#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206273.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_2206273_Fobs loop_ _publ_author_name 'Sikorski, Artur' 'Krzymi\'nski, Karol' 'Konitz, