#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:49:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/75/2227579.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227579_Fobs loop_ _publ_author_name '\,Celik, \'Ismail' 'Akkurt, Mehmet' '\,Cakmak, Osman' '\"Okten, Salih' 'Garc\'ia-Granda, Santiago' _publ_section_title ; 6,8-Dibromoquinoline ; _journal_coeditor_code HB5698 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2997 _journal_page_last o2998 _journal_volume 66 _journal_year 2010 _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 109.589 _cell_angle_gamma 90.000 _cell_length_a 7.3436 _cell_length_b 9.8961 _cell_length_c 13.0108 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8181 _cod_data_source_file hb5698Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A-5 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.69 _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 1 0 0 139.45 158.45 9.68 o 2 0 0 3203.81 2779.60 98.77 o 3 0 0 969.31 1041.65 81.22 o 4 0 0 50.77 41.56 20.63 o 5 0 0 457.31 506.18 54.89 o 6 0 0 250.05 208.44 37.58 o 7 0 0 62.81 71.69 13.47 o 8 0 0 68.53 67.91 16.08 o 1 1 0 2212.94 2211.55 47.47 o 2 1 0 9084.20 8764.77 193.59 o 3 1 0 3954.78 4191.28 201.90 o 4 1 0 1112.23 1143.45 81.45 o 5 1 0 592.92 588.28 45.39 o 6 1 0 129.33 132.02 19.46 o 7 1 0 5.50 3.24 5.29 o 8 1 0 3.28 -0.39 4.74 o 0 2 0 13122.16 12862.60 820.42 o 1 2 0 22897.76 20067.84 240.00 o 2 2 0 1642.04 1463.00 51.52 o 3 2 0 2354.08 2278.73 92.26 o 4 2 0 2.36 -3.41 11.27 o 5 2 0 1.54 5.34 9.10 o 6 2 0 59.81 64.15 14.52 o 7 2 0 59.67 52.81 11.97 o 8 2 0 1.65 5.97 4.17 o 1 3 0 30.41 19.49 6.21 o 2 3 0 913.93 897.56 54.61 o 3 3 0 215.62 195.07 30.85 o 4 3 0 32.95 55.70 10.16 o 5 3 0 0.87 1.11 5.03 o 6 3 0 4.02 8.64 6.57 o 7 3 0 0.12 15.80 7.49 o 8 3 0 7.24 6.99 4.21 o 0 4 0 71.20 76.79 23.57 o 1 4 0 16110.78 14954.68 354.87 o 2 4 0 2221.64 2315.63 95.15 o 3 4 0 952.57 880.41 62.09 o 4 4 0 104.14 91.15 13.12 o 5 4 0 27.23 26.91 8.82 o 6 4 0 81.31 72.60 24.86 o 7 4 0 70.09 64.56 18.61 o 1 5 0 851.69 882.37 77.58 o 2 5 0 1844.82 1697.05 109.63 o 3 5 0 1609.94 1614.88 74.98 o 4 5 0 1427.13 1481.26 79.87 o 5 5 0 360.44 369.45 53.32 o 6 5 0 39.80 41.04 20.32 o 7 