#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231744.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_2231744_Fobs loop_ _publ_author_name 'Asiri, Abdullah M.' 'Faidallah, Hassan M.' 'Al-Youbi, Abdulrahman O.' 'Alamry, Khalid A.' 'Ng, Seik Weng' _publ_section_title ; 4-(4-Bromophenyl)-2-oxo-1,2,5,6-tetrahydrobenzo[h]quinoline-3-carbonitrile ; _journal_coeditor_code XU5291 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2469 _journal_volume 67 _journal_year 2011 _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 106.498 _cell_angle_gamma 90.000 _cell_length_a 22.6906 _cell_length_b 8.5060 _cell_length_c 17.6112 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.8003 _cod_data_source_file xu5291Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 351.03 _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 9562.56 9660.59 48.14 o 6 0 0 123225.45 122674.89 310.91 o 8 0 0 22364.26 22729.52 87.55 o 10 0 0 1065.97 1028.26 21.53 o 12 0 0 44591.88 46289.53 197.31 o 14 0 0 8325.85 8223.57 94.18 o 16 0 0 128.50 153.04 14.75 o 18 0 0 11276.43 10465.88 224.46 o 20 0 0 538.88 682.85 54.52 o 22 0 0 60.98 80.45 13.99 o 24 0 0 7092.30 7339.96 146.50 o 26 0 0 13114.10 14795.46 167.89 o 1 1 0 9416.72 10000.88 36.62 o 3 1 0 19419.28 17561.66 71.62 o 5 1 0 3326.33 3315.50 32.14 o 7 1 0 87286.98 89271.60 1107.90 o 9 1 0 23731.98 26905.69 106.00 o 11 1 0 32657.92 31531.35 110.78 o 13 1 0 32698.56 31640.52 259.87 o 15 1 0 1469.82 1572.03 45.73 o 17 1 0 27308.48 25750.87 171.89 o 19 1 0 41434.17 40328.02 224.97 o 21 1 0 43.21 97.74 11.89 o 23 1 0 3479.07 3622.82 86.32 o 25 1 0 12569.33 12720.49 214.25 o 27 1 0 196.90 219.38 16.57 o 2 2 0 822.66 930.02 70.00 o 4 2 0 9252.11 8814.42 105.93 o 6 2 0 34661.57 35083.01 542.14 o 8 2 0 1385.15 1223.81 14.09 o 10 2 0 33495.66 36717.08 123.68 o 12 2 0 33777.88 35480.88 1561.28 o 14 2 0 3805.84 3709.70 105.49 o 16 2 0 235.24 277.43 14.86 o 18 2 0 8550.79 7738.29 114.40 o 20 2 0 5895.16 6048.46 87.83 o 22 2 0 97.66 110.31 12.46 o 24 2 0 4285.56 4429.10 103.05 o 26 2 0 6011.57 6636.29 66.63 o 1 3 0 43745.41 45766.48 314.23 o 3 3 0 1052.03 1138.93 53.41 o 5 3 0 2566.56 2292.60 54.16 o 7 3 0 49210.41 50233.30 180.39 o 9 3 0 8918.15 9817.07 150.60 o 11 3 0 1324.35 1136.61 55.39 o 13 3 0 14529.27 14255.94 213.82 o 15 3 0 1801.19 1713.57 51.85 o 17 3 0 45.47 72.16 10.43 o 19 3 0 597.02 827.80 30.90 o 21 3 0 942.27 934.03 28.41 o 23 3 0 20.49 44.66 8.99 o 25 3 0 1437.51 1646.75 66.22 o 0 4 0 4192.52 5811.84 79.78 o 2 4 0 1475.48 1821.89 35.40 o 4 4 0 39.00 66.37 27.70 o 6 4 0 119.01 128.72 19.69 o 8 4 0 1079.18 1091.12 31.33 o 10 4 0 109.36 131.74 20.73 o 12 4 0 1069.89 937.61 46.25 o 14 4 0 136.19 162.49 21.65 o 16 4 0 99.98 111.80 23.30 o 18 4 0 844.92 