#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016762.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_2016762_Fobs loop_ _publ_author_name 'Acosta, Lina M.' 'Bahsas, Ali' 'Palma, Alirio' 'Cobo, Justo' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Three styryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: configurations, conformations and hydrogen-bonded chains ; _journal_coeditor_code GG3177 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o514 _journal_page_last o518 _journal_volume 64 _journal_year 2008 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.745 _cell_angle_gamma 90.000 _cell_length_a 5.4172 _cell_length_b 8.0164 _cell_length_c 16.2310 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file gg3177IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' LIA3M15' _shelx_refln_list_code 4 _shelx_F_calc_maximum 63.02 _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' 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 1 0 0 2110.93 1874.34 18.92 o 2 0 0 717.29 685.74 5.79 o 3 0 0 18.76 20.17 0.75 o 4 0 0 67.47 77.33 1.72 o 5 0 0 40.51 40.91 1.46 o 6 0 0 1.74 3.40 1.44 o 1 1 0 526.54 490.88 2.37 o 2 1 0 407.31 415.99 2.18 o 3 1 0 134.53 146.36 1.11 o 4 1 0 23.18 23.21 0.87 o 5 1 0 35.28 36.06 1.00 o 6 1 0 12.03 12.67 1.16 o 0 2 0 2748.25 2480.51 19.34 o 1 2 0 740.55 713.18 3.65 o 2 2 0 43.90 38.25 0.41 o 3 2 0 330.72 324.08 1.86 o 4 2 0 228.60 238.69 2.12 o 5 2 0 212.70 220.18 2.51 o 6 2 0 14.48 17.04 1.39 o 1 3 0 1231.79 1289.18 6.82 o 2 3 0 286.30 297.83 1.77 o 3 3 0 66.68 68.53 0.70 o 4 3 0 160.35 157.33 1.46 o 5 3 0 17.51 15.95 0.86 o 6 3 0 0.11 -1.28 1.60 o 0 4 0 75.13 78.13 1.01 o 1 4 0 728.71 738.25 4.06 o 2 4 0 90.26 91.63 0.91 o 3 4 0 22.66 22.78 0.65 o 4 4 0 23.72 21.05 0.81 o 5 4 0 49.30 47.09 1.37 o 6 4 0 4.88 0.92 2.84 o 1 5 0 7.01 9.83 0.49 o 2 5 0 82.95 84.26 1.05 o 3 5 0 149.45 153.39 1.70 o 4 5 0 32.40 34.06 1.22 o 5 5 0 15.02 14.78 1.13 o 6 5 0 24.26 15.29 2.87 o 0 6 0 269.57 272.15 4.57 o 1 6 0 114.69 110.95 1.30 o 2 6 0 87.52 84.24 1.43 o 3 6 0 28.16 29.76 1.01 o 4 6 0 28.12 30.23 1.65 o 5 6 0 3.74 3.11 1.46 o 1 7 0 30.78 28.10 0.85 o 2 7 