#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215182.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_2215182_Fobs loop_ _publ_author_name 'Wang, Xiang-Shan' 'Li, Qing' 'Zhang, Mei-Mei' 'Tu, Shu-Jiang' _publ_section_title ; 2-(4-Bromophenyl)-3-phenylbenzo[f]quinoline ; _journal_coeditor_code IS2196 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3675 _journal_volume 63 _journal_year 2007 _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 94.612 _cell_angle_gamma 90.000 _cell_length_a 12.7042 _cell_length_b 9.4917 _cell_length_c 15.1416 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file is2196Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _wxs-5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.46 _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 24.39 36.37 6.77 o 3 0 0 101.05 121.97 12.14 o 4 0 0 2844.31 2727.17 39.56 o 5 0 0 8633.83 8671.42 94.03 o 6 0 0 507.79 388.58 16.81 o 7 0 0 2019.41 1996.70 41.17 o 8 0 0 710.05 790.47 47.38 o 9 0 0 9.89 34.89 8.28 o 10 0 0 639.42 662.14 31.57 o 11 0 0 2343.68 2448.41 76.49 o 12 0 0 324.51 334.06 31.06 o 13 0 0 494.66 484.73 43.66 o 14 0 0 41.83 73.18 22.66 o 15 0 0 14.43 37.73 31.07 o 2 1 0 2114.27 1996.35 17.24 o 3 1 0 5113.66 4912.44 37.73 o 4 1 0 9420.29 9061.49 70.15 o 5 1 0 2033.42 2094.17 26.23 o 6 1 0 2413.65 2534.16 31.78 o 7 1 0 3796.32 3921.89 44.31 o 8 1 0 3381.96 3462.80 48.09 o 9 1 0 2576.37 2660.53 44.75 o 10 1 0 752.78 752.70 21.87 o 11 1 0 155.40 146.00 12.01 o 12 1 0 423.10 438.69 23.84 o 13 1 0 577.17 570.82 27.39 o 14 1 0 390.56 420.14 30.87 o 15 1 0 276.13 322.88 32.99 o 0 2 0 8339.45 8139.16 74.44 o 1 2 0 1332.08 1289.29 18.24 o 2 2 0 8047.34 8184.05 55.11 o 3 2 0 45.59 39.51 4.52 o 4 2 0 770.75 775.77 15.35 o 5 2 0 2772.89 2714.07 30.54 o 6 2 0 281.51 219.40 10.03 o 7 2 0 2955.09 3188.93 40.50 o 8 2 0 7.28 24.94 8.13 o 9 2 0 353.72 362.58 18.67 o 10 2 0 1883.21 1833.21 40.82 o 11 2 0 540.89 521.92 28.57 o 12 2 0 27.02 37.27 7.59 o 13 2 0 162.43 150.48 16.05 o 14 2 0 17.18 46.31 12.39 o 15 2 0 34.56 32.53 13.10 o 1 3 0 220.31 195.08 6.45 o 2 3 0 5286.14 5341.02 40.65 o 3 3 0 2952.83 2917.23 27.47 o 4 3 0 1019.31 974.81 16.42 o 5 3 0 47.89 81.36 7.93 o 6 3 0 78.60 88.29 6.96 o 7 3 0 937.34 957.36 21.13 o 8 3 0 172.21 182.46 10.86 o 9 3 0 13.29 33.35 