#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219904.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_2219904_Fobs loop_ _publ_author_name 'Gagnon, Eric' 'Lalibert\'e, Dominic' _publ_section_title ; 2,7-Dibromo-9-octyl-9H-carbazole ; _journal_coeditor_code IS2343 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2147 _journal_volume 64 _journal_year 2008 _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 95.945 _cell_angle_gamma 90.000 _cell_length_a 20.7256 _cell_length_b 4.6578 _cell_length_c 19.7236 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8305 _[local]_cod_data_source_file is2343Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GAGE10 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 215.52 _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 4789.95 4561.88 132.39 o 3 0 0 547.03 598.92 15.77 o 4 0 0 3399.60 3237.13 84.98 o 5 0 0 8040.33 7737.11 339.31 o 6 0 0 14683.76 16040.59 467.45 o 7 0 0 7.72 14.94 1.95 o 8 0 0 7180.38 7438.55 217.19 o 9 0 0 28648.67 28334.95 839.61 o 10 0 0 7424.07 8019.38 234.43 o 11 0 0 535.51 671.60 25.56 o 12 0 0 3954.28 3839.00 141.40 o 13 0 0 456.24 422.78 10.55 o 14 0 0 5171.31 4943.18 101.45 o 15 0 0 4188.14 4011.72 89.13 o 16 0 0 217.67 214.09 6.04 o 17 0 0 1028.84 989.99 23.84 o 18 0 0 2814.48 2728.45 82.25 o 19 0 0 11.50 9.33 1.87 o 20 0 0 710.43 724.49 21.17 o 21 0 0 354.65 376.56 11.48 o 22 0 0 259.39 310.99 9.73 o 23 0 0 693.38 634.69 18.66 o 24 0 0 440.68 423.03 12.57 o 1 1 0 17607.63 18339.21 350.88 o 2 1 0 154.17 166.37 3.39 o 3 1 0 26668.63 29341.07 697.95 o 4 1 0 8802.68 9299.39 172.17 o 5 1 0 857.89 967.09 18.06 o 6 1 0 5410.53 5742.41 109.79 o 7 1 0 322.68 315.21 6.63 o 8 1 0 2165.05 2247.55 47.35 o 9 1 0 231.08 257.70 5.91 o 10 1 0 44.25 76.33 2.27 o 11 1 0 2016.13 2111.66 44.38 o 12 1 0 1596.42 1556.56 25.77 o 13 1 0 34.12 45.52 1.89 o 14 1 0 21.72 20.98 0.97 o 15 1 0 1191.89 1130.82 17.10 o 16 1 0 276.24 286.72 5.55 o 17 1 0 85.11 87.68 2.44 o 18 1 0 34.72 41.73 2.12 o 19 1 0 81.84 74.88 2.85 o 20 1 0 186.77 170.51 4.34 o 21 1 0 184.71 206.44 5.13 o 22 1 0 51.11 55.16 2.26 o 23 1 0 4.52 6.79 1.14 o 24 1 0 196.02 190.43 5.18 o 0 2 0 13077.93 13342.12 359.62 o 1 2 0 1410.56 1400.34 27.15 o 2 2 0 506.00 531.13 