#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181280 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235832.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_2235832_Fobs loop_ _publ_author_name 'Asiri, Abdullah M.' 'Faidallah, Hassan M.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 4-(4-Bromophenyl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinoline-3-carbonitrile ; _journal_coeditor_code HB6875 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2376 _journal_page_last o2377 _journal_volume 68 _journal_year 2012 _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 100.453 _cell_angle_gamma 90.000 _cell_length_a 11.1959 _cell_length_b 7.5902 _cell_length_c 18.3886 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7681 _cod_data_source_file hb6875Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.29 _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 2 0 0 591.47 772.95 33.11 o 3 0 0 4873.11 5226.66 106.03 o 4 0 0 227.06 276.61 20.66 o 5 0 0 445.65 526.23 32.58 o 6 0 0 3821.01 3950.73 96.76 o 7 0 0 4044.16 3436.94 137.82 o 8 0 0 803.94 723.03 80.16 o 9 0 0 764.43 984.64 88.23 o 10 0 0 272.98 203.25 44.69 o 11 0 0 88.22 131.72 39.40 o 12 0 0 7.85 18.02 19.11 o 13 0 0 0.34 32.02 31.84 o 14 0 0 19.71 48.26 30.25 o 1 1 0 15275.82 14331.43 269.83 o 2 1 0 938.12 1177.27 21.08 o 3 1 0 11196.00 10016.31 88.77 o 4 1 0 4606.24 5233.31 69.94 o 5 1 0 3008.19 3077.61 68.09 o 6 1 0 407.29 399.49 24.85 o 7 1 0 13.79 12.60 5.61 o 8 1 0 17.53 7.59 8.99 o 9 1 0 98.07 100.09 20.84 o 10 1 0 26.71 42.30 17.56 o 11 1 0 41.92 62.13 22.85 o 12 1 0 44.18 66.04 22.06 o 13 1 0 46.83 74.10 28.58 o 14 1 0 36.02 32.68 26.22 o 0 2 0 1778.64 2454.15 59.26 o 1 2 0 538.15 515.15 13.77 o 2 2 0 274.95 235.00 10.21 o 3 2 0 169.98 154.99 9.94 o 4 2 0 10.04 15.54 4.56 o 5 2 0 171.75 201.75 15.83 o 6 2 0 341.07 395.71 24.88 o 7 2 0 463.88 400.44 59.22 o 8 2 0 71.41 74.53 16.17 o 9 2 0 72.38 89.99 15.72 o 10 2 0 25.94 20.83 15.42 o 11 2 0 1.76 15.35 13.86 o 12 2 0 0.04 20.33 18.46 o 13 2 0 4.99 19.01 23.72 o 14 2 0 3.38 -15.08 18.49 o 1 3 0 1606.37 1647.43 27.41 o 2 3 0 601.97 510.15 14.67 o 3 3 0 2583.60 2325.96 34.41 o 4 3 0 6438.48 6733.44 106.08 o 5 3 0 1434.71 1436.01 38.88 o 6 3 0 584.67 525.85 25.41 o 7 3 0 174.77 218.70 19.81 o 8 3 0 20.87 -8.16 11.69 o 9 3 0 22.48 30.06 11.85 o 10 3 0 73.38 78.96 21.30 o 11 3 0 132.70 99.41 24.63 o 12 3 0 60.20 86.84 24.68 o 13 3 0 50.08 90.47 36.33 o 0 4 0 3008.46 3014.64 58.98 o 1 4 0 1898.14 1698.75 33.14 o 2 4 0 726.86 593.44 18.73 o 3 4 0 747.10 859.66 23.37 o 4 4 0 