8.10 o 10 3 0 1284.48 1221.13 34.13 o 11 3 0 226.04 231.70 15.85 o 12 3 0 66.12 69.20 10.36 o 13 3 0 33.95 31.39 14.31 o 14 3 0 24.92 46.15 15.37 o 0 4 0 75.35 85.18 7.03 o 1 4 0 951.89 965.38 16.39 o 2 4 0 1.28 8.33 6.21 o 3 4 0 48.42 54.92 4.42 o 4 4 0 4.41 12.33 4.49 o 5 4 0 0.24 15.84 4.48 o 6 4 0 42.19 36.39 5.01 o 7 4 0 176.33 182.61 10.92 o 8 4 0 1033.88 1067.57 26.21 o 9 4 0 649.63 628.94 24.55 o 10 4 0 11.63 14.58 5.31 o 11 4 0 0.19 29.55 7.45 o 12 4 0 73.14 66.94 14.46 o 13 4 0 8.03 12.03 13.72 o 14 4 0 128.69 125.24 27.04 o 1 5 0 198.45 207.28 9.70 o 2 5 0 1925.46 1984.01 25.63 o 3 5 0 22.39 22.92 4.88 o 4 5 0 4070.35 4293.18 47.38 o 5 5 0 414.16 405.34 16.42 o 6 5 0 125.77 120.91 8.82 o 7 5 0 894.84 886.26 23.49 o 8 5 0 34.73 34.81 9.64 o 9 5 0 2196.82 2176.39 47.86 o 10 5 0 100.36 94.58 14.09 o 11 5 0 8.48 26.27 9.44 o 12 5 0 38.37 50.48 15.34 o 13 5 0 25.72 43.32 18.53 o 0 6 0 2224.15 2150.19 58.24 o 1 6 0 1469.89 1430.51 24.85 o 2 6 0 2084.13 2199.26 32.10 o 3 6 0 3.49 21.15 6.28 o 4 6 0 171.07 170.75 11.21 o 5 6 0 1130.95 1122.50 24.94 o 6 6 0 1749.69 1784.34 35.23 o 7 6 0 1096.11 1118.53 30.22 o 8 6 0 139.04 106.80 9.45 o 9 6 0 0.04 24.86 6.81 o 10 6 0 71.86 60.51 13.37 o 11 6 0 344.27 380.29 39.72 o 12 6 0 98.26 91.56 19.71 o 1 7 0 254.97 228.00 12.79 o 2 7 0 4111.56 4287.20 62.33 o 3 7 0 289.46 276.19 14.91 o 4 7 0 2045.64 2093.14 49.59 o 5 7 0 278.93 300.36 16.00 o 6 7 0 26.83 33.25 6.56 o 7 7 0 228.43 211.91 14.29 o 8 7 0 1133.86 1133.25 36.39 o 9 7 0 2749.71 2812.50 81.97 o 10 7 0 84.04 63.08 12.68 o 11 7 0 182.99 131.55 16.49 o 12 7 0 20.68 52.82 26.77 o 0 8 0 4661.99 5020.08 136.83 o 1 8 0 2322.50 2417.38 49.51 o 2 8 0 1175.27 1184.22 30.64 o 3 8 0 63.83 38.97 7.31 o 4 8 0 780.79 801.51 25.81 o 5 8 0 1307.92 1394.93 39.79 o 6 8 0 790.57 831.44 30.34 o 7 8 0 307.63 329.49 21.47 o 8 8 0 0.78 -7.45 13.59 o 9 8 0 1.98 11.23 12.00 o 10 8 0 294.39 294.19 27.32 o 1 9 0 115.26 108.66 10.55 o 2 9 0 1238.65 1319.75 34.21 o 3 9 0 390.12 373.20 29.55 o 4 9 0 350.30 342.69 19.18 o 5 9 0 37.39 29.37 10.10 o 6 9 0 75.36 55.57 10.43 o 7 9 0 509.53 464.78 34.16 o 8 9 0 291.11 225.86 21.81 o 9 9 0 717.22 674.62 57.63 o 0 10 0 223.57 205.15 24.91 o 1 10 0 270.97 272.08 20.25 o 2 10 0 22.44 30.27 8.52 o 3 10 0 0.58 6.98 11.51 o 4 10 0 30.57 51.69 