5 0 4.80 9.44 8.23 o 0 6 0 16511.98 17052.92 753.03 o 1 6 0 94.37 145.96 37.85 o 2 6 0 4296.30 5108.87 357.72 o 3 6 0 76.27 84.18 17.90 o 4 6 0 145.51 100.02 35.76 o 5 6 0 151.18 153.11 34.10 o 6 6 0 172.01 205.98 56.56 o 7 6 0 13.41 12.30 7.47 o 1 7 0 400.30 303.48 76.69 o 2 7 0 459.37 476.48 46.96 o 3 7 0 729.88 1032.15 153.05 o 4 7 0 234.75 326.15 45.46 o 5 7 0 158.73 209.84 27.71 o 6 7 0 135.72 152.19 35.01 o 0 8 0 50.32 29.39 30.86 o 1 8 0 1699.91 1417.75 372.19 o 2 8 0 253.58 249.51 41.69 o 3 8 0 397.68 685.79 94.89 o 4 8 0 1.20 -4.14 14.63 o 5 8 0 11.39 13.20 6.87 o 6 8 0 1.78 0.47 6.21 o 1 9 0 8.90 4.68 10.99 o 2 9 0 37.83 35.36 17.89 o 3 9 0 57.59 29.82 41.45 o 4 9 0 51.27 44.59 18.65 o 5 9 0 0.96 -1.44 7.27 o 1 10 0 748.00 798.96 461.73 o 2 10 0 94.31 91.85 25.67 o 3 10 0 119.47 148.19 27.85 o 4 10 0 0.20 6.03 6.63 o 2 11 0 467.49 332.44 233.73 o 3 11 0 114.79 104.94 15.08 o -8 1 1 0.03 1.28 3.44 o -7 1 1 137.37 147.43 19.41 o -6 1 1 26.49 43.84 15.08 o -5 1 1 1351.55 1512.96 75.53 o -4 1 1 1028.72 1048.36 68.62 o -3 1 1 3140.62 3214.96 119.85 o -2 1 1 54146.44 54553.11 903.54 o -1 1 1 981.36 1099.03 28.57 o 0 1 1 439.42 461.40 13.68 o 1 1 1 202.46 230.31 15.95 o 2 1 1 756.46 775.49 59.68 o 3 1 1 815.42 883.01 71.02 o 4 1 1 295.79 289.67 39.35 o 5 1 1 183.64 186.13 24.15 o 6 1 1 366.23 366.44 31.76 o 7 1 1 17.38 24.19 7.16 o 8 1 1 52.46 55.36 9.46 o -8 2 1 1.45 3.23 4.16 o -7 2 1 0.19 -0.90 4.79 o -6 2 1 6.80 9.94 18.10 o -5 2 1 854.80 818.59 39.08 o -4 2 1 5988.49 6101.66 229.44 o -3 2 1 3251.64 3069.56 96.77 o -2 2 1 16.47 16.08 8.27 o -1 2 1 1544.80 1368.63 43.33 o 0 2 1 965.91 958.72 31.24 o 1 2 1 1243.80 1180.06 64.60 o 2 2 1 1894.01 1801.58 52.75 o 3 2 1 3008.47 2895.76 110.98 o 4 2 1 1445.29 1568.07 53.99 o 5 2 1 611.09 647.81 45.98 o 6 2 1 53.02 48.86 12.99 o 7 2 1 2.51 -1.17 4.73 o 8 2 1 1.35 1.92 5.11 o -8 3 1 48.87 64.82 11.31 o -7 3 1 24.85 17.28 6.51 o -6 3 1 506.67 491.20 37.49 o -5 3 1 0.20 -2.75 6.84 o -4 3 1 2794.10 2979.97 170.17 o -3 3 1 6478.70 5942.91 164.15 o -2 3 1 497.81 496.20 36.41 o -1 3 1 24924.75 22653.63 398.27 o 0 3 1 602.62 558.11 33.68 o 1 3 1 12281.29 10496.47 302.04 o 2 3 1 8542.41 7916.30 228.33 o 3 3 1 258.19 238.84 32.68 