#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180989 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/69/2206946.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_2206946_Fobs loop_ _publ_author_name 'Sikorski, Artur' 'Krzymi\'nski, Karol' 'Konitz, Antoni' 'B\/la\.zejowski, Jerzy' _publ_section_title ; 2,6-Dibromophenyl acridine-9-carboxylate ; _journal_coeditor_code ER6021 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3112 _journal_page_last o3114 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.220 _cell_angle_beta 77.230 _cell_angle_gamma 61.850 _cell_length_a 9.3850 _cell_length_b 9.8400 _cell_length_c 11.2460 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file er6021Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' as14 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.90 _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' 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 5048.62 5188.39 279.73 o 2 0 0 12478.23 12812.55 542.00 o 3 0 0 5320.75 5330.09 198.19 o 4 0 0 235.02 247.48 13.00 o 5 0 0 993.08 1056.64 20.08 o 6 0 0 35.93 40.88 20.15 o 7 0 0 33.11 45.46 21.98 o 8 0 0 9.88 22.92 25.09 o 9 0 0 29.45 28.56 29.70 o -9 1 0 2.73 -38.75 38.75 o -8 1 0 251.14 248.46 10.71 o -7 1 0 419.83 428.33 12.69 o -6 1 0 318.52 311.22 8.67 o -5 1 0 2845.74 2789.96 63.13 o -4 1 0 60.46 30.33 13.50 o -3 1 0 2759.91 2573.86 111.30 o -2 1 0 3505.27 3479.88 88.62 o -1 1 0 3408.55 3361.08 88.95 o 0 1 0 1053.25 1130.38 6.70 o 1 1 0 466.85 477.26 9.57 o 2 1 0 1501.09 1598.71 54.33 o 3 1 0 61.18 58.18 2.15 o 4 1 0 21.30 19.51 13.79 o 5 1 0 1062.03 1045.08 32.40 o 6 1 0 71.18 79.19 4.26 o 7 1 0 12.86 -15.01 34.53 o 8 1 0 30.40 -14.53 22.28 o 9 1 0 7.94 4.69 26.74 o 10 1 0 186.16 199.59 9.10 o -8 2 0 120.17 106.07 10.69 o -7 2 0 226.02 227.85 7.46 o -6 2 0 0.14 -0.21 22.79 o -5 2 0 36.21 48.37 17.55 o -4 2 0 13.33 -5.80 14.37 o -3 2 0 76.01 106.67 5.01 o -2 2 0 25.92 21.29 8.79 o -1 2 0 24.11 19.93 8.57 o 0 2 0 2130.93 2166.32 24.45 o 1 2 0 49.36 56.15 1.46 o 2 2 0 5937.06 5982.43 170.31 o 3 2 0 9172.99 9591.49 534.24 o 4 2 0 4.14 17.69 8.62 o 5 2 0 4706.17 4790.82 224.53 o 6 2 0 1315.68 1289.23 35.77 o 7 2 0 498.17 527.48 26.23 o 8 2 0 1307.82 1336.02 66.44 o 9 2 0 4.34 -24.30 24.30 o 10 2 