799.10 54.23 o 20 4 0 1891.86 1713.86 72.02 o 22 4 0 461.26 490.72 36.56 o 24 4 0 377.62 399.17 31.82 o 1 5 0 1027.22 1397.62 46.79 o 3 5 0 264.09 384.16 23.57 o 5 5 0 1775.54 1725.82 45.10 o 7 5 0 2292.28 2146.44 51.73 o 9 5 0 4083.89 4003.82 163.41 o 11 5 0 787.46 834.54 31.40 o 13 5 0 243.26 233.49 17.88 o 15 5 0 170.41 196.46 31.79 o 17 5 0 2031.28 1930.84 99.50 o 19 5 0 831.47 666.11 59.95 o 21 5 0 348.84 320.81 25.68 o 23 5 0 574.37 570.65 40.30 o 0 6 0 848.00 746.02 46.66 o 2 6 0 1848.52 1819.25 70.28 o 4 6 0 3123.80 3074.15 59.04 o 6 6 0 1455.50 1469.92 29.94 o 8 6 0 833.11 852.31 32.95 o 10 6 0 22498.84 21229.76 151.64 o 12 6 0 6105.32 6069.48 110.31 o 14 6 0 117.86 144.80 31.47 o 16 6 0 65.96 92.78 29.08 o 18 6 0 2128.61 1924.82 106.26 o 20 6 0 950.83 943.79 39.94 o 22 6 0 586.90 565.12 23.48 o 1 7 0 4643.65 4877.11 64.11 o 3 7 0 571.64 643.84 23.90 o 5 7 0 5912.15 5703.45 66.08 o 7 7 0 21696.43 21751.44 188.12 o 9 7 0 2734.96 2626.10 83.78 o 11 7 0 1798.28 1754.67 111.02 o 13 7 0 1503.62 1449.04 100.88 o 15 7 0 220.68 216.20 42.85 o 17 7 0 4147.07 4092.99 80.65 o 19 7 0 3127.35 3099.55 58.74 o 0 8 0 15164.49 15062.05 319.20 o 2 8 0 6173.09 6195.25 100.16 o 4 8 0 1175.35 1197.91 65.08 o 6 8 0 4340.27 4506.86 138.00 o 8 8 0 694.15 686.97 45.66 o 10 8 0 229.71 211.09 25.84 o 12 8 0 3812.70 3675.75 167.29 o 14 8 0 804.60 838.96 75.63 o 16 8 0 87.06 87.35 25.04 o 1 9 0 1133.16 1318.63 46.15 o 3 9 0 122.58 103.37 15.06 o 5 9 0 3673.98 3781.34 85.26 o 7 9 0 1346.06 1573.76 63.74 o 9 9 0 184.59 223.97 32.95 o 11 9 0 3307.75 3519.10 193.26 o 13 9 0 3880.97 4100.24 245.37 o 0 10 0 3541.88 3802.68 125.89 o 2 10 0 634.42 686.05 32.56 o 4 10 0 181.53 224.55 18.75 o 6 10 0 6513.12 6885.98 683.94 o 8 10 0 1095.54 1390.06 71.24 o -27 1 1 186.01 207.67 12.02 o -25 1 1 1144.75 1340.91 73.84 o -23 1 1 990.87 985.70 34.29 o -21 1 1 60.76 64.51 8.86 o -19 1 1 349.89 348.46 18.98 o -17 1 1 887.78 938.40 52.47 o -15 1 1 161.75 206.44 18.28 o -13 1 1 4812.45 5250.57 45.13 o -11 1 1 17.98 21.28 4.14 o -9 1 1 2327.38 2551.24 28.02 o -7 1 1 8281.64 8653.15 81.71 o -5 1 1 3987.49 3942.33 21.51 o -3 1 1 2259.22 2251.87 30.14 o -1 1 1 108.10 114.86 4.35 o 1 1 1 42291.41 43394.07 144.60 o 3 1 1 31.51 97.28 3.76 o 5 1 1 3494.59 3803.33 27.69 o 7 1 1 301.51 305.28 12.00 o 9 1 1 6483.55 7561.81 94.23 o 11 1 1 2507.36 2385.05 39.60 o 13 1 1 6115.41 6127.65 68.81 o 15 1 1 154.46 188.45 10.60 o 17 1 1 13806.24 13530.21 154.41 o 19 1 1 9058.57 8772.91 128.97 o 21 1 1 351.68 357.41 22.55 o 23 1 1 1191.87 1154.83 36.30 o 25 1 1 1151.20 1198.95 36.42 o -26 2 1 1594.70 1699.07 35.67 o -24 2 1 3480.06 3590.37 87.51 o -22 2 1 1093.50 1129.39 36.57 o -20 2 1 1159.77 1222.28 39.28 o -18 2 1 6822.42 6487.81 102.28 o -16 2 1 