o 4 3 1 120.25 99.69 14.27 o 5 3 1 825.00 801.87 42.53 o 6 3 1 5.91 2.53 6.16 o 7 3 1 344.43 340.81 41.82 o -8 4 1 1.38 6.92 7.37 o -7 4 1 3.93 0.00 7.12 o -6 4 1 48.97 53.55 19.50 o -5 4 1 369.55 339.67 27.53 o -4 4 1 1019.15 1017.78 57.53 o -3 4 1 2374.96 2549.11 134.51 o -2 4 1 1865.16 1883.05 67.72 o -1 4 1 1594.60 1559.00 68.54 o 0 4 1 870.62 907.64 56.62 o 1 4 1 21.96 20.41 13.43 o 2 4 1 4252.87 4268.15 154.74 o 3 4 1 1995.28 2069.90 109.83 o 4 4 1 1061.31 989.41 46.84 o 5 4 1 291.45 261.91 27.96 o 6 4 1 151.98 145.51 18.79 o 7 4 1 6.99 -3.20 7.99 o -7 5 1 58.16 71.22 19.69 o -6 5 1 4.91 12.26 8.83 o -5 5 1 428.93 387.01 43.64 o -4 5 1 800.77 801.32 55.58 o -3 5 1 1173.82 1036.65 101.13 o -2 5 1 4483.33 4418.81 177.94 o -1 5 1 637.29 597.69 54.14 o 0 5 1 5860.73 5998.51 323.99 o 1 5 1 439.02 529.35 60.04 o 2 5 1 552.45 486.56 59.94 o 3 5 1 469.86 452.53 40.96 o 4 5 1 268.71 267.69 35.44 o 5 5 1 125.27 139.53 32.95 o 6 5 1 140.99 136.30 30.36 o 7 5 1 6.73 10.38 8.16 o -7 6 1 0.35 -4.78 6.03 o -6 6 1 0.47 1.23 5.85 o -5 6 1 0.37 -0.61 13.13 o -4 6 1 7.79 9.19 12.98 o -3 6 1 21.83 17.30 19.85 o -2 6 1 2.63 3.53 15.27 o -1 6 1 75.12 46.96 23.09 o 0 6 1 16.15 22.90 16.48 o 1 6 1 3.53 0.81 12.25 o 2 6 1 369.59 402.10 64.05 o 3 6 1 9.79 13.37 15.47 o 4 6 1 13.70 22.39 11.98 o 5 6 1 31.14 31.36 16.73 o 6 6 1 37.81 33.89 14.23 o 7 6 1 0.07 -4.26 4.76 o -6 7 1 0.04 4.33 5.18 o -5 7 1 400.47 471.89 32.32 o -4 7 1 93.91 115.57 18.02 o -3 7 1 521.01 586.01 53.47 o -2 7 1 2141.26 2368.54 81.32 o -1 7 1 1.13 -1.53 9.25 o 0 7 1 3541.21 2924.56 670.25 o 1 7 1 284.26 171.78 68.62 o 2 7 1 299.73 348.00 55.69 o 3 7 1 115.92 102.23 53.45 o 4 7 1 275.90 267.79 41.75 o 5 7 1 29.62 17.64 10.28 o 6 7 1 130.84 155.04 32.27 o -6 8 1 2.23 2.74 7.33 o -5 8 1 121.79 145.90 31.83 o -4 8 1 432.07 573.15 53.46 o -3 8 1 802.01 980.48 116.47 o -2 8 1 704.46 823.55 53.90 o -1 8 1 316.71 269.97 52.71 o 0 8 1 562.11 589.29 66.55 o 1 8 1 337.48 253.25 77.38 o 2 8 1 896.91 1209.96 105.53 o 4 8 1 436.59 631.74 74.65 o 5 8 1 253.26 292.28 68.86 o 6 8 1 0.18 -0.96 5.33 o -5 9 1 1.70 4.61 9.75 o -4 9 1 291.18 276.18 41.76 o -3 9 1 368.16 453.39 44.68 o -2 9 1 69.48 41.33 19.37 o -1 9 1 1853.82 1872.38 913.74 