0 36.07 -2.69 28.94 o -8 3 0 87.84 99.07 12.40 o -7 3 0 62.97 42.04 28.56 o -6 3 0 250.48 255.57 7.11 o -5 3 0 851.25 889.68 60.40 o -4 3 0 153.37 163.82 9.89 o -3 3 0 2898.29 2831.42 51.81 o -2 3 0 3721.96 3994.45 54.55 o -1 3 0 368.07 348.33 8.83 o 0 3 0 8555.50 8639.41 49.27 o 1 3 0 3043.10 3102.40 36.70 o 2 3 0 2167.00 2160.97 58.99 o 3 3 0 5842.00 5964.05 149.99 o 4 3 0 13.88 8.42 9.30 o 5 3 0 8.22 8.07 11.45 o 6 3 0 196.89 221.55 13.80 o 7 3 0 21.90 -5.60 16.78 o 8 3 0 116.96 111.88 9.58 o 9 3 0 38.04 48.90 23.21 o 10 3 0 105.54 121.40 27.43 o -7 4 0 39.33 1.40 30.78 o -6 4 0 8.74 10.34 26.35 o -5 4 0 474.53 473.64 12.49 o -4 4 0 333.37 360.53 9.89 o -3 4 0 17.72 -5.53 16.31 o -2 4 0 897.65 895.62 33.86 o -1 4 0 148.07 168.28 4.15 o 0 4 0 118.24 140.35 7.40 o 1 4 0 1771.70 1908.05 17.73 o 2 4 0 398.81 469.48 11.68 o 3 4 0 3570.15 3716.58 132.40 o 4 4 0 15.20 17.19 11.03 o 5 4 0 3280.24 3299.14 133.49 o 6 4 0 179.34 168.26 4.60 o 7 4 0 1238.87 1175.88 45.47 o 8 4 0 1382.76 1439.12 74.08 o 9 4 0 177.07 152.74 6.63 o 10 4 0 325.26 328.83 7.96 o -6 5 0 33.38 28.68 29.55 o -5 5 0 16.56 18.44 25.69 o -4 5 0 13.94 -22.98 22.98 o -3 5 0 189.96 184.79 9.71 o -2 5 0 676.66 657.17 17.68 o -1 5 0 4.22 8.27 14.78 o 0 5 0 3431.89 3387.06 27.67 o 1 5 0 912.72 868.75 16.67 o 2 5 0 6456.66 6687.47 89.40 o 3 5 0 3341.88 3343.48 58.49 o 4 5 0 550.65 580.59 47.93 o 5 5 0 3235.30 3054.13 90.67 o 6 5 0 567.34 582.66 17.67 o 7 5 0 107.71 60.91 18.51 o 8 5 0 62.14 82.60 20.81 o 9 5 0 320.24 309.71 16.94 o 10 5 0 33.73 31.27 26.64 o -5 6 0 233.68 259.41 8.65 o -4 6 0 184.46 196.90 7.79 o -3 6 0 280.25 287.59 7.88 o -2 6 0 1247.04 1236.26 27.38 o -1 6 0 337.27 329.00 10.60 o 0 6 0 1833.38 1836.39 38.68 o 1 6 0 550.77 544.55 26.41 o 2 6 0 146.68 148.66 4.30 o 3 6 0 405.68 420.11 17.66 o 4 6 0 141.69 151.83 7.48 o 5 6 0 17.88 19.82 15.79 o 6 6 0 113.35 110.95 4.97 o 7 6 0 136.00 141.66 5.54 o 8 6 0 211.59 214.58 6.55 o 9 6 0 137.25 144.96 6.90 o 10 6 0 54.31 32.95 27.73 o -4 7 0 17.72 0.86 31.60 o -3 7 0 0.94 -9.74 26.47 o -2 7 0 38.75 62.56 24.17 o -1 7 0 115.68 106.50 8.32 o 0 7 0 22.93 -20.10 20.11 o 1 7 0 66.68 73.10 7.04 o 2 7 0 914.77 878.14 22.96 o 3 7 0 994.46 987.98 22.91 o 4 7 0 1.18 16.76 17.02 o 5 7 0 2227.98 2107.38 58.72 o 6 7 0 