155.33 147.00 11.46 o 5 4 0 57.93 51.48 6.66 o 6 4 0 342.32 430.35 25.34 o 7 4 0 222.27 178.07 19.53 o 8 4 0 236.40 334.23 28.36 o 9 4 0 126.71 167.72 37.28 o 10 4 0 149.59 167.23 25.47 o 11 4 0 4.41 6.55 13.08 o 12 4 0 11.54 47.20 22.59 o 13 4 0 0.04 30.42 49.44 o 1 5 0 282.55 354.23 17.39 o 2 5 0 17.71 27.68 5.26 o 3 5 0 114.18 153.96 11.39 o 4 5 0 73.29 92.78 10.58 o 5 5 0 139.90 146.98 14.61 o 6 5 0 2.85 11.11 5.49 o 7 5 0 37.26 31.85 8.70 o 8 5 0 23.44 16.83 12.02 o 9 5 0 37.41 -2.36 10.36 o 10 5 0 5.51 8.83 16.11 o 11 5 0 7.62 4.69 12.08 o 12 5 0 0.34 -14.93 25.59 o 0 6 0 1027.09 1061.80 63.09 o 1 6 0 707.02 807.90 33.49 o 2 6 0 164.72 154.70 14.73 o 3 6 0 124.98 122.54 12.51 o 4 6 0 160.75 155.03 15.12 o 5 6 0 106.85 131.49 14.15 o 6 6 0 688.71 719.21 43.58 o 7 6 0 35.39 10.90 16.97 o 8 6 0 153.81 253.63 41.12 o 9 6 0 106.09 62.42 32.01 o 10 6 0 33.99 46.09 35.54 o 11 6 0 0.16 -5.64 20.11 o 1 7 0 114.62 113.66 15.05 o 2 7 0 154.51 197.90 20.24 o 3 7 0 386.99 343.86 27.17 o 4 7 0 390.91 378.93 44.53 o 5 7 0 280.07 310.64 57.83 o 6 7 0 22.06 53.60 23.45 o 7 7 0 29.08 39.48 14.46 o 8 7 0 8.97 7.16 14.71 o 9 7 0 0.22 8.39 16.45 o 10 7 0 68.15 87.35 33.05 o 0 8 0 36.66 32.87 11.70 o 1 8 0 10.53 15.48 9.56 o 2 8 0 36.24 64.26 13.48 o 3 8 0 25.25 23.62 13.66 o 4 8 0 11.67 9.49 37.42 o 5 8 0 27.35 9.73 45.71 o 6 8 0 0.13 -8.29 19.34 o 7 8 0 0.56 -1.62 47.00 o 8 8 0 0.24 36.93 25.25 o 1 9 0 24.18 41.87 30.24 o 2 9 0 0.29 1.71 13.50 o 3 9 0 19.56 -6.19 27.11 o 4 9 0 2.87 2.67 25.74 o 5 9 0 5.95 34.51 93.79 o -14 1 1 65.15 47.51 22.36 o -13 1 1 28.82 17.49 20.10 o -12 1 1 5.67 1.12 14.88 o -11 1 1 6.03 18.35 16.08 o -10 1 1 99.38 100.93 22.02 o -9 1 1 275.98 313.06 34.90 o -8 1 1 524.20 398.92 36.58 o -7 1 1 1817.84 1829.11 71.24 o -6 1 1 2333.35 2209.89 58.08 o -5 1 1 5106.66 4901.33 78.04 o -4 1 1 601.92 606.26 24.62 o -3 1 1 665.93 823.82 25.07 o -2 1 1 1515.25 1260.95 38.30 o -1 1 1 587.17 538.97 12.27 o 0 1 1 3064.56 3188.77 89.28 o 1 1 1 8252.38 7491.04 289.10 o 2 1 1 53031.83 52650.20 546.31 o 3 1 1 1000.33 806.96 23.58 o 4 1 1 1340.06 1188.69 33.70 o 5 1 1 960.34 996.56 32.47 o 6 1 1 1287.41 1212.98 42.96 o 7 1 1 585.04 703.68 74.09 o 8 1 1 294.20 313.17 35.45 o 9 1 1 654.08 651.63 51.92 o 10 1 1 156.93 149.62 27.54 o 11 1 1 104.32 108.44 25.84 o 12 1 1 37.27 65.67 25.47 o 13 1 1 6.05 6.05 16.02 o 14 1 1 0.35 3.28 18.38 o -14 2 1 1.60 -17.95 17.95 o -13 2 1 85.85 103.24 28.58 o -12 2 1 144.57 147.96 32.09 o -11 2 1 256.67 286.03 40.91 o -10 2 1 339.68 455.19 47.85 o -9 2 1 400.80 440.54 42.99 o -8 2 1 21.67 15.40 