o 0 9 1 119.33 -1.11 43.61 o 1 9 1 1872.80 2592.66 133.40 o 2 9 1 1243.08 1615.19 111.06 o 3 9 1 53.62 23.90 45.67 o 4 9 1 3.83 15.18 11.66 o 5 9 1 144.49 152.49 22.75 o -4 10 1 413.12 494.75 46.20 o -3 10 1 232.23 264.21 37.88 o -2 10 1 48.13 59.96 18.75 o -1 10 1 125.32 127.66 28.02 o 0 10 1 41.73 -10.67 33.04 o 1 10 1 1.23 -6.77 13.50 o 2 10 1 15.68 14.60 11.53 o 3 10 1 181.91 205.44 31.08 o 4 10 1 260.10 281.77 29.03 o -3 11 1 0.09 9.96 7.24 o -2 11 1 193.81 212.13 26.08 o 2 11 1 11.85 8.26 5.19 o -8 0 2 56.77 58.29 14.57 o -7 0 2 373.99 434.67 47.34 o -6 0 2 46.63 49.58 16.93 o -5 0 2 2251.99 2565.85 337.14 o -4 0 2 1982.47 2116.97 130.11 o -3 0 2 576.47 642.03 46.53 o -2 0 2 187.24 205.90 21.93 o -1 0 2 10215.57 10109.80 174.24 o 0 0 2 6291.16 6503.76 110.49 o 1 0 2 30682.79 30532.71 636.55 o 2 0 2 409.12 397.89 35.63 o 3 0 2 9254.31 9095.72 186.95 o 4 0 2 1015.87 1057.64 109.76 o 5 0 2 321.38 349.96 35.09 o 6 0 2 807.87 884.09 46.73 o 7 0 2 12.68 11.03 9.52 o 8 0 2 79.38 81.91 14.39 o -8 1 2 7.67 9.80 4.03 o -7 1 2 9.76 15.06 7.28 o -6 1 2 343.61 366.89 26.90 o -5 1 2 291.24 351.12 34.21 o -4 1 2 42.46 16.87 10.71 o -3 1 2 3801.13 3869.81 83.35 o -2 1 2 17434.66 17170.42 267.58 o -1 1 2 3387.35 3223.57 46.56 o 0 1 2 15.07 14.62 5.09 o 1 1 2 554.23 554.75 25.76 o 2 1 2 1317.20 1384.45 133.29 o 3 1 2 2537.25 2857.67 136.28 o 4 1 2 1334.89 1432.05 62.01 o 5 1 2 506.55 494.42 31.00 o 6 1 2 223.17 214.67 24.43 o 7 1 2 46.56 45.95 8.40 o -8 2 2 20.86 41.21 10.28 o -7 2 2 2.96 7.75 5.97 o -6 2 2 547.65 559.62 33.95 o -5 2 2 304.71 331.07 24.70 o -4 2 2 4049.92 4147.86 146.57 o -3 2 2 1118.36 1189.32 56.49 o -2 2 2 2699.63 2798.75 129.37 o -1 2 2 1252.20 1253.88 32.50 o 0 2 2 12645.66 11916.66 140.53 o 1 2 2 144.54 151.17 15.15 o 2 2 2 6124.64 6045.93 121.96 o 3 2 2 1540.95 1637.55 94.62 o 4 2 2 1497.85 1507.19 52.41 o 5 2 2 881.51 891.15 43.35 o 6 2 2 132.95 147.51 21.04 o 7 2 2 62.48 81.39 12.22 o -8 3 2 1.41 -1.04 7.38 o -7 3 2 0.04 4.24 8.73 o -6 3 2 67.80 60.14 13.46 o -5 3 2 11.67 4.30 6.00 o -4 3 2 513.41 579.59 67.48 o -3 3 2 12.91 26.45 9.70 o -2 3 2 557.32 626.76 39.64 o -1 3 2 1.10 5.72 6.75 o 0 3 2 918.75 845.76 48.06 o 1 3 2 0.75 7.78 9.95 o 2 3 2 73.85 