0 78.27 79.60 1.81 o 3 7 0 12.60 12.72 1.11 o 4 7 0 8.25 12.78 1.86 o 5 7 0 0.45 0.33 1.55 o 0 8 0 0.08 0.71 1.61 o 1 8 0 17.45 16.72 1.25 o 2 8 0 2.68 -0.52 1.16 o 3 8 0 3.05 -0.92 1.66 o 4 8 0 21.73 25.38 2.06 o 1 9 0 5.03 2.40 1.10 o 2 9 0 83.80 85.69 2.51 o 3 9 0 3.37 2.13 1.68 o 0 10 0 19.74 14.35 7.37 o 1 10 0 24.44 23.33 2.06 o -7 0 1 4.17 -3.07 5.18 o -6 0 1 2.42 -0.65 1.63 o -5 0 1 24.52 26.50 1.28 o -4 0 1 2.07 3.57 0.94 o -3 0 1 28.25 20.56 0.70 o -2 0 1 41.30 41.18 0.76 o -1 0 1 3835.03 3204.67 33.57 o 1 0 1 1044.37 954.09 8.09 o 2 0 1 558.11 595.34 4.18 o 3 0 1 67.06 82.31 1.41 o 4 0 1 0.91 2.25 0.99 o 5 0 1 49.88 50.82 1.60 o 6 0 1 344.51 341.18 5.20 o -6 1 1 13.73 13.93 1.15 o -5 1 1 36.40 35.37 1.21 o -4 1 1 91.04 87.79 1.22 o -3 1 1 488.20 479.77 3.06 o -2 1 1 46.95 46.26 0.43 o -1 1 1 3971.85 3265.27 32.67 o 1 1 1 2760.23 2443.15 15.50 o 2 1 1 167.65 167.59 1.03 o 3 1 1 484.68 510.57 2.82 o 4 1 1 50.99 58.02 1.18 o 5 1 1 19.08 20.40 0.97 o 6 1 1 57.18 59.64 1.48 o -6 2 1 10.75 10.47 1.60 o -5 2 1 309.46 308.89 3.11 o -4 2 1 302.01 308.62 2.22 o -3 2 1 241.39 251.85 1.48 o -2 2 1 111.47 120.38 0.78 o -1 2 1 2939.46 2694.85 14.60 o 0 2 1 2262.55 2047.40 14.04 o 1 2 1 1572.20 1578.20 7.98 o 2 2 1 701.03 727.95 3.59 o 3 2 1 286.88 311.83 1.79 o 4 2 1 118.18 106.58 1.40 o 5 2 1 76.86 74.31 1.43 o 6 2 1 30.77 28.67 1.44 o -6 3 1 3.82 1.44 1.34 o -5 3 1 57.52 56.78 1.34 o -4 3 1 56.01 55.60 0.73 o -3 3 1 24.18 26.81 0.46 o -2 3 1 381.88 395.17 2.30 o -1 3 1 252.67 248.23 1.51 o 0 3 1 478.28 476.87 2.65 o 1 3 1 266.56 287.06 1.71 o 2 3 1 1233.35 1308.46 6.69 o 3 3 1 4.48 6.03 0.35 o 4 3 1 353.46 361.03 2.66 o 5 3 1 58.54 59.35 1.63 o 6 3 1 2.62 -0.19 1.38 o -6 4 1 6.59 7.04 1.53 o -5 4 1 3.84 3.87 1.29 o -4 4 1 31.47 29.84 0.83 o -3 4 1 237.16 229.76 1.95 o -2 4 1 235.79 234.91 1.68 o -1 4 1 352.75 379.61 2.39 o 0 4 1 3.29 1.31 0.34 o 1 4 1 314.67 326.00 2.03 o 2 4 1 84.36 82.11 0.90 o 3 4 1 19.16 16.98 0.60 o 4 4 1 53.69 49.15 1.13 o 5 4 1 24.03 22.76 1.04 o 6 4 1 21.60 19.41 1.49 o -6 5 1 40.53 44.61 2.51 o -5 5 1 28.29 29.75 1.41 o -4 5 1 28.07 28.39 1.15 o -3 5 1 253.17 252.24 2.18 o -2 5 1 67.35 