167.97 174.93 6.99 o 7 7 0 1240.30 1186.38 28.39 o 8 7 0 863.68 888.57 59.55 o 9 7 0 8.42 5.87 26.23 o 10 7 0 345.73 368.05 25.54 o -3 8 0 98.47 86.44 12.00 o -2 8 0 182.15 183.83 8.76 o -1 8 0 1.89 -4.32 25.99 o 0 8 0 417.71 422.37 15.51 o 1 8 0 226.05 233.19 7.21 o 2 8 0 109.46 112.91 5.97 o 3 8 0 1197.26 1139.49 27.45 o 4 8 0 1.33 26.41 31.08 o 5 8 0 566.84 536.77 22.66 o 6 8 0 265.51 243.77 6.59 o 7 8 0 199.57 186.27 9.67 o 8 8 0 25.44 -25.53 32.20 o 9 8 0 10.45 17.76 27.76 o 10 8 0 53.58 52.88 30.90 o -1 9 0 26.35 -14.45 30.27 o 0 9 0 131.01 129.52 10.97 o 1 9 0 65.73 63.96 34.67 o 2 9 0 51.48 35.68 24.87 o 3 9 0 1.93 4.67 23.74 o 4 9 0 2.40 4.30 23.73 o 5 9 0 249.29 249.07 7.15 o 6 9 0 333.39 329.68 11.65 o 7 9 0 59.47 76.01 27.09 o 8 9 0 489.87 464.39 13.23 o 9 9 0 7.78 -16.31 30.77 o 1 10 0 83.49 83.39 31.65 o 2 10 0 97.15 89.90 11.37 o 3 10 0 554.24 562.99 15.97 o 4 10 0 0.50 30.88 29.80 o 5 10 0 886.09 905.96 23.41 o 6 10 0 203.31 207.23 8.29 o 7 10 0 142.26 101.22 30.15 o -6 -10 1 345.36 347.60 12.91 o -5 -10 1 261.95 253.91 12.60 o -4 -10 1 129.51 130.48 12.04 o -3 -10 1 465.90 487.40 15.22 o -2 -10 1 3.38 14.59 44.23 o -8 -9 1 280.28 276.18 12.43 o -7 -9 1 0.16 -39.62 39.62 o -6 -9 1 128.53 148.94 10.72 o -5 -9 1 0.76 -13.67 37.04 o -4 -9 1 10.88 5.58 35.86 o -3 -9 1 2.23 2.02 36.51 o -2 -9 1 6.89 -38.05 38.05 o -1 -9 1 149.29 168.03 11.28 o 0 -9 1 206.21 214.46 12.01 o -9 -8 1 8.22 62.89 40.89 o -8 -8 1 257.07 236.51 11.17 o -7 -8 1 70.40 36.03 36.82 o -6 -8 1 835.34 787.34 31.63 o -5 -8 1 350.42 387.49 17.80 o -4 -8 1 296.06 293.54 12.32 o -3 -8 1 1999.52 1972.13 46.35 o -2 -8 1 96.49 85.46 31.69 o -1 -8 1 773.51 767.89 31.43 o 0 -8 1 240.92 256.83 10.27 o 1 -8 1 13.98 40.75 37.66 o 2 -8 1 272.82 274.43 12.10 o -10 -7 1 149.87 110.41 45.35 o -9 -7 1 105.16 126.46 10.92 o -8 -7 1 758.53 745.89 32.47 o -7 -7 1 7.04 3.03 31.91 o -6 -7 1 755.87 860.30 31.71 o -5 -7 1 709.54 699.94 28.65 o -4 -7 1 60.49 74.59 7.47 o -3 -7 1 865.20 870.14 32.78 o -2 -7 1 82.40 77.26 7.52 o -1 -7 1 160.37 150.64 8.00 o 0 -7 1 612.50 617.75 24.23 o 1 -7 1 0.52 15.04 31.01 o 2 -7 1 19.38 -3.26 34.85 o 3 -7 1 5.86 18.13 38.81 o 4 -7 1 72.12 128.36 44.34 o -10 -6 1 138.36 136.51 11.84 o -9 -6 1 23.62 4.71 37.83 o -8 -6 1 26.77 12.49 32.02 