68.54 19.59 o 3 3 2 83.60 64.99 19.26 o 4 3 2 0.00 4.14 8.64 o 5 3 2 2.41 -1.18 5.63 o 6 3 2 6.68 5.57 5.85 o 7 3 2 3.37 4.38 12.14 o -8 4 2 26.04 26.90 10.92 o -7 4 2 0.40 1.77 7.75 o -6 4 2 364.92 369.97 50.16 o -5 4 2 86.47 63.45 15.92 o -4 4 2 1749.31 1824.96 61.47 o -3 4 2 526.53 551.01 42.47 o -2 4 2 4.63 -0.59 7.64 o -1 4 2 516.62 512.65 40.07 o 0 4 2 8951.62 9093.07 210.99 o 1 4 2 35.03 38.09 13.83 o 2 4 2 6737.78 6262.22 210.62 o 3 4 2 883.34 864.84 42.37 o 4 4 2 637.80 589.54 38.43 o 5 4 2 800.99 759.90 51.03 o 6 4 2 20.71 20.93 7.49 o 7 4 2 52.66 61.18 16.25 o -8 5 2 5.55 0.82 4.39 o -7 5 2 0.74 1.04 7.51 o -6 5 2 33.27 34.89 11.54 o -5 5 2 215.84 198.82 31.05 o -4 5 2 600.45 593.32 48.04 o -3 5 2 2733.43 2303.24 175.32 o -2 5 2 3754.14 3999.06 173.65 o -1 5 2 2676.69 2712.97 94.18 o 0 5 2 501.09 577.45 52.22 o 1 5 2 341.87 356.20 47.87 o 2 5 2 376.11 310.21 48.19 o 3 5 2 971.28 909.91 43.75 o 4 5 2 1532.77 1501.32 89.36 o 5 5 2 282.24 250.59 26.40 o 6 5 2 50.67 49.42 18.17 o 7 5 2 5.20 12.84 8.05 o -7 6 2 157.56 176.97 27.28 o -6 6 2 8.15 4.12 6.24 o -5 6 2 700.19 697.00 48.27 o -4 6 2 18.03 31.09 12.17 o -3 6 2 118.11 113.78 22.44 o -2 6 2 2416.31 2391.82 88.33 o -1 6 2 3854.56 3977.39 275.20 o 0 6 2 1117.73 1175.15 106.19 o 1 6 2 7098.14 7999.07 334.44 o 2 6 2 2.65 10.08 12.99 o 3 6 2 2369.47 2536.24 98.23 o 4 6 2 182.04 198.68 24.09 o 5 6 2 39.66 49.91 20.18 o 6 6 2 176.74 182.08 29.19 o -7 7 2 2.13 3.57 5.54 o -6 7 2 51.57 46.80 10.50 o -5 7 2 134.61 143.41 23.31 o -4 7 2 399.18 454.47 46.40 o -3 7 2 759.50 826.32 64.10 o -2 7 2 2409.43 2515.63 97.86 o -1 7 2 156.03 130.83 20.43 o 0 7 2 0.83 0.56 7.58 o 1 7 2 176.17 188.84 50.46 o 2 7 2 302.69 383.18 79.12 o 3 7 2 776.37 889.21 74.15 o 4 7 2 59.58 73.54 22.07 o 5 7 2 119.14 153.05 29.01 o 6 7 2 82.90 88.25 20.22 o -6 8 2 36.53 53.98 16.61 o -5 8 2 34.89 31.15 12.96 o -4 8 2 65.51 73.49 19.28 o -3 8 2 119.35 157.09 28.46 o -2 8 2 30.79 47.84 20.49 o -1 8 2 274.87 259.29 36.59 o 0 8 2 1925.57 2023.30 163.52 o 1 8 2 12.22 -5.21 12.87 o 4 8 2 329.42 334.43 39.16 o 5 8 2 10.71 16.76 13.13 o -5 9 2 0.01 0.00 8.61 o -4 9 2 30.13 49.01 16.33 o -3 9 2 1.32 9.53 11.94 o -2 9 2 295.24 224.14 107.63 o -1 9 2 11.86 19.31 