5280.84 5197.44 129.16 o -14 2 1 10194.35 10110.70 171.23 o -12 2 1 4638.83 4546.56 73.79 o -10 2 1 5413.17 5606.84 61.20 o -8 2 1 18129.20 19020.18 81.48 o -6 2 1 14292.33 14033.78 165.92 o -4 2 1 23752.58 23757.53 106.05 o -2 2 1 32309.32 34848.68 134.88 o 0 2 1 5346.13 5290.10 53.73 o 2 2 1 56030.48 56644.43 215.60 o 4 2 1 11610.84 12962.12 192.78 o 6 2 1 13366.96 12432.55 161.93 o 8 2 1 2566.41 2462.49 35.34 o 10 2 1 1677.26 1581.75 31.44 o 12 2 1 7493.67 7040.29 107.77 o 14 2 1 4505.22 4428.90 109.50 o 16 2 1 73.03 74.75 10.07 o 18 2 1 2716.25 2932.50 71.83 o 20 2 1 2940.26 2730.62 69.48 o 22 2 1 1009.66 973.53 33.70 o 24 2 1 1757.94 1942.30 69.05 o 26 2 1 1731.21 1836.14 47.42 o -25 3 1 2628.65 2800.78 100.63 o -23 3 1 3531.35 3621.86 66.47 o -21 3 1 1150.30 1127.08 31.53 o -19 3 1 5053.16 5302.04 76.73 o -17 3 1 9130.74 8489.23 93.88 o -15 3 1 1140.07 1228.40 35.89 o -13 3 1 12391.46 11534.57 189.46 o -11 3 1 7630.74 7339.77 140.00 o -9 3 1 1765.17 2274.07 64.69 o -7 3 1 19391.62 18563.74 420.16 o -5 3 1 25187.84 25984.02 255.90 o -3 3 1 6493.19 7075.33 66.08 o -1 3 1 12258.17 12421.43 73.85 o 1 3 1 27759.42 28003.09 149.11 o 3 3 1 139.47 171.88 17.76 o 5 3 1 24937.91 25690.60 200.00 o 7 3 1 43929.24 44987.65 402.44 o 9 3 1 584.28 563.33 32.39 o 11 3 1 13199.71 12596.64 187.65 o 13 3 1 19413.02 17947.60 240.89 o 15 3 1 173.67 196.77 21.30 o 17 3 1 9751.03 9075.73 118.85 o 19 3 1 15639.31 14504.14 173.41 o 21 3 1 216.38 236.95 14.69 o 23 3 1 5506.09 5582.95 69.67 o 25 3 1 4503.63 5019.59 103.69 o -24 4 1 5053.97 5359.89 117.79 o -22 4 1 26.09 48.07 8.51 o -20 4 1 5454.16 5432.47 82.44 o -18 4 1 7239.99 7575.58 320.28 o -16 4 1 1920.29 1895.97 56.58 o -14 4 1 10492.08 10521.68 540.49 o -12 4 1 10967.36 10112.50 186.23 o -10 4 1 5738.41 5830.39 131.74 o -8 4 1 6773.40 6432.47 141.37 o -6 4 1 23581.10 22650.71 832.04 o -4 4 1 1158.31 1006.13 28.54 o -2 4 1 8094.69 8094.83 108.24 o 0 4 1 30547.86 31161.46 310.98 o 2 4 1 5936.88 6043.75 53.86 o 4 4 1 19474.03 20090.24 189.60 o 6 4 1 38519.08 37565.57 184.57 o 8 4 1 2992.14 2916.65 87.54 o 10 4 1 7842.38 7136.34 149.41 o 12 4 1 30591.79 29086.14 457.52 o 14 4 1 3976.62 4015.39 197.13 o 16 4 1 2382.03 2323.05 97.76 o 18 4 1 14094.17 14568.39 246.96 o 20 4 1 1570.69 1708.92 104.57 o 22 4 1 527.20 470.74 32.47 o 24 4 1 8866.06 10175.86 149.83 o -23 5 1 2136.22 2046.38 95.83 o -21 5 1 848.46 829.68 41.26 o -19 5 1 9724.34 9189.49 225.74 o -17 5 1 7180.09 6717.88 192.21 o -15 5 1 3570.14 3436.61 131.42 o -13 5 1 7691.47 7318.96 125.87 o -11 5 1 11334.78 10712.99 182.29 o -9 5 1 197.62 154.36 23.11 o -7 5 1 23111.03 24129.58 1482.96 o -5 5 1 11387.73 11519.99 476.76 o -3 5 1 6602.36 7324.64 85.52 o -1 5 1 19594.34 19602.56 132.67 o 1 5 1 5735.83 5132.27 