o -7 -6 1 23.13 33.31 28.51 o -6 -6 1 209.92 212.23 10.27 o -5 -6 1 236.80 249.66 9.77 o -4 -6 1 5.49 19.84 22.65 o -3 -6 1 563.93 533.61 21.43 o -2 -6 1 199.18 197.95 8.67 o -1 -6 1 1075.20 1054.04 31.14 o 0 -6 1 2883.68 2892.41 43.72 o 1 -6 1 2.50 0.42 26.83 o 2 -6 1 1489.70 1462.84 42.11 o 3 -6 1 71.26 35.45 34.55 o 4 -6 1 161.39 180.86 10.69 o 5 -6 1 113.04 119.98 12.04 o -10 -5 1 29.52 12.57 40.75 o -9 -5 1 21.51 54.39 35.39 o -8 -5 1 70.25 76.22 8.53 o -7 -5 1 44.85 35.73 7.55 o -6 -5 1 982.20 1043.69 31.27 o -5 -5 1 2458.46 2503.94 37.71 o -4 -5 1 348.86 369.73 13.90 o -3 -5 1 5122.99 4983.71 44.91 o -2 -5 1 599.77 579.37 21.83 o -1 -5 1 1739.56 1695.07 30.53 o 0 -5 1 1646.24 1606.95 31.03 o 1 -5 1 30.88 -6.01 22.37 o 2 -5 1 97.19 91.58 7.02 o 3 -5 1 43.34 47.26 7.94 o 4 -5 1 17.13 6.40 32.10 o 5 -5 1 1.52 3.23 37.10 o 6 -5 1 45.04 43.81 41.53 o -10 -4 1 339.71 358.33 13.47 o -9 -4 1 19.92 11.28 34.74 o -8 -4 1 1975.00 2106.67 44.52 o -7 -4 1 557.41 591.89 22.77 o -6 -4 1 1156.94 1220.64 30.84 o -5 -4 1 684.82 633.64 23.94 o -4 -4 1 47.47 31.24 16.73 o -3 -4 1 1108.35 1299.39 24.21 o -2 -4 1 220.80 267.72 10.22 o -1 -4 1 666.62 789.35 20.46 o 0 -4 1 367.13 375.62 13.87 o 1 -4 1 249.14 260.58 8.28 o 2 -4 1 1879.13 1865.47 33.49 o 3 -4 1 2.21 -1.80 23.35 o 4 -4 1 544.89 545.41 19.29 o 5 -4 1 478.92 460.80 17.30 o 6 -4 1 2.49 -12.40 37.74 o 7 -4 1 149.32 111.09 44.34 o -10 -3 1 39.36 70.30 39.15 o -9 -3 1 42.84 9.15 35.25 o -8 -3 1 20.42 26.91 29.19 o -7 -3 1 210.23 217.60 7.44 o -6 -3 1 385.30 432.01 17.30 o -5 -3 1 920.20 1014.33 24.54 o -4 -3 1 178.47 193.08 8.08 o -3 -3 1 4420.55 4579.95 34.21 o -2 -3 1 15.15 17.26 10.86 o -1 -3 1 5388.18 5674.15 35.48 o 0 -3 1 5199.37 5212.10 35.52 o 1 -3 1 33.27 28.74 13.86 o 2 -3 1 4356.83 4305.26 40.00 o 3 -3 1 1734.34 1738.98 32.05 o 4 -3 1 429.20 449.82 17.83 o 5 -3 1 399.67 421.87 15.36 o 6 -3 1 97.09 95.28 33.06 o 7 -3 1 94.97 87.00 40.33 o 8 -3 1 25.54 -11.62 46.36 o -10 -2 1 29.72 45.66 42.71 o -9 -2 1 24.72 7.55 36.59 o -8 -2 1 493.86 515.79 20.97 o -7 -2 1 113.44 127.14 7.27 o -6 -2 1 2642.65 2779.41 39.24 o -5 -2 1 3657.00 3941.51 38.97 o -4 -2 1 374.58 459.94 16.51 o -3 -2 1 3071.83 3147.19 26.93 o -2 -2 1 5020.01 5221.23 29.94 o -1 -2 1 1223.37 1237.70 15.25 o 0 -2 