8.70 o -7 2 1 218.54 51.17 131.08 o -6 2 1 682.59 579.66 26.80 o -5 2 1 2002.12 1908.88 43.89 o -4 2 1 2466.20 2643.30 46.53 o -3 2 1 9306.04 9155.29 71.53 o -2 2 1 7709.27 7480.23 118.73 o -1 2 1 10110.51 9430.38 101.85 o 0 2 1 7332.81 8271.64 68.92 o 1 2 1 19.20 15.15 2.43 o 2 2 1 9396.01 8796.82 176.71 o 3 2 1 3300.73 3575.71 56.83 o 4 2 1 122.15 125.31 10.59 o 5 2 1 6958.17 6626.71 87.93 o 6 2 1 3414.04 3585.21 72.92 o 7 2 1 484.82 525.54 30.60 o 8 2 1 229.04 192.48 26.06 o 9 2 1 1.38 5.19 17.89 o 10 2 1 1.19 8.16 25.17 o 11 2 1 41.12 71.27 20.66 o 12 2 1 38.02 40.29 28.11 o 13 2 1 29.87 22.60 40.40 o -13 3 1 8.61 56.20 23.60 o -12 3 1 5.32 12.75 19.65 o -11 3 1 4.67 24.23 15.65 o -10 3 1 10.21 22.74 13.13 o -9 3 1 51.04 43.65 14.97 o -8 3 1 147.19 159.19 24.32 o -7 3 1 23.67 21.93 6.91 o -6 3 1 249.26 311.94 20.59 o -5 3 1 20.90 24.97 6.20 o -4 3 1 1842.38 2124.26 41.93 o -3 3 1 316.75 260.28 13.65 o -2 3 1 148.90 237.60 11.16 o -1 3 1 726.15 625.69 15.64 o 0 3 1 368.93 305.67 11.57 o 1 3 1 228.03 272.87 11.49 o 2 3 1 2291.31 2272.70 47.34 o 3 3 1 304.89 278.78 12.46 o 4 3 1 323.59 421.17 22.56 o 5 3 1 130.00 145.45 11.77 o 6 3 1 26.86 46.41 9.28 o 7 3 1 16.76 40.94 9.52 o 8 3 1 103.55 179.99 24.52 o 9 3 1 39.10 63.39 17.15 o 10 3 1 1.96 6.94 12.23 o 11 3 1 6.15 3.60 19.36 o 12 3 1 11.64 -8.36 19.63 o 13 3 1 1.11 21.00 21.14 o -13 4 1 8.41 63.81 29.13 o -12 4 1 5.76 14.80 19.56 o -11 4 1 69.56 63.37 18.85 o -10 4 1 25.90 20.42 10.86 o -9 4 1 191.43 167.47 22.55 o -8 4 1 24.19 23.58 9.38 o -7 4 1 10.80 38.31 11.53 o -6 4 1 34.42 16.58 8.20 o -5 4 1 107.59 109.94 11.46 o -4 4 1 723.05 641.97 23.16 o -3 4 1 401.12 382.76 16.20 o -2 4 1 3188.92 3501.72 71.07 o -1 4 1 199.44 274.37 11.98 o 0 4 1 979.43 903.07 22.73 o 1 4 1 217.84 148.98 9.77 o 2 4 1 997.89 965.75 28.02 o 3 4 1 91.64 148.19 9.34 o 4 4 1 280.50 249.63 13.68 o 5 4 1 1277.43 1217.68 46.83 o 6 4 1 775.82 754.08 33.63 o 7 4 1 176.27 178.87 15.81 o 8 4 1 7.42 4.99 5.50 o 9 4 1 0.01 -1.56 8.70 o 10 4 1 3.48 -12.60 12.60 o 11 4 1 63.89 34.63 22.10 o 12 4 1 13.21 27.22 30.11 o -12 5 1 0.82 -19.69 44.50 o -11 5 1 0.34 2.81 12.00 o -10 5 1 20.60 21.88 19.96 o -9 5 1 46.19 50.53 13.01 o -8 5 1 734.02 749.89 58.95 o -7 5 1 226.69 308.63 29.65 o -6 5 1 283.51 426.19 56.35 o -5 5 1 549.69 476.00 26.08 o -4 5 1 676.01 646.79 27.32 o -3 5 1 66.07 92.45 9.69 o -2 5 1 105.91 104.92 9.65 o -1 5 1 1406.69 1481.60 30.58 o 0 5 1 1170.66 1215.70 29.43 o 1 5 1 3321.10 3289.89 62.24 o 2 5 1 1907.87 2002.59 51.12 o 3 5 1 921.26 928.60 25.95 o 4 5 1 825.90 824.29 27.97 o 5 5 1 