91.18 o 3 5 1 616.76 717.91 38.71 o 5 5 1 15906.33 15992.25 298.90 o 7 5 1 15543.63 14862.57 208.28 o 9 5 1 2451.15 2408.49 146.49 o 11 5 1 8739.92 8425.48 144.20 o 13 5 1 11225.66 11378.24 228.22 o 15 5 1 476.39 467.39 46.78 o 17 5 1 1903.69 2076.89 100.36 o 19 5 1 10535.11 9912.19 215.20 o 21 5 1 54.93 39.30 10.25 o 23 5 1 1697.03 1830.26 60.28 o -22 6 1 249.94 294.90 17.61 o -20 6 1 3319.40 3136.90 92.77 o -18 6 1 1952.80 1942.18 62.92 o -16 6 1 159.40 179.36 37.49 o -14 6 1 5465.61 5206.46 181.38 o -12 6 1 205.77 218.11 36.90 o -10 6 1 1105.14 994.38 37.97 o -8 6 1 4994.56 4728.50 73.71 o -6 6 1 12712.33 12622.70 141.23 o -4 6 1 482.80 400.77 18.60 o -2 6 1 4280.23 4259.60 107.32 o 0 6 1 15407.09 14904.52 202.73 o 2 6 1 2523.52 2456.01 53.84 o 4 6 1 3574.97 3461.36 81.02 o 6 6 1 14992.82 14081.71 193.41 o 8 6 1 3362.87 3114.36 45.62 o 10 6 1 12823.06 12030.93 198.79 o 12 6 1 13308.82 12672.86 170.46 o 14 6 1 244.99 328.17 43.43 o 16 6 1 1940.40 1680.68 96.73 o 18 6 1 9081.55 8400.07 209.64 o 20 6 1 1349.05 1310.14 57.21 o -19 7 1 771.66 761.53 61.02 o -17 7 1 794.62 722.41 69.51 o -15 7 1 1889.00 1762.40 115.10 o -13 7 1 2466.23 2322.59 133.95 o -11 7 1 1134.32 1061.05 90.24 o -9 7 1 6440.30 6234.81 133.69 o -7 7 1 11377.14 11426.80 151.77 o -5 7 1 224.67 223.75 13.84 o -3 7 1 966.46 1000.08 33.47 o -1 7 1 3928.56 3939.27 61.15 o 1 7 1 1743.08 1813.43 43.94 o 3 7 1 719.37 667.09 27.30 o 5 7 1 1941.80 1832.27 54.46 o 7 7 1 61.13 81.20 12.77 o 9 7 1 808.87 834.90 46.13 o 11 7 1 1683.19 1599.08 103.71 o 13 7 1 987.34 1049.75 84.53 o 15 7 1 373.22 322.15 48.14 o 17 7 1 3020.73 2906.35 67.97 o 19 7 1 7907.78 7448.11 179.98 o -18 8 1 1.65 13.58 10.37 o -16 8 1 282.75 315.64 41.61 o -14 8 1 1099.91 1118.24 85.94 o -12 8 1 55.25 70.39 29.07 o -10 8 1 202.48 212.24 26.14 o -8 8 1 2077.20 2105.52 62.74 o -6 8 1 494.22 466.32 30.12 o -4 8 1 135.81 139.06 16.13 o -2 8 1 692.01 770.76 35.93 o 0 8 1 666.92 717.95 34.58 o 2 8 1 1043.65 1104.15 42.82 o 4 8 1 2425.19 2463.98 77.73 o 6 8 1 2130.64 2206.78 73.65 o 8 8 1 375.98 341.76 32.17 o 10 8 1 371.18 342.04 30.44 o 12 8 1 62.34 104.62 32.27 o 14 8 1 81.29 101.19 30.63 o 16 8 1 4.41 -12.46 16.17 o -13 9 1 11.71 14.47 13.38 o -11 9 1 411.43 402.63 30.29 o -9 9 1 0.24 3.65 8.75 o -7 9 1 50.85 62.84 11.82 o -5 9 1 1488.67 1513.57 65.07 o -3 9 1 1177.43 1172.54 42.83 o -1 9 1 3.46 0.00 9.00 o 1 9 1 1285.53 1297.97 45.80 o 3 9 1 545.95 508.79 31.92 o 5 9 1 98.17 131.57 17.64 o 7 9 1 105.96 141.79 21.17 o 9 9 1 372.26 415.62 49.80 o 11 9 1 146.98 158.08 32.27 o 13 9 1 27.85 18.11 14.27 o -8 10 1 3.60 12.64 13.21 o -6 10 1 593.52 587.97 55.10 o -4 10 1 200.81 213.63 18.29 o -2 10 1 86.19 90.78 16.11 o 0 10 1 1691.67 1739.00 60.34 o 2 10 1 530.79 595.91 