13.47 o 5 10 0 64.99 71.97 14.63 o 6 10 0 297.09 342.40 28.16 o 7 10 0 3.47 37.33 16.72 o 1 11 0 107.64 120.68 20.86 o 2 11 0 12.51 15.56 17.44 o 3 11 0 51.45 48.75 14.52 o 4 11 0 120.78 85.45 16.38 o -15 1 1 2.67 34.63 20.79 o -14 1 1 15.48 10.73 11.47 o -13 1 1 61.20 68.53 13.08 o -12 1 1 131.44 111.77 14.48 o -11 1 1 2.24 20.20 9.19 o -10 1 1 30.71 47.74 6.61 o -9 1 1 340.21 337.80 14.61 o -8 1 1 48.67 41.45 6.74 o -7 1 1 35.32 69.91 6.93 o -6 1 1 2133.18 2280.38 28.29 o -5 1 1 2719.61 2854.50 30.48 o -4 1 1 1463.49 1495.09 19.05 o -3 1 1 670.76 680.94 12.68 o -2 1 1 10287.81 10217.33 73.07 o 1 1 1 2636.74 2556.23 19.70 o 2 1 1 4206.18 4003.58 38.62 o 3 1 1 1290.73 1243.78 21.72 o 4 1 1 1416.11 1329.19 22.75 o 5 1 1 78.28 112.01 7.90 o 6 1 1 259.55 243.04 13.79 o 7 1 1 10.37 13.69 7.57 o 8 1 1 378.81 415.70 18.52 o 9 1 1 597.01 592.46 22.16 o 10 1 1 296.47 294.99 16.68 o 11 1 1 111.78 71.97 11.61 o 12 1 1 26.86 32.90 9.49 o 13 1 1 26.25 37.55 8.82 o 14 1 1 1.36 21.30 16.00 o 15 1 1 216.04 213.64 39.32 o -15 2 1 47.37 41.46 16.46 o -14 2 1 116.09 77.57 29.80 o -13 2 1 100.61 75.93 12.42 o -12 2 1 337.28 336.71 26.78 o -11 2 1 1306.71 1287.81 34.89 o -10 2 1 1250.76 1238.12 35.75 o -9 2 1 910.23 901.53 23.63 o -8 2 1 691.95 773.22 19.16 o -7 2 1 1853.64 2014.22 32.66 o -6 2 1 901.87 898.91 17.99 o -5 2 1 5123.11 4913.07 46.76 o -4 2 1 2676.35 2479.74 24.23 o -3 2 1 71.31 57.33 5.66 o -2 2 1 22.72 48.13 4.99 o -1 2 1 19.77 43.84 3.96 o 0 2 1 1620.50 1524.62 17.03 o 1 2 1 36699.88 34253.39 257.98 o 2 2 1 340.83 306.32 8.43 o 3 2 1 1795.38 1728.54 19.34 o 4 2 1 10.85 21.60 3.58 o 5 2 1 443.24 397.47 11.72 o 6 2 1 4953.19 5163.25 61.51 o 7 2 1 593.75 492.17 14.60 o 8 2 1 1437.66 1392.91 33.01 o 9 2 1 1818.43 1807.66 36.43 o 10 2 1 9.58 26.76 8.11 o 11 2 1 691.39 634.54 27.58 o 12 2 1 1341.72 1329.83 41.00 o 13 2 1 166.26 157.54 15.97 o 14 2 1 239.79 220.00 26.20 o -14 3 1 470.81 507.37 54.65 o -13 3 1 159.58 157.42 26.27 o -12 3 1 694.14 682.78 25.90 o -11 3 1 147.08 173.57 13.65 o -10 3 1 536.28 528.51 24.30 o -9 3 1 1989.95 1908.63 37.05 o -8 3 1 2112.30 2118.75 36.48 o -7 3 1 3124.15 3279.06 46.64 o -6 3 1 1273.09 1176.36 19.77 o -5 3 1 38.00 41.44 4.04 o -4 3 1 17.04 24.89 4.03 o -3 3 1 6245.88 6149.97 46.60 o -2 3 1 6953.97 6826.95 49.18 o -1 3 1 