20.43 o 0 9 2 89.19 115.38 27.66 o 1 9 2 8.53 26.80 15.34 o 2 9 2 4.83 16.68 16.16 o 3 9 2 114.82 89.77 56.42 o 4 9 2 0.85 1.53 7.42 o 5 9 2 3.45 4.07 6.04 o -5 10 2 8.54 3.04 6.13 o -4 10 2 92.16 107.44 22.86 o -3 10 2 29.07 28.99 12.26 o -2 10 2 14.48 2.99 14.40 o -1 10 2 232.48 254.76 36.94 o 2 10 2 246.90 290.42 36.51 o 3 10 2 55.18 58.08 16.21 o 4 10 2 25.18 26.11 8.22 o -3 11 2 339.66 370.06 32.42 o -8 1 3 34.94 43.07 9.68 o -7 1 3 180.26 181.65 17.55 o -6 1 3 9.66 10.70 10.60 o -5 1 3 221.53 257.29 28.60 o -4 1 3 1730.71 1778.87 67.18 o -3 1 3 936.02 903.08 41.59 o -2 1 3 2280.48 2298.62 52.37 o -1 1 3 18880.47 18646.68 180.74 o 0 1 3 312.21 294.32 14.67 o 1 1 3 22949.62 22629.76 167.98 o 2 1 3 1051.44 1026.22 45.25 o 3 1 3 4180.61 4275.88 120.32 o 4 1 3 964.28 1068.67 66.63 o 5 1 3 4.62 -4.38 10.27 o 6 1 3 14.20 17.06 6.69 o 7 1 3 75.17 66.60 12.03 o -8 2 3 0.11 2.85 7.50 o -7 2 3 18.99 15.86 13.61 o -6 2 3 106.38 100.62 18.80 o -5 2 3 377.25 382.69 41.68 o -4 2 3 5534.41 5562.76 200.93 o -3 2 3 3771.54 3687.79 145.61 o -2 2 3 3558.66 3318.82 110.67 o -1 2 3 3141.38 3086.18 68.52 o 0 2 3 451.47 366.72 29.76 o 1 2 3 324.85 315.41 23.67 o 2 2 3 1349.67 1377.13 122.84 o 3 2 3 1653.36 1804.87 103.33 o 4 2 3 1683.66 1654.36 56.98 o 5 2 3 726.39 689.43 47.06 o 6 2 3 11.91 -0.26 5.40 o 7 2 3 13.71 19.62 6.72 o -8 3 3 28.03 31.28 12.72 o -7 3 3 40.85 49.67 17.83 o -6 3 3 1455.79 1257.57 94.50 o -5 3 3 416.28 429.95 38.83 o -4 3 3 335.56 391.88 38.00 o -3 3 3 656.29 614.11 43.37 o -2 3 3 6283.56 5647.97 165.13 o -1 3 3 22.79 25.59 7.82 o 0 3 3 32605.40 28264.32 1259.76 o 1 3 3 26.51 31.02 9.16 o 2 3 3 11987.50 11563.55 407.77 o 3 3 3 136.31 111.20 14.55 o 4 3 3 754.16 807.83 52.97 o 5 3 3 133.27 153.41 22.62 o 6 3 3 105.34 74.99 14.59 o 7 3 3 5.33 14.93 4.43 o -8 4 3 16.76 15.03 9.32 o -7 4 3 0.88 2.89 9.45 o -6 4 3 162.01 164.29 34.78 o -5 4 3 496.78 510.29 29.39 o -4 4 3 589.68 531.02 48.44 o -3 4 3 2309.84 2343.26 113.01 o -2 4 3 549.55 503.64 47.23 o -1 4 3 1492.82 1417.14 73.51 o 0 4 3 2446.19 2479.20 155.49 o 1 4 3 1.47 -0.55 9.94 o 2 4 3 1421.51 1469.91 104.06 o 3 4 3 855.23 873.53 44.29 o 4 4 3 678.42 647.74 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