9.97 o 3 2 0 1221.97 1159.10 22.32 o 4 2 0 8.73 28.50 3.68 o 5 2 0 3077.63 3307.62 68.31 o 6 2 0 1392.83 1300.56 26.43 o 7 2 0 212.25 282.41 6.15 o 8 2 0 154.33 141.72 4.27 o 9 2 0 3858.51 3509.33 66.72 o 10 2 0 2801.15 2663.52 41.63 o 11 2 0 11.64 11.36 0.91 o 12 2 0 128.45 124.13 2.63 o 13 2 0 177.58 175.43 3.52 o 14 2 0 91.77 89.00 2.32 o 15 2 0 133.95 135.12 2.92 o 16 2 0 65.26 73.25 2.45 o 17 2 0 519.06 536.62 11.33 o 18 2 0 901.08 930.33 17.96 o 19 2 0 1.03 3.12 1.05 o 20 2 0 90.99 84.82 2.62 o 21 2 0 26.97 29.31 1.51 o 22 2 0 69.54 61.88 2.27 o 23 2 0 4.51 3.16 1.48 o 1 3 0 712.26 672.97 9.59 o 2 3 0 1100.26 1045.20 15.41 o 3 3 0 3784.46 3492.83 48.22 o 4 3 0 9.41 9.96 0.79 o 5 3 0 2.19 3.90 0.91 o 6 3 0 4561.21 4284.20 60.23 o 7 3 0 620.61 576.32 9.11 o 8 3 0 2477.57 2466.79 42.10 o 9 3 0 73.93 71.87 1.93 o 10 3 0 609.21 591.51 9.36 o 11 3 0 195.36 206.64 4.03 o 12 3 0 1201.70 1202.98 23.80 o 13 3 0 30.48 32.91 1.69 o 14 3 0 64.99 63.18 2.27 o 15 3 0 614.86 639.55 12.47 o 16 3 0 58.28 65.59 2.36 o 17 3 0 100.22 118.96 3.30 o 18 3 0 7.27 4.01 1.05 o 19 3 0 27.32 32.12 1.42 o 20 3 0 5.30 2.92 1.16 o 0 4 0 44.53 32.17 2.30 o 1 4 0 984.02 947.61 17.70 o 2 4 0 341.67 354.19 7.23 o 3 4 0 23.94 25.00 1.50 o 4 4 0 134.48 128.73 3.49 o 5 4 0 62.42 60.34 2.13 o 6 4 0 15.83 20.12 1.32 o 7 4 0 1020.39 1032.43 19.19 o 8 4 0 107.56 111.40 3.06 o 9 4 0 53.24 61.05 2.28 o 10 4 0 158.36 167.15 4.17 o 11 4 0 79.59 85.64 3.83 o 12 4 0 3.35 4.75 1.29 o 13 4 0 4.55 7.30 1.23 o 14 4 0 4.74 5.03 1.11 o 15 4 0 5.75 6.17 1.05 o 16 4 0 106.55 118.61 5.78 o 17 4 0 56.95 70.04 3.48 o 1 5 0 159.70 148.85 3.47 o 2 5 0 128.52 130.31 3.19 o 3 5 0 362.29 386.44 7.62 o 4 5 0 239.18 241.60 5.30 o 5 5 0 44.93 41.67 1.73 o 6 5 0 22.89 24.13 1.57 o 7 5 0 7.60 7.17 1.26 o 8 5 0 6.41 7.28 1.26 o 9 5 0 39.77 33.25 1.69 o 10 5 0 4.29 1.20 1.30 o 11 5 0 93.89 96.79 5.52 o -24 1 1 25.88 27.57 1.61 o -23 1 1 6.07 3.81 1.10 o -22 1 1 226.89 243.42 5.79 o -21 1 1 394.85 405.43 8.65 o -20 1 1 37.56 29.03 1.55 o -19 1 1 2626.57 2733.14 50.56 o -18 1 1 820.34 865.96 16.52 o -17 1 1 551.48 521.64 9.09 o -16 1 1 106.37 111.92 2.84 o -15 1 1 1484.81 1414.97 21.86 o -14 1 1 76.21 63.22 1.52 o -13 1 1 6414.70 6033.20 87.32 o -12 1 1 3868.69 3850.54 