19837.32 19325.24 120.05 o 0 3 1 4552.97 4438.62 34.29 o 1 3 1 2063.31 2071.70 20.32 o 2 3 1 587.15 521.60 15.40 o 3 3 1 5207.76 5071.76 41.97 o 4 3 1 7962.86 7743.03 65.49 o 5 3 1 12260.58 12885.56 104.03 o 6 3 1 1004.24 1054.71 21.62 o 7 3 1 463.96 466.55 17.46 o 8 3 1 1021.65 960.33 23.67 o 9 3 1 33.12 37.93 6.85 o 10 3 1 4000.82 4173.38 81.30 o 11 3 1 56.45 46.04 9.28 o 12 3 1 0.62 23.05 19.64 o 13 3 1 47.08 61.87 14.83 o 14 3 1 149.89 186.09 23.08 o -14 4 1 13.81 42.28 41.65 o 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1 1481.97 1454.65 30.35 o -6 5 1 1900.13 1951.29 34.16 o -5 5 1 957.48 977.03 22.35 o -4 5 1 392.51 409.19 12.69 o -3 5 1 4533.41 4762.44 53.11 o -2 5 1 2910.46 2845.54 32.68 o -1 5 1 3058.50 3014.83 35.51 o 0 5 1 1989.33 1990.55 27.33 o 1 5 1 642.94 706.60 15.62 o 2 5 1 1391.62 1271.06 20.14 o 3 5 1 11007.11 11860.52 159.21 o 4 5 1 3933.10 3977.80 45.05 o 5 5 1 2058.36 2070.49 32.43 o 6 5 1 497.81 495.43 18.04 o 7 5 1 55.47 50.36 7.23 o 8 5 1 2038.22 2029.56 43.46 o 9 5 1 21.95 28.39 16.37 o 10 5 1 195.23 217.52 25.62 o 11 5 1 278.18 293.89 26.33 o 12 5 1 29.03 38.04 13.02 o 13 5 1 178.76 176.81 27.11 o -13 6 1 1.77 -6.38 15.34 o -12 6 1 138.66 127.25 24.80 o -11 6 1 218.86 223.24 28.18 o -10 6 1 814.73 804.64 33.04 o -9 6 1 339.76 300.80 24.15 o -8 6 1 132.18 122.67 10.98 o -7 6 1 37.47 22.35 6.08 o -6 6 1 4.71 22.62 5.52 o -5 6 1 856.81 868.73 21.48 o -4 6 1 1803.59 1779.64 34.44 o -3 6 1 8.80 18.35 4.74 o -2 6 1 633.99 654.34 18.25 o -1 6 1 215.24 198.53 10.52 o 0 6 1 2029.56 2102.72 31.21 o 1 6 1 2128.96 2041.76 30.71 o 2 6 1 1119.02 1082.34 22.24 o 3 6 1 303.51 282.09 12.01 o 4 6 1 453.33 465.75 16.22 o 5 6 1 79.54 55.56 8.16 o 6 6 1 633.00 610.68 19.42 o 7 6 1 1175.01 1217.96 37.89 o 8 6 1 919.75 958.57 32.47 o 9 6 1 40.43 30.75 10.36 o 10 6 1 506.86 500.37 29.76 o 11 6 1 494.19 430.17 33.86 o 12 6 1 371.66 363.37 29.17 o -12 7 1 49.00 42.60 17.01 o -11 7 1 288.77 276.94 28.22 o -10 7 1 26.72 62.17 14.71 o -9 7 1 35.98 50.34 12.25 o -8 7 1 44.80 25.71 10.07 o -7 7 1 451.05 447.15 21.24 o -6 7 1 610.37 580.47 32.00 o -5 7 1 91.76 97.73 10.23 o -4 7 1 28.66 27.55 6.46 o -3 7 1 112.15 100.73 11.36 o -2 7 1 469.67 468.10 20.96 o -1 7 1 8.48 28.74 4.67 o 0 7 1 155.05 152.15 10.17 o 1 7 1 387.98 397.30 18.90 o 2 7 1 32.93 