30.32 o 4 10 1 144.82 155.10 15.59 o 6 10 1 102.35 111.15 16.99 o 8 10 1 985.91 1107.47 64.99 o -26 0 2 3265.38 3317.24 84.45 o -24 0 2 8298.98 8943.36 163.87 o -22 0 2 9.58 27.92 9.60 o -20 0 2 129.57 166.56 26.40 o -18 0 2 1184.45 1173.84 46.64 o -16 0 2 4.07 25.86 10.90 o -14 0 2 222.78 215.74 15.54 o -12 0 2 58592.46 61405.97 349.75 o -10 0 2 1283.91 1119.90 32.26 o -8 0 2 4841.12 4817.74 45.33 o -6 0 2 41115.39 40210.93 2284.64 o -4 0 2 8929.76 9524.94 98.64 o -2 0 2 14501.97 16724.77 109.34 o 0 0 2 12698.30 12632.34 74.95 o 2 0 2 1937.85 1960.27 24.30 o 4 0 2 22728.00 23850.47 126.63 o 6 0 2 8697.00 8473.66 242.40 o 8 0 2 9010.04 9127.98 77.60 o 10 0 2 20063.04 21453.91 341.65 o 12 0 2 12815.40 11789.79 167.76 o 14 0 2 5590.19 5234.16 121.77 o 16 0 2 7024.65 7070.19 132.51 o 18 0 2 25794.22 24027.52 364.28 o 20 0 2 10886.41 11260.70 419.93 o 22 0 2 1118.13 1246.13 69.67 o 24 0 2 5975.56 5810.96 123.30 o 26 0 2 29.82 27.54 7.59 o -27 1 2 205.88 283.27 14.65 o -25 1 2 7858.72 7745.67 98.08 o -23 1 2 2710.82 2931.21 58.80 o -21 1 2 439.13 553.62 23.89 o -19 1 2 14142.86 13831.54 129.78 o -17 1 2 12721.91 11944.11 103.41 o -15 1 2 54.44 58.45 7.76 o -13 1 2 16530.23 15643.44 131.94 o -11 1 2 14065.39 13877.75 112.74 o -9 1 2 7088.86 7896.38 114.58 o -7 1 2 10310.89 10092.80 91.35 o -5 1 2 11735.33 11172.05 286.86 o -3 1 2 5688.70 5022.87 49.83 o -1 1 2 38294.36 36409.88 1187.98 o 1 1 2 12607.35 12181.56 63.25 o 3 1 2 1023.61 1031.77 21.54 o 5 1 2 12334.94 11326.52 287.85 o 7 1 2 7767.00 7340.97 81.67 o 9 1 2 115.50 138.57 9.30 o 11 1 2 25432.37 25176.16 260.44 o 13 1 2 8734.56 8570.26 86.29 o 15 1 2 510.92 530.01 20.43 o 17 1 2 1431.86 1209.77 47.95 o 19 1 2 2833.55 2795.56 83.87 o 21 1 2 907.90 875.89 34.62 o 23 1 2 6178.08 6232.62 168.95 o 25 1 2 3994.25 4281.27 64.87 o -26 2 2 3294.10 3508.35 52.75 o -24 2 2 4651.27 4784.42 101.86 o -22 2 2 44.89 96.26 13.71 o -20 2 2 1125.33 1109.42 36.93 o -18 2 2 9561.66 9069.48 117.97 o -16 2 2 1666.89 1612.01 39.08 o -14 2 2 1365.26 1207.66 42.00 o -12 2 2 11437.58 11034.77 246.38 o -10 2 2 1199.86 1127.10 34.59 o -8 2 2 69.67 44.64 4.56 o -6 2 2 3148.40 2636.99 98.74 o -4 2 2 23483.68 23161.16 182.17 o -2 2 2 40534.47 39926.77 549.58 o 0 2 2 20382.64 20146.21 75.08 o 2 2 2 3708.96 3429.29 126.40 o 4 2 2 11958.21 12805.00 296.32 o 6 2 2 3097.02 2575.58 46.26 o 8 2 2 31040.97 33597.54 226.83 o 10 2 2 1799.13 1685.89 35.46 o 12 2 2 4477.58 4043.09 57.87 o 14 2 2 2196.63 1986.29 56.05 o 16 2 2 7117.89 7035.13 109.30 o 18 2 2 1827.70 1781.16 65.25 o 20 2 2 3229.50 3308.04 88.11 o 22 2 2 1291.73 1237.96 37.62 o 24 2 2 3651.62 3714.04 92.10 o -25 3 2 717.65 756.32 28.51 o -23 3 2 1374.27 1367.48 71.29 o 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