4.78 0.26 4.76 o 6 5 1 207.42 266.10 19.16 o 7 5 1 270.10 243.13 28.29 o 8 5 1 308.77 311.00 43.14 o 9 5 1 59.59 56.53 25.91 o 10 5 1 189.70 201.70 30.09 o 11 5 1 28.28 -3.10 23.82 o 12 5 1 0.91 33.21 21.66 o -11 6 1 4.83 34.38 21.58 o -10 6 1 20.08 5.37 15.08 o -9 6 1 4.39 14.23 13.83 o -8 6 1 6.25 11.66 16.48 o -7 6 1 102.48 71.72 22.88 o -6 6 1 8.58 16.21 10.05 o -5 6 1 14.08 7.00 9.61 o -4 6 1 56.26 86.74 18.05 o -3 6 1 352.90 393.19 28.37 o -2 6 1 457.82 436.33 28.14 o -1 6 1 413.64 350.70 22.46 o 0 6 1 48.06 28.62 8.23 o 1 6 1 24.14 28.68 6.06 o 2 6 1 0.90 11.28 5.70 o 3 6 1 87.05 68.63 9.42 o 4 6 1 727.40 842.58 51.63 o 5 6 1 307.43 333.07 20.67 o 6 6 1 45.59 77.17 15.35 o 7 6 1 19.32 15.66 9.87 o 8 6 1 0.85 21.78 20.09 o 9 6 1 14.01 1.64 27.06 o 10 6 1 6.21 -19.13 20.01 o 11 6 1 2.37 2.20 50.95 o -10 7 1 0.26 16.26 23.51 o -9 7 1 5.92 29.25 26.41 o -8 7 1 33.21 2.14 14.66 o -7 7 1 0.36 25.41 21.36 o -6 7 1 125.48 139.60 26.76 o -5 7 1 31.32 50.86 19.29 o -4 7 1 26.13 17.26 19.36 o -3 7 1 57.56 31.65 9.10 o -2 7 1 100.75 86.14 13.84 o -1 7 1 38.54 39.62 8.43 o 0 7 1 23.90 11.18 9.04 o 1 7 1 235.09 253.04 18.44 o 2 7 1 0.86 0.86 4.21 o 3 7 1 26.43 21.53 6.16 o 4 7 1 4.19 16.23 17.52 o 5 7 1 17.52 19.99 9.91 o 6 7 1 21.32 30.57 19.42 o 7 7 1 0.25 20.85 16.01 o 8 7 1 27.18 -22.62 22.62 o 9 7 1 0.74 -8.67 17.05 o -8 8 1 28.01 18.82 41.00 o -7 8 1 10.48 13.30 13.37 o -6 8 1 0.67 -16.67 17.57 o -5 8 1 50.61 80.91 20.84 o -4 8 1 254.02 230.49 27.30 o -3 8 1 190.91 221.33 27.14 o -2 8 1 17.32 23.90 10.26 o -1 8 1 136.23 136.47 20.64 o 0 8 1 14.96 14.47 9.19 o 1 8 1 7.95 17.66 9.75 o 2 8 1 8.90 21.52 8.86 o 3 8 1 84.74 74.79 21.71 o 4 8 1 22.33 58.26 23.84 o 5 8 1 84.77 102.20 26.34 o 6 8 1 58.67 82.00 27.41 o 7 8 1 9.84 -12.50 20.49 o 8 8 1 4.36 12.90 16.31 o -6 9 1 3.54 2.23 28.98 o -5 9 1 9.83 3.19 20.30 o -4 9 1 22.71 -5.67 17.44 o -3 9 1 1.06 7.78 12.48 o -2 9 1 15.91 57.38 17.01 o -1 9 1 12.91 2.41 13.28 o 0 9 1 40.86 82.53 32.53 o 1 9 1 21.52 26.06 14.81 o 2 9 1 52.22 60.50 23.92 o 3 9 1 19.31 14.16 50.10 o 4 9 1 2.16 23.49 17.25 o 5 9 1 0.58 -7.72 12.47 o -14 0 2 9.05 50.55 37.02 o -13 0 2 136.65 95.97 38.34 o -12 0 2 620.84 627.05 88.23 o -11 0 2 12.49 -21.04 21.04 o -10 0 2 0.84 -0.50 15.38 o -9 0 2 188.38 99.39 31.59 o -8 0 2 1378.12 1265.56 63.82 o -7 0 2 1034.68 945.38 74.18 o -6 0 2 2535.23 1257.46 1037.12 o -5 0 2 4644.50 4761.90 96.30 o -4 0 2 6564.18 6837.99 143.92 o -3 0 2 5185.77 5365.08 113.25 o -2 0 2 5087.99 5397.06 96.12 o -1 0 2 370.62 383.02 20.88 o 1 0 2 402.31 485.13 25.84 o 2 0 2 21881.92 