1 4506.83 4613.61 27.55 o 1 -2 1 36.52 32.30 2.83 o 2 -2 1 591.81 629.02 17.39 o 3 -2 1 75.50 67.72 4.72 o 4 -2 1 175.18 169.99 5.87 o 5 -2 1 477.15 486.04 19.09 o 6 -2 1 86.70 70.47 30.53 o 7 -2 1 484.61 461.33 18.95 o 8 -2 1 31.43 46.92 41.70 o -10 -1 1 183.99 168.93 13.25 o -9 -1 1 14.52 -40.33 40.33 o -8 -1 1 1340.83 1314.35 43.84 o -7 -1 1 505.84 494.77 20.22 o -6 -1 1 5.54 35.47 22.90 o -5 -1 1 592.50 625.64 23.57 o -4 -1 1 34.00 11.62 14.73 o -3 -1 1 847.52 996.30 17.52 o -2 -1 1 1778.10 1747.08 17.04 o -1 -1 1 873.59 866.95 10.68 o 0 -1 1 71.19 76.08 3.42 o 1 -1 1 175.87 167.71 6.21 o 2 -1 1 3969.45 4078.73 28.30 o 3 -1 1 803.92 712.82 17.85 o 4 -1 1 5371.45 5697.47 45.79 o 5 -1 1 2095.15 2028.36 36.00 o 6 -1 1 0.14 -25.82 26.63 o 7 -1 1 367.83 382.37 15.33 o 8 -1 1 41.58 26.38 40.05 o 9 -1 1 5.02 12.26 46.08 o -9 0 1 13.46 -43.89 43.89 o -8 0 1 41.41 72.52 36.96 o -7 0 1 84.77 94.66 8.90 o -6 0 1 263.91 252.57 13.19 o -5 0 1 1481.79 1623.02 32.86 o -4 0 1 26.38 53.12 17.37 o -3 0 1 8404.16 8862.89 47.37 o -2 0 1 1359.41 1459.18 17.66 o -1 0 1 481.01 514.52 9.01 o 1 0 1 806.72 817.53 10.01 o 2 0 1 17703.13 18133.69 53.35 o 3 0 1 176.67 165.39 5.84 o 4 0 1 51.17 63.68 4.10 o 5 0 1 172.41 157.42 6.54 o 6 0 1 19.97 68.59 25.06 o 7 0 1 9.32 -1.21 30.70 o 8 0 1 14.15 18.35 35.13 o 9 0 1 34.73 -23.74 41.84 o -9 1 1 1.29 88.37 44.48 o -8 1 1 402.03 411.95 16.56 o -7 1 1 253.88 267.73 10.84 o -6 1 1 492.28 497.33 19.43 o -5 1 1 1715.73 1718.83 36.21 o -4 1 1 38.40 23.07 19.45 o -3 1 1 2984.03 3049.90 32.35 o -2 1 1 1087.57 1113.45 18.22 o -1 1 1 38.48 44.01 2.13 o 0 1 1 6.98 11.76 4.97 o 1 1 1 175.43 156.32 6.10 o 2 1 1 2550.26 2368.44 18.96 o 3 1 1 174.43 167.42 5.48 o 4 1 1 424.44 407.91 15.90 o 6 1 1 3.65 -2.67 20.43 o 7 1 1 2354.48 2232.15 40.79 o 8 1 1 564.58 545.74 21.96 o 9 1 1 45.44 32.19 10.07 o 10 1 1 190.37 193.75 12.41 o -8 2 1 72.98 106.39 44.68 o -7 2 1 122.51 106.68 10.61 o -6 2 1 11.37 33.84 31.57 o -5 2 1 85.15 82.76 27.48 o -4 2 1 54.59 49.84 6.01 o -3 2 1 2631.60 2846.93 35.12 o -2 2 1 2318.15 2409.60 27.83 o -1 2 1 1258.55 1316.80 18.31 o 0 2 1 3230.13 3163.58 22.19 o 1 2 1 212.20 191.83 7.36 o 2 2 1 12922.54 12545.98 42.82 o 3 2 1 4361.46 4287.95 29.52 o 4 2 1 3229.50 3135.27 29.60 o 5 2 1 4726.32 