64.43 0.98 o -1 5 1 338.11 341.42 2.47 o 0 5 1 261.41 278.86 2.16 o 1 5 1 101.81 105.27 1.06 o 2 5 1 40.96 40.73 0.93 o 3 5 1 71.45 74.31 1.18 o 4 5 1 21.76 20.06 1.10 o 5 5 1 19.36 21.56 1.61 o 6 5 1 7.85 6.77 2.70 o -5 6 1 23.14 21.36 1.65 o -4 6 1 11.50 12.13 1.25 o -3 6 1 35.43 34.28 1.03 o -2 6 1 18.22 18.29 0.94 o -1 6 1 33.82 33.62 0.87 o 0 6 1 56.65 56.99 0.94 o 1 6 1 27.78 28.97 0.78 o 2 6 1 7.97 9.59 0.78 o 3 6 1 36.21 33.00 1.05 o 4 6 1 10.14 9.89 2.13 o 5 6 1 12.26 16.81 1.95 o -5 7 1 15.84 16.68 1.77 o -4 7 1 29.82 31.57 1.84 o -3 7 1 36.90 33.92 1.45 o -2 7 1 36.70 33.89 1.25 o -1 7 1 25.31 22.53 1.01 o 0 7 1 92.00 91.31 1.36 o 1 7 1 22.22 20.24 0.73 o 2 7 1 13.45 12.70 1.14 o 3 7 1 22.56 21.54 1.39 o 4 7 1 22.79 19.70 1.65 o 5 7 1 10.81 13.51 1.65 o -4 8 1 7.47 7.98 1.73 o -3 8 1 7.45 4.88 1.59 o -2 8 1 118.10 118.89 2.31 o -1 8 1 62.99 63.23 1.71 o 0 8 1 19.06 20.78 1.00 o 1 8 1 85.14 81.68 1.63 o 2 8 1 12.68 14.78 1.34 o 3 8 1 2.51 1.40 1.52 o 4 8 1 3.00 4.16 1.84 o -3 9 1 4.80 4.97 1.97 o -2 9 1 131.13 136.93 2.49 o -1 9 1 34.53 33.14 1.40 o 0 9 1 14.62 15.37 1.41 o 1 9 1 56.34 59.70 1.99 o 2 9 1 1.90 1.50 1.21 o 3 9 1 9.46 19.41 2.58 o -1 10 1 30.90 27.19 3.33 o 0 10 1 47.13 57.51 2.33 o 1 10 1 19.76 14.05 1.74 o -7 0 2 17.82 16.93 3.80 o -6 0 2 0.10 -0.37 1.63 o -5 0 2 0.27 -0.22 1.34 o -4 0 2 41.62 40.65 1.23 o -3 0 2 53.64 52.88 0.95 o -2 0 2 1417.26 1413.11 11.40 o -1 0 2 494.08 449.57 3.32 o 1 0 2 772.60 744.76 5.25 o 2 0 2 6.76 8.25 0.40 o 3 0 2 203.86 212.06 1.92 o 4 0 2 53.04 50.72 1.58 o 5 0 2 174.12 171.15 3.01 o 6 0 2 5.11 6.65 1.37 o -7 1 2 14.58 16.65 2.86 o -6 1 2 27.20 30.88 1.39 o -5 1 2 6.33 6.85 0.74 o -4 1 2 51.23 56.11 1.00 o -3 1 2 293.72 318.66 2.13 o -2 1 2 252.74 245.66 1.41 o -1 1 2 927.39 892.98 4.48 o 0 1 2 1310.66 1208.73 7.23 o 1 1 2 2603.39 2357.08 13.12 o 2 1 2 258.31 274.41 1.54 o 3 1 2 154.50 158.89 1.13 o 4 1 2 9.01 9.75 0.88 o 5 1 2 154.26 158.47 2.16 o 6 1 2 20.46 20.58 1.30 o -6 2 2 0.19 2.84 1.27 o -5 2 2 47.74 49.06 1.28 o -4 2 2 133.77 132.51 1.18 o -3 2 2 59.60 58.77 0.60 o -2 2 2 15.04 13.11 0.29 o -1 2 2 962.29 919.36 4.99 o 0 2 2 205.24 203.61 