69.44 o -11 1 1 30.21 41.08 2.14 o -10 1 1 7184.22 7136.05 148.82 o -9 1 1 8999.74 8842.83 176.16 o -8 1 1 8.83 8.28 0.76 o -7 1 1 703.83 813.65 15.80 o -6 1 1 24442.81 25946.37 517.79 o -5 1 1 5377.04 5993.67 111.51 o -4 1 1 37678.49 42128.26 1218.69 o -2 1 1 5449.74 6117.16 114.46 o -1 1 1 22131.79 24093.60 502.56 o 0 1 1 10457.27 11001.68 210.76 o 1 1 1 6378.58 6169.39 114.10 o 2 1 1 24152.29 26461.85 589.02 o 3 1 1 3243.08 3276.46 60.89 o 4 1 1 2406.19 2515.21 46.77 o 5 1 1 12233.02 12717.03 248.63 o 6 1 1 6962.62 7112.81 154.39 o 7 1 1 970.04 1098.28 23.18 o 8 1 1 12047.42 12686.69 287.92 o 9 1 1 14827.53 15605.20 377.98 o 10 1 1 95.96 121.12 3.16 o 11 1 1 104.44 124.60 3.44 o 12 1 1 276.79 255.38 4.42 o 13 1 1 122.67 119.35 2.44 o 14 1 1 4608.53 4314.75 65.93 o 15 1 1 851.08 824.50 14.40 o 16 1 1 32.29 30.99 1.45 o 17 1 1 2086.01 2083.30 42.87 o 18 1 1 2804.35 2900.63 59.38 o 19 1 1 2.60 0.80 1.26 o 20 1 1 67.14 71.25 2.72 o 21 1 1 488.66 500.15 10.91 o 22 1 1 4.67 1.63 1.15 o 23 1 1 440.44 428.57 11.27 o 24 1 1 158.63 168.01 5.59 o -23 2 1 0.17 2.41 1.27 o -22 2 1 30.81 27.89 1.57 o -21 2 1 361.68 356.48 7.92 o -20 2 1 147.55 137.13 3.39 o -19 2 1 320.04 342.41 6.85 o -18 2 1 41.67 50.68 1.96 o -17 2 1 18.11 24.36 1.74 o -16 2 1 1742.64 1761.53 33.39 o -15 2 1 1348.50 1286.24 22.55 o -14 2 1 149.95 159.49 3.11 o -13 2 1 7.26 8.89 1.02 o -12 2 1 1957.53 1860.80 27.92 o -11 2 1 19.64 29.39 1.10 o -10 2 1 205.91 263.65 5.80 o -9 2 1 11.28 7.55 1.02 o -8 2 1 24.30 50.08 2.09 o -7 2 1 13545.17 14079.71 286.62 o -6 2 1 7743.52 7749.57 150.43 o -5 2 1 437.62 424.69 8.23 o -4 2 1 2.43 6.95 0.66 o -3 2 1 7080.47 7281.61 129.64 o -2 2 1 115.20 133.73 2.83 o -1 2 1 8022.75 8095.34 162.81 o 0 2 1 73.00 93.32 2.05 o 1 2 1 2656.08 2660.83 59.52 o 2 2 1 8097.67 8271.77 151.66 o 3 2 1 10119.88 10506.81 191.97 o 4 2 1 12.66 9.40 1.30 o 5 2 1 131.92 149.36 3.32 o 6 2 1 2842.34 2725.45 55.30 o 7 2 1 58.47 90.12 2.43 o 8 2 1 4266.01 4301.89 100.40 o 9 2 1 731.31 751.33 14.27 o 10 2 1 2876.78 2699.12 44.14 o 11 2 1 5161.49 4738.24 71.59 o 12 2 1 1017.33 1009.20 15.76 o 13 2 1 29.56 30.44 2.18 o 14 2 1 78.89 79.91 2.29 o 15 2 1 1184.41 1188.73 21.02 o 16 2 1 47.64 47.19 2.07 o 17 2 1 775.88 789.14 15.34 o 18 2 1 62.30 66.30 2.51 o 19 2 1 19.32 22.21 1.57 o 20 2 1 687.89 678.94 14.45 o 21 2 1 143.27 152.02 4.04 o 22 2 1 14.10 14.33 1.28 o -21 3 1 1.42 1.61 1.95 o -20 3 1 95.64 112.61 3.38 o -19 3 1 58.21 48.24 1.92 o -18 3 1 51.62 64.92 2.23 o -17 3 1 133.15 150.93 3.90 o -16 3 1 19.04 26.15 1.57 o -15 3 1 18.51 19.73 1.45 o -14 3 1 49.75 48.43 1.97 o -13 3 1 17.18 14.72 1.41 o -12 3 1 1.75 3.97 1.21 o -11 3 1 49.88 58.14 3.87 o -10 3 1 20.92 21.74 1.26 o -9 3 1 1816.70 1782.28 29.96 o -8 3 1 876.09 871.56 13.37 o -7 3 1 253.21 255.25 4.00 o -6 3 1 37.52 48.45 1.34 o -5 3 1 5.12 13.71 1.19 o -4 3 1 60.64 52.58 1.31 o -3 3 1 1042.46 1008.21 13.94 o -2 3 1 2307.61 2166.96 29.29 o -1 3 1 630.22 590.41 8.67 o 0 3 1 25.42 8.62 0.66 o 1 3 1 50.27 54.28 1.54 o 2 3 1 1029.37 943.20 13.69 o 3 3 1 299.55 348.24 6.78 o 4 3 1 4.28 3.05 0.65 o 5 3 1 275.64 271.82 4.25 o 6 3 1 789.56 764.15 11.37 o 7 3 1 1274.57 1196.45 17.02 o 8 3 1 551.86 531.94 8.43 o 9 3 1 8.31 10.30 0.92 o 10 3 1 191.14 168.80 3.51 o 11 3 1 574.38 560.68 9.64 o 12 3 1 9.08 7.90 1.79 o 13 3 1 37.67 43.60 1.88 o 14 3 1 66.47 69.74 2.31 o 15 3 1 179.08 172.53 4.13 o 16 3 1 144.10 166.96 4.49 o 17 3 1 46.79 47.29 1.95 o 18 3 1 109.52 95.68 2.73 o 19 3 1 128.61 130.62 3.93 o 20 3 1 1.34 0.02 1.59 o -17 4 1 13.13 17.41 1.68 o -16 4 1 87.91 80.72 2.75 o -15 4 1 189.58 188.56 4.48 o -14 4 1 0.10 0.10 0.98 o -13 4 1 45.11 51.81 2.26 o -12 4 1 415.45 441.48 10.32 o -11 4 1 6.45 4.76 1.21 o -10 4 1 10.90 10.42 1.31 o -9 4 1 5.64 5.91 1.21 o -8 4 1 319.24 341.62 7.35 o -7 4 1 323.05 326.30 7.04 o -6 4 1 1082.74 1089.65 18.91 o -5 4 1 156.57 160.42 3.75 o -4 4 1 200.47 213.75 4.59 o -3 4 1 991.26 1006.89 18.13 o -2 4 1 49.36 57.69 2.14 o -1 4 1 268.11 276.56 5.82 o 0 4 1 53.62 49.98 1.91 o 1 4 1 69.67 65.04 2.15 o 2 4 1 2002.93 2098.79 40.41 o 3 4 1 597.08 616.45 13.23 o 4 4 1 102.83 114.15 3.27 o 5 4 1 39.03 41.53 1.72 o 6 4 1 1005.44 1000.63 19.02 o 7 4 1 316.12 310.87 7.08 o 8 4 1 11.97 17.40 1.45 o 9 4 1 286.25 282.37 6.18 o 10 4 1 36.88 34.75 1.75 o 11 4 1 1282.95 1305.34 27.76 o 12 4 1 172.07 175.37 4.86 o 13 4 1 0.72 0.22 1.09 o 14 4 1 17.99 13.65 1.28 o 15 4 1 231.25 209.15 4.94 o 16 4 1 15.10 12.71 1.29 o 17 4 1 45.66 51.87 4.19 o -11 5 1 98.69 98.81 7.81 o -10 5 1 11.51 11.29 1.43 o -9 5 1 5.99 6.13 1.20 o -8 5 1 23.19 22.25 1.52 o -7 5 1 99.62 104.54 3.01 o -6 5 1 7.59 6.49 1.21 o -5 5 1 48.77 45.08 1.78 o -4 5 1 0.54 0.17 1.03 o -3 5 1 79.40 74.19 2.39 o -2 5 1 321.75 329.04 9.10 o -1 5 1 7.37 6.86 1.22 o 0 5 1 0.59 0.27 1.07 o 1 5 1 10.82 9.17 1.17 o 2 5 1 87.12 94.25 2.58 o 3 5 1 532.22 539.46 10.91 o 4 5 1 104.41 104.14 2.71 o 5 5 1 138.49 136.11 3.62 o 6 5 1 19.56 18.84 1.47 o 7 5 1 113.86 121.60 3.75 o 8 5 1 28.35 27.80 1.59 o 9 5 1 72.46 67.14 2.42 o 10 5 1 10.30 14.92 1.52 o 11 5 1 2.85 5.52 3.22 o -24 0 2 6.74 6.80 1.23 o -23 0 2 282.62 324.55 8.98 o -22 0 2 1301.59 1357.64 34.96 o -21 0 2 129.28 119.66 4.76 o -20 0 2 0.79 1.80 1.60 o -19 0 2 1458.07 1464.54 41.15 o -18 0 2 5849.93 6026.19 150.82 o -17 0 2 687.58 726.76 18.44 o -16 0 2 690.46 702.13 15.05 o -15 0 2 167.85 142.07 3.69 o -14 0 2 2085.57 2106.55 41.69 o -13 0 2 8780.10 8292.51 255.36 o -12 0 2 1390.38 1421.18 52.79 o -11 0 2 175.65 182.91 6.11 o -10 0 2 10861.12 11039.49 366.57 o -9 0 2 17347.66 17902.31 522.56 o -8 0 2 4790.04 5086.42 120.08 o -7 0 2 2450.79 2581.29 75.88 o -6 0 2 4563.26 4740.46 124.21 o -5 0 2 18332.26 21239.75 558.08 o -3 0 2 11111.38 11459.62 370.92 o -2 0 2 2332.54 2490.23 62.42 o -1 0 2 3089.29 2771.16 76.77 o 0 0 2 963.50 959.78 29.35 o 2 0 2 588.19 611.78 24.77 o 3 0 2 100.06 108.51 5.17 o 4 0 2 11225.90 11789.38 382.99 o 5 0 2 28268.59 30871.58 1961.59 o 6 0 2 3679.56 3778.99 141.61 o 7 0 2 20.11 25.47 1.86 o 8 0 2 10956.29 11681.88 374.99 o 9 0 2 7431.61 7497.21 390.40 o 10 0 2 2790.59 2784.71 89.72 o 11 0 2 3981.77 4155.82 133.46 o 12 0 2 1477.36 1521.72 66.80 o 13 0 2 1553.63 1477.91 37.56 o 14 0 2 6556.00 5910.33 164.06 o 15 0 2 253.50 249.23 7.45 o 16 0 2 26.08 30.25 1.91 o 17 0 2 3215.05 3168.28 79.98 o 18 0 2 2562.88 2706.56 74.39 o 19 0 2 199.86 200.95 12.51 o 20 0 2 1528.70 1565.60 57.00 o 21 0 2 713.92 763.10 24.91 o 22 0 2 3.45 6.41 2.52 o 23 0 2 912.87 913.17 29.11 o 24 0 2 1068.95 1039.22 40.50 o -24 1 2 39.16 33.32 1.55 o -23 1 2 13.89 8.37 1.18 o -22 1 2 88.24 90.22 2.85 o -21 1 2 125.06 124.39 3.20 o -20 1 2 283.01 308.21 6.22 o -19 1 2 1212.50 1201.02 20.90 o -18 1 2 75.18 78.33 2.35 o -17 1 2 52.16 55.87 1.73 o -16 1 2 311.23 311.75 5.24 o -15 1 2 145.32 136.32 2.66 o -14 1 2 66.40 65.06 1.59 o -13 1 2 66.29 66.02 1.85 o -12 1 2 300.20 267.08 4.63 o -11 1 2 676.28 707.16 15.10 o -10 1 2 3845.24 4090.45 78.08 o -9 1 2 3207.39 3648.95 69.73 o -8 1 2 8504.74 9657.03 180.69 o -7 1 2 7221.12 7673.97 139.82 o -6 1 2 3.48 7.59 0.60 o -5 1 2 19059.50 20599.37 388.63 o -4 1 2 2636.52 2987.36 53.27 o -3 1 2 5504.18 5452.58 96.79 o -2 1 2 141.75 150.11 2.88 o -1 1 2 4874.34 5154.23 98.11 o 0 1 2 200.20 278.36 5.52 o 1 1 2 323.23 398.25 7.45 o 2 1 2 1756.59 1752.11 40.74 o 3 1 2 603.29 601.43 12.31 o 4 1 2 1255.28 1228.80 25.04 o 5 1 2 401.28 435.83 8.99 o 6 1 2 121.43 108.01 3.04 o 7 1 2 1749.16 1856.12 44.77 o 8 1 2 2000.28 2008.13 48.39 o 9 1 2 491.62 539.86 14.51 o 10 1 2 0.58 1.07 0.90 o 11 1 2 36.97 26.52 2.07 o 12 1 2 1132.33 1104.69 21.00 o 13 1 2 254.92 234.35 4.22 o 14 1 2 222.26 246.44 4.86 o 15 1 2 257.67 256.47 5.26 o 16 1 2 638.76 619.10 11.46 o 17 1 2 566.98 599.23 13.74 o 18 1 2 215.37 227.37 6.66 o 19 1 2 175.36 199.78 5.17 o 20 1 2 625.04 675.68 14.53 o 21 1 2 405.30 420.73 9.35 o 22 1 2 26.17 29.35 1.79 o 23 1 2 58.46 53.67 2.35 o 24 1 2 5.48 12.29 2.60 o -23 2 2 4.26 1.17 1.16 o -22 2 2 155.15 164.20 4.56 o -21 2 2 195.76 196.59 5.68 o -20 2 2 201.88 218.37 5.02 o -19 2 2 357.50 373.73 7.72 o -18 2 2 518.16 497.96 10.07 o -17 2 2 32.09 25.89 1.59 o -16 2 2 96.68 97.31 3.01 o -15 2 2 452.10 400.86 6.78 o -14 2 2 81.64 72.21 1.81 o -13 2 2 1361.16 1262.97 17.27 o -12 2 2 419.36 395.75 5.77 o -11 2 2 129.14 113.98 2.14 o -10 2 2 3531.16 3175.02 43.51 o -9 2 2 14170.32 13889.38 325.49 o -8 2 2 3859.11 4265.44 89.89 o -7 2 2 746.15 732.09 16.52 o -6 2 2 1619.32 1855.91 35.96 o -5 2 2 3186.23 3456.26 66.64 o -4 2 2 4754.35 4772.05 88.55 o -3 2 2 1171.71 1127.73 20.33 o -2 2 2 1367.35 1365.18 25.49 o -1 2 2 9101.90 9325.17 189.86 o 0 2 2 6659.92 6866.66 139.03 o 1 2 2 185.50 202.64 4.62 o 2 2 2 28.21 37.93 1.25 o 3 2 2 53.16 67.70 2.32 o 4 2 2 2903.09 2983.20 57.05 o 5 2 2 8972.72 9589.16 191.00 o 6 2 2 2836.97 2842.34 60.44 o 7 2 2 755.99 740.89 16.25 o 8 2 2 3554.05 3506.04 87.98 o 9 2 2 2078.30 1877.39 30.64 o 10 2 2 190.16 203.43 3.68 o 11 2 2 208.45 216.70 4.22 o 12 2 2 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