22838.55 146.70 o 3 0 2 8257.64 8537.78 104.54 o 4 0 2 10179.29 8427.06 116.66 o 5 0 2 1593.82 1736.17 59.14 o 6 0 2 678.65 698.01 120.61 o 7 0 2 2.89 14.36 11.70 o 8 0 2 1261.43 1400.40 98.13 o 9 0 2 440.61 370.78 57.55 o 10 0 2 208.70 278.66 55.10 o 11 0 2 273.35 310.86 59.15 o 12 0 2 41.11 58.34 31.05 o 13 0 2 17.14 -2.96 25.93 o 14 0 2 11.11 16.88 26.32 o -14 1 2 0.00 3.42 15.58 o -13 1 2 8.40 4.95 15.10 o -12 1 2 61.83 57.17 20.55 o -11 1 2 250.02 246.80 36.35 o -10 1 2 163.10 204.30 32.76 o -9 1 2 382.33 446.92 43.33 o -8 1 2 151.68 143.17 23.16 o -7 1 2 284.37 264.06 37.43 o -6 1 2 138.70 117.50 14.23 o -5 1 2 381.09 397.56 23.04 o -4 1 2 396.17 455.96 22.02 o -3 1 2 5616.94 4966.90 127.68 o -2 1 2 52.78 40.99 6.84 o -1 1 2 2777.51 2705.43 28.66 o 0 1 2 699.49 833.59 18.69 o 1 1 2 12402.50 11018.41 397.88 o 2 1 2 17073.15 18306.60 442.36 o 3 1 2 2556.93 2537.34 76.18 o 4 1 2 1453.90 1524.35 38.46 o 5 1 2 216.21 195.34 14.24 o 6 1 2 447.04 480.71 27.76 o 7 1 2 1594.00 1658.52 68.28 o 8 1 2 560.35 641.90 47.89 o 9 1 2 21.44 26.25 13.86 o 10 1 2 21.58 0.29 12.16 o 11 1 2 0.35 7.00 14.13 o 12 1 2 5.28 -13.16 13.16 o 13 1 2 4.45 26.01 20.42 o -14 2 2 5.31 -11.87 18.58 o -13 2 2 6.29 26.47 19.72 o -12 2 2 8.75 3.25 15.72 o -11 2 2 0.65 17.51 16.46 o -10 2 2 1.40 -2.54 11.55 o -9 2 2 2.39 5.89 9.83 o -8 2 2 114.53 93.60 28.11 o -7 2 2 81.62 96.54 22.56 o -6 2 2 134.77 135.80 14.70 o -5 2 2 3109.94 3242.05 65.61 o -4 2 2 287.44 351.98 20.33 o -3 2 2 72.26 85.69 7.26 o -2 2 2 639.20 596.67 15.78 o -1 2 2 13.12 29.40 2.90 o 0 2 2 1553.26 1809.26 25.78 o 1 2 2 7786.69 7936.06 95.29 o 2 2 2 1584.52 1816.36 58.65 o 3 2 2 66.06 74.01 6.17 o 4 2 2 110.65 100.18 9.39 o 5 2 2 32.26 62.90 8.40 o 6 2 2 169.54 182.00 15.75 o 7 2 2 338.97 342.81 25.33 o 8 2 2 168.14 145.22 22.88 o 9 2 2 7.49 17.74 16.21 o 10 2 2 2.05 -11.81 13.18 o 11 2 2 13.71 8.16 15.12 o 12 2 2 18.08 34.46 17.90 o 13 2 2 0.18 -17.95 17.95 o -13 3 2 11.42 74.45 25.84 o -12 3 2 92.02 77.00 27.02 o -11 3 2 218.45 246.72 39.59 o -10 3 2 208.37 254.25 35.26 o -9 3 2 678.03 687.76 54.00 o -8 3 2 595.21 668.54 48.51 o -7 3 2 508.26 526.25 52.88 o -6 3 2 0.70 0.62 3.40 o -5 3 2 47.04 50.71 6.41 o -4 3 2 3749.31 4058.71 63.94 o -3 3 2 4190.12 3985.69 68.57 o -2 3 2 3397.83 3295.46 43.22 o -1 3 2 7250.30 7530.72 94.03 o 0 3 2 10242.01 10538.94 103.86 o 1 3 2 769.70 728.14 18.31 o 2 3 2 102.31 95.46 7.69 o 3 3 2 1743.22 1503.47 49.06 o 4 3 2 2608.29 2810.91 53.94 o 5 3 2 917.68 821.80 30.98 o 6 3 2 1803.17 1763.03 48.21 o 7 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