1.30 o 1 2 2 2910.29 2747.85 17.74 o 2 2 2 430.31 443.61 2.32 o 3 2 2 125.12 122.25 0.97 o 4 2 2 46.90 47.76 0.82 o 5 2 2 54.27 52.10 1.43 o 6 2 2 32.19 31.41 2.36 o -6 3 2 22.55 26.13 1.70 o -5 3 2 7.08 8.22 0.96 o -4 3 2 672.54 650.81 4.72 o -3 3 2 152.99 142.94 1.33 o -2 3 2 188.20 187.61 1.18 o -1 3 2 340.69 324.58 2.02 o 0 3 2 20.01 18.12 0.38 o 1 3 2 242.23 251.75 1.59 o 2 3 2 410.24 473.38 2.68 o 3 3 2 26.09 23.94 0.60 o 4 3 2 99.02 93.77 1.16 o 5 3 2 3.32 2.74 1.03 o 6 3 2 12.35 11.51 1.49 o -6 4 2 2.15 5.87 4.04 o -5 4 2 33.79 28.46 1.08 o -4 4 2 154.22 153.14 1.91 o -3 4 2 377.69 378.18 2.75 o -2 4 2 1163.50 1193.98 6.50 o -1 4 2 248.65 263.30 1.74 o 0 4 2 212.48 205.99 1.52 o 1 4 2 476.47 511.38 2.82 o 2 4 2 39.84 41.35 0.71 o 3 4 2 179.58 185.60 1.66 o 4 4 2 13.83 16.98 0.93 o 5 4 2 25.39 27.08 1.32 o 6 4 2 8.60 12.41 2.08 o -6 5 2 4.80 4.72 1.81 o -5 5 2 1.90 3.16 1.01 o -4 5 2 54.35 53.52 1.41 o -3 5 2 135.90 130.52 1.41 o -2 5 2 16.69 19.38 0.60 o -1 5 2 247.80 262.67 2.04 o 0 5 2 99.07 97.20 1.07 o 1 5 2 99.31 103.77 1.09 o 2 5 2 50.44 51.35 0.90 o 3 5 2 18.81 19.92 0.75 o 4 5 2 26.86 25.10 1.62 o 5 5 2 20.47 19.56 1.36 o 6 5 2 15.44 13.43 2.86 o -5 6 2 62.25 59.31 2.11 o -4 6 2 8.91 8.61 1.68 o -3 6 2 90.58 88.50 1.73 o -2 6 2 149.73 159.30 1.81 o -1 6 2 4.02 5.37 0.65 o 0 6 2 114.30 112.46 1.48 o 1 6 2 3.46 4.45 0.74 o 2 6 2 25.00 23.37 0.87 o 3 6 2 88.60 80.35 1.51 o 4 6 2 27.23 26.80 1.45 o 5 6 2 8.33 8.70 1.72 o -5 7 2 60.29 58.26 2.81 o -4 7 2 0.86 0.80 1.59 o -3 7 2 19.55 18.47 1.13 o -2 7 2 130.67 130.30 1.92 o -1 7 2 204.27 214.81 2.45 o 0 7 2 43.68 45.90 0.91 o 1 7 2 37.32 35.59 0.90 o 2 7 2 16.41 12.07 0.95 o 3 7 2 8.02 6.86 1.44 o 4 7 2 16.94 13.41 1.66 o 5 7 2 5.68 4.79 2.13 o -4 8 2 0.17 -0.39 1.46 o -3 8 2 6.35 2.96 1.38 o -2 8 2 38.22 37.63 1.44 o -1 8 2 313.71 325.70 3.64 o 0 8 2 56.49 55.34 1.58 o 1 8 2 62.43 59.88 1.60 o 2 8 2 11.30 14.87 1.23 o 3 8 2 3.16 0.06 1.90 o 4 8 2 9.09 8.19 2.13 o -3 9 2 16.41 17.51 1.72 o -2 9 2 19.08 20.08 1.49 o -1 9 2 44.27 48.66 1.60 o 0 9 2 2.62 1.68 1.06 o 1 9 2 8.16 6.31 1.40 o 2 9 2 17.00 17.69 1.41 o 3 9 2 1.52 3.66 1.98 o -1 10 2 44.83 