4697.41 40.77 o 6 2 1 33.09 32.02 19.42 o 7 2 1 798.35 773.86 29.55 o 8 2 1 26.07 49.59 28.23 o 9 2 1 0.04 10.78 33.28 o 10 2 1 0.63 66.34 37.69 o -8 3 1 94.96 122.64 49.39 o -7 3 1 193.60 182.27 11.62 o -6 3 1 408.70 408.66 13.22 o -5 3 1 868.35 849.41 35.26 o -4 3 1 0.46 6.54 24.50 o -3 3 1 2956.08 2787.58 38.38 o -2 3 1 661.14 614.94 20.96 o -1 3 1 5226.35 5325.97 38.19 o 0 3 1 10559.22 10683.58 47.83 o 1 3 1 334.15 350.31 12.11 o 2 3 1 6081.63 6073.41 34.14 o 3 3 1 2734.28 2647.86 25.56 o 4 3 1 47.37 50.77 3.70 o 5 3 1 556.71 562.42 20.82 o 6 3 1 10.22 17.60 18.63 o 7 3 1 508.15 474.69 19.32 o 8 3 1 102.25 68.45 28.57 o 9 3 1 51.74 58.43 31.49 o 10 3 1 19.29 -13.25 37.24 o -7 4 1 23.35 63.67 43.16 o -6 4 1 34.72 -18.38 38.59 o -5 4 1 342.38 343.22 14.91 o -4 4 1 15.95 11.87 27.81 o -3 4 1 164.69 162.77 6.90 o -2 4 1 62.18 59.72 5.50 o -1 4 1 207.03 235.51 8.73 o 0 4 1 295.78 292.06 10.31 o 1 4 1 44.19 41.12 12.88 o 2 4 1 1898.72 1806.56 23.68 o 3 4 1 5055.80 5010.56 37.32 o 4 4 1 312.25 294.31 12.30 o 5 4 1 6953.74 7017.85 50.85 o 6 4 1 324.79 366.62 12.44 o 7 4 1 1078.11 1005.11 31.62 o 8 4 1 445.95 454.74 17.35 o 9 4 1 122.59 121.13 33.01 o 10 4 1 350.13 367.52 13.64 o -6 5 1 17.61 1.15 41.79 o -5 5 1 18.64 29.16 36.93 o -4 5 1 115.34 98.12 9.07 o -3 5 1 919.54 912.52 34.89 o -2 5 1 1143.35 1209.70 32.80 o -1 5 1 478.76 476.65 17.47 o 0 5 1 3628.37 3592.40 39.70 o 1 5 1 66.01 63.23 4.74 o 2 5 1 3881.14 3931.11 37.85 o 3 5 1 1753.34 1679.54 28.07 o 4 5 1 1414.97 1498.64 27.74 o 5 5 1 1604.55 1446.66 28.90 o 6 5 1 114.37 118.89 6.03 o 7 5 1 316.17 304.54 12.13 o 8 5 1 43.14 42.29 7.80 o 9 5 1 30.18 105.91 31.66 o 10 5 1 40.03 -10.24 36.99 o 11 5 1 38.65 23.12 43.58 o -5 6 1 217.20 227.58 12.29 o -4 6 1 46.58 36.09 37.58 o -3 6 1 673.25 713.29 28.03 o -2 6 1 281.64 287.06 10.58 o -1 6 1 441.72 478.60 17.80 o 0 6 1 893.72 989.14 30.18 o 1 6 1 203.88 203.71 8.34 o 2 6 1 425.84 380.98 16.88 o 3 6 1 48.49 59.75 19.45 o 4 6 1 8.05 -4.27 19.34 o 5 6 1 168.02 167.74 6.26 o 6 6 1 134.27 134.81 6.65 o 7 6 1 590.38 539.64 20.87 o 8 6 1 728.99 729.27 28.14 o 9 6 1 25.70 -16.19 33.25 o 10 6 1 255.61 258.12 11.93 o -4 7 1 8.05 25.31 41.08 o -3 7 1 15.02 1.12 36.99 o -2 7 1 1.76 1.57 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