38.89 8.41 o 3 7 1 223.88 218.49 13.22 o 4 7 1 330.22 318.78 16.01 o 5 7 1 59.16 57.30 8.97 o 6 7 1 43.25 63.46 9.82 o 7 7 1 91.85 88.92 10.90 o 8 7 1 274.33 264.62 21.66 o 9 7 1 81.43 82.06 18.61 o 10 7 1 5.65 24.14 9.17 o 11 7 1 4.43 2.77 14.26 o -10 8 1 211.34 203.07 21.86 o -9 8 1 200.16 171.48 33.64 o -8 8 1 16.96 32.64 10.46 o -7 8 1 24.10 35.87 9.49 o -6 8 1 98.65 82.70 10.73 o -5 8 1 335.28 345.34 19.17 o -4 8 1 2.88 19.99 9.10 o -3 8 1 467.83 465.73 24.42 o -2 8 1 15.58 13.62 7.21 o -1 8 1 133.36 122.13 9.56 o 0 8 1 5.90 26.09 6.79 o 1 8 1 464.75 485.46 23.18 o 2 8 1 22.37 33.10 7.09 o 3 8 1 711.54 718.12 23.08 o 4 8 1 2.51 16.14 5.92 o 5 8 1 39.25 32.37 7.05 o 6 8 1 1.46 7.17 9.96 o 7 8 1 262.11 281.91 30.03 o 8 8 1 330.22 343.83 24.97 o 9 8 1 3.78 43.21 12.55 o 10 8 1 91.61 129.53 30.86 o -9 9 1 339.59 296.32 32.46 o -8 9 1 243.35 229.24 23.94 o -7 9 1 14.44 24.44 9.79 o -6 9 1 0.74 19.06 9.77 o -5 9 1 53.44 52.42 10.04 o -4 9 1 307.03 323.69 25.22 o -3 9 1 340.15 377.99 41.75 o -2 9 1 87.26 93.71 20.31 o -1 9 1 880.30 891.59 31.12 o 0 9 1 340.90 346.95 26.18 o 1 9 1 55.57 26.52 8.99 o 2 9 1 238.43 247.94 19.66 o 3 9 1 1127.28 1104.82 33.89 o 4 9 1 32.01 56.13 11.61 o 5 9 1 75.31 81.13 14.94 o 6 9 1 40.78 40.98 11.28 o 7 9 1 96.22 71.58 13.26 o 8 9 1 17.75 14.42 15.06 o 9 9 1 17.17 3.25 13.95 o -7 10 1 105.20 74.62 13.96 o -6 10 1 60.98 53.43 17.64 o -5 10 1 126.26 116.28 23.18 o -4 10 1 700.49 734.25 34.09 o -3 10 1 628.16 570.31 34.24 o -2 10 1 38.88 29.46 7.90 o -1 10 1 481.62 498.45 27.99 o 0 10 1 175.17 162.45 17.53 o 1 10 1 909.95 977.13 39.21 o 2 10 1 315.23 351.77 29.49 o 3 10 1 3.10 22.81 10.72 o 4 10 1 39.77 32.36 12.89 o 5 10 1 6.69 5.68 16.42 o 6 10 1 437.35 427.07 44.74 o 7 10 1 321.53 314.55 30.97 o -4 11 1 56.04 63.24 13.06 o -3 11 1 318.45 320.49 26.00 o -2 11 1 202.27 172.42 23.96 o -1 11 1 230.61 229.43 23.57 o 0 11 1 375.68 387.97 28.17 o 1 11 1 5.75 7.86 14.69 o 2 11 1 79.08 79.46 13.72 o 3 11 1 233.32 209.02 28.87 o 4 11 1 353.24 377.43 31.23 o -15 0 2 257.81 232.24 65.71 o -14 0 2 618.67 630.39 40.99 o -13 0 2 604.56 608.62 34.52 o -12 0 2 412.40 433.33 33.68 o -11 0 2 917.56 913.13 45.54 o -10 0 2 1926.98 2030.64 54.00 o -9 0 2 1635.84 1533.78 40.87 o -8 0 2 1593.94 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