38.16 2.07 o 0 10 2 43.22 43.99 2.17 o 1 10 2 16.81 12.30 2.42 o -7 0 3 5.75 4.57 2.65 o -6 0 3 28.74 28.05 1.95 o -5 0 3 0.03 1.50 1.04 o -4 0 3 196.11 192.24 2.59 o -3 0 3 519.18 565.41 5.39 o -2 0 3 2608.79 2440.51 19.34 o -1 0 3 31.22 30.30 0.47 o 0 0 3 2589.91 2244.04 24.79 o 1 0 3 47.32 49.57 0.63 o 2 0 3 9.63 8.87 0.39 o 3 0 3 14.40 14.67 0.55 o 4 0 3 25.93 27.69 0.77 o 5 0 3 64.83 69.22 1.95 o 6 0 3 52.00 57.54 2.35 o -7 1 3 3.89 3.52 2.60 o -6 1 3 2.78 1.42 1.15 o -5 1 3 97.89 106.41 1.68 o -4 1 3 30.60 27.26 0.84 o -3 1 3 113.71 121.57 0.94 o -2 1 3 29.35 24.85 0.34 o -1 1 3 475.09 455.88 2.39 o 0 1 3 3092.28 2708.20 17.03 o 1 1 3 570.31 556.93 3.21 o 2 1 3 11.00 12.82 0.31 o 3 1 3 85.57 83.36 0.73 o 4 1 3 4.29 2.78 0.43 o 5 1 3 214.85 218.10 2.63 o 6 1 3 28.10 22.12 1.38 o -6 2 3 6.53 4.86 1.77 o -5 2 3 39.70 40.47 1.21 o -4 2 3 4.52 5.71 0.54 o -3 2 3 22.99 26.85 0.42 o -2 2 3 237.76 224.17 1.33 o -1 2 3 437.53 424.62 2.52 o 0 2 3 416.85 433.30 2.64 o 1 2 3 1996.06 2016.61 12.13 o 2 2 3 87.53 96.18 0.77 o 3 2 3 91.02 93.98 0.90 o 4 2 3 1.49 0.62 0.76 o 5 2 3 12.20 12.43 1.07 o 6 2 3 9.04 9.69 1.67 o -6 3 3 3.47 2.67 1.50 o -5 3 3 90.92 89.86 1.87 o -4 3 3 32.32 30.05 0.62 o -3 3 3 31.49 27.06 0.49 o -2 3 3 534.81 558.05 3.04 o -1 3 3 8.13 9.58 0.45 o 0 3 3 190.90 175.37 1.24 o 1 3 3 46.65 58.24 0.63 o 2 3 3 676.05 702.00 3.79 o 3 3 3 56.93 54.68 0.84 o 4 3 3 161.83 160.23 1.64 o 5 3 3 16.21 16.19 1.24 o 6 3 3 7.89 16.39 2.02 o -6 4 3 21.26 19.68 2.08 o -5 4 3 6.07 3.52 0.86 o -4 4 3 258.37 243.46 2.98 o -3 4 3 217.84 200.17 1.76 o -2 4 3 232.88 211.23 1.66 o -1 4 3 238.51 236.49 1.78 o 0 4 3 145.13 152.36 1.22 o 1 4 3 11.38 13.35 0.44 o 2 4 3 20.23 19.36 0.61 o 3 4 3 47.78 48.39 0.85 o 4 4 3 152.32 145.82 2.18 o 5 4 3 28.78 28.47 1.18 o 6 4 3 0.80 2.60 1.47 o -6 5 3 67.29 70.30 3.80 o -5 5 3 68.68 72.43 1.71 o -4 5 3 23.15 22.73 1.20 o -3 5 3 341.19 333.21 3.05 o -2 5 3 71.87 72.56 0.96 o -1 5 3 238.13 231.39 1.88 o 0 5 3 7.75 7.79 0.63 o 1 5 3 309.40 322.77 2.66 o 2 5 3 10.08 14.99 0.74 o 3 5 3 7.40 8.01 0.80 o 4 5 3 48.20 46.45 1.46 o 5 5 3 8.42 7.30 1.24 o -5 6 3 50.02 48.81 1.75 o -4 6 3 13.86 