.81 300.29 12.55 o -1 3 2 23860.94 23256.65 165.51 o 0 3 2 1337.28 1288.79 21.91 o 1 3 2 1562.81 1501.11 17.88 o 2 3 2 5461.48 5571.50 40.97 o 3 3 2 568.49 643.01 14.67 o 4 3 2 619.32 654.53 20.61 o 5 3 2 0.06 -12.16 15.30 o 6 3 2 6.31 3.60 26.43 o 7 3 2 611.56 594.48 42.11 o 8 3 2 22.86 35.21 35.73 o 9 3 2 97.38 104.19 56.39 o -9 4 2 107.91 50.94 46.59 o -8 4 2 285.60 319.25 44.60 o -7 4 2 1473.46 1411.17 59.23 o -6 4 2 162.33 169.57 18.90 o -5 4 2 546.78 537.08 19.45 o -4 4 2 212.44 205.92 12.53 o -3 4 2 186.07 170.35 10.89 o -2 4 2 4340.84 4597.27 41.69 o -1 4 2 978.68 927.43 17.04 o 0 4 2 261.57 233.40 9.48 o 1 4 2 117.01 110.25 9.18 o 2 4 2 82.20 91.09 8.65 o 3 4 2 3987.27 4260.83 37.67 o 4 4 2 1711.35 1783.53 23.45 o 5 4 2 1008.16 1040.04 34.86 o 6 4 2 1239.12 1278.17 32.09 o 7 4 2 24.05 62.90 34.72 o 8 4 2 44.65 73.56 38.22 o 9 4 2 16.88 14.34 50.15 o -9 5 2 98.48 87.21 47.66 o -8 5 2 1381.10 1343.15 72.53 o -7 5 2 49.14 33.10 32.53 o -6 5 2 175.52 179.42 21.07 o -5 5 2 2063.59 2039.74 34.50 o -4 5 2 5764.87 6062.05 57.07 o -3 5 2 207.15 219.78 11.91 o -2 5 2 163.61 166.28 9.97 o -1 5 2 25.89 22.36 9.17 o 0 5 2 707.21 753.16 14.12 o 1 5 2 2108.67 2247.71 30.58 o 2 5 2 536.43 549.85 14.84 o 3 5 2 988.43 973.74 17.40 o 4 5 2 418.78 460.58 15.86 o 5 5 2 159.89 186.09 22.19 o 6 5 2 32.33 57.43 19.94 o 7 5 2 249.76 231.83 43.38 o 8 5 2 53.90 4.11 44.41 o 9 5 2 31.57 56.01 52.14 o -8 6 2 118.92 41.75 46.45 o -7 6 2 225.65 275.06 47.24 o -6 6 2 435.12 452.07 22.77 o -5 6 2 150.61 172.82 19.54 o -4 6 2 43.25 24.65 13.00 o -3 6 2 688.34 705.33 17.78 o -2 6 2 952.90 894.41 19.10 o -1 6 2 0.07 -8.43 8.43 o 0 6 2 6.53 0.85 8.56 o 1 6 2 0.01 1.24 11.24 o 2 6 2 235.36 240.36 13.44 o 3 6 2 317.61 372.52 16.69 o 4 6 2 131.81 136.19 15.91 o 5 6 2 407.39 441.19 20.27 o 6 6 2 104.30 89.05 30.86 o 7 6 2 392.76 474.52 44.30 o 8 6 2 126.27 101.61 44.27 o -8 7 2 34.70 60.04 42.76 o -7 7 2 220.16 260.09 42.23 o -6 7 2 365.29 376.57 30.04 o -5 7 2 282.68 256.71 22.34 o -4 7 2 2384.79 2512.80 38.19 o -3 7 2 90.11 85.72 12.78 o -2 7 2 413.58 433.09 16.27 o -1 7 2 2032.19 2104.97 28.52 o 0 7 2 431.97 390.42 17.87 o 1 7 2 1646.97 1744.77 37.51 o 2 7 2 1465.25 1516.44 36.22 o 3 7 2 1.62 -10.71 19.02 o 4 7 2 1201.51 1278.74 33.26 o 5 7 2 6.68 19.30 14.66 o 6 7 2 119.28 153.44 32.85 o 7 7 2 73.29 89.64 35.23 o 8 7 2 359.41 408.98 48.12 o -8 8 2 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