11.77 1.19 o -3 6 3 19.33 18.64 1.05 o -2 6 3 589.16 592.36 5.36 o -1 6 3 62.78 63.65 1.04 o 0 6 3 476.42 504.70 4.23 o 1 6 3 38.99 43.05 0.95 o 2 6 3 73.02 71.74 1.36 o 3 6 3 13.28 17.98 1.34 o 4 6 3 47.27 40.61 1.48 o 5 6 3 16.46 14.71 1.68 o -5 7 3 10.12 6.53 2.17 o -4 7 3 24.75 23.05 1.85 o -3 7 3 280.30 281.15 3.27 o -2 7 3 26.71 28.50 1.12 o -1 7 3 78.34 80.11 1.70 o 0 7 3 46.07 46.94 1.19 o 1 7 3 8.66 9.52 0.83 o 2 7 3 91.01 91.79 1.94 o 3 7 3 1.49 3.19 1.10 o 4 7 3 11.37 12.47 1.50 o -4 8 3 6.62 7.46 2.03 o -3 8 3 18.58 14.55 2.27 o -2 8 3 179.54 188.10 2.79 o -1 8 3 67.06 67.66 1.60 o 0 8 3 6.13 7.47 1.20 o 1 8 3 43.88 49.52 1.45 o 2 8 3 27.16 26.50 1.55 o 3 8 3 2.02 0.62 1.42 o 4 8 3 59.51 52.15 2.21 o -3 9 3 29.10 25.69 2.02 o -2 9 3 32.18 30.24 1.58 o -1 9 3 11.86 11.32 1.27 o 0 9 3 0.36 -1.09 1.32 o 1 9 3 13.84 11.90 1.69 o 2 9 3 0.80 0.73 1.48 o 3 9 3 0.74 3.04 1.78 o -1 10 3 2.51 0.78 1.77 o 0 10 3 16.41 24.77 2.11 o 1 10 3 9.84 11.07 2.04 o -7 0 4 42.72 43.91 6.76 o -6 0 4 7.69 13.00 1.95 o -5 0 4 2.01 3.35 1.24 o -4 0 4 1.86 3.24 1.15 o -3 0 4 783.23 822.59 6.46 o -2 0 4 177.05 170.07 1.33 o -1 0 4 12.32 12.27 0.44 o 0 0 4 399.70 384.33 3.54 o 1 0 4 180.88 179.38 1.59 o 2 0 4 140.80 142.24 1.33 o 3 0 4 11.36 15.61 0.54 o 4 0 4 9.16 11.08 0.92 o 5 0 4 6.92 7.36 1.40 o 6 0 4 325.91 333.01 5.67 o -6 1 4 50.66 56.22 1.66 o -5 1 4 48.39 46.24 1.18 o -4 1 4 5.64 6.98 0.73 o -3 1 4 201.86 205.79 1.32 o -2 1 4 9.09 10.19 0.28 o -1 1 4 295.74 284.17 1.78 o 0 1 4 907.83 892.08 5.29 o 1 1 4 39.54 41.12 0.54 o 2 1 4 12.65 15.42 0.36 o 3 1 4 43.12 49.82 0.59 o 4 1 4 42.75 41.10 0.68 o 5 1 4 8.40 8.41 1.01 o 6 1 4 101.83 101.82 2.32 o -6 2 4 0.22 0.53 1.55 o -5 2 4 8.46 11.48 0.95 o -4 2 4 97.66 96.75 1.15 o -3 2 4 244.00 225.93 1.41 o -2 2 4 121.50 131.82 0.87 o -1 2 4 913.24 897.33 4.95 o 0 2 4 549.87 558.75 3.34 o 1 2 4 652.93 663.58 3.86 o 2 2 4 545.72 581.53 3.25 o 3 2 4 60.20 63.89 0.75 o 4 2 4 50.68 49.25 0.83 o 5 2 4 20.84 19.08 0.82 o 6 2 4 1.84 -1.47 2.40 o -6 3 4 17.10 18.61 1.62 o -5 3 4 112.40 113.98 1.83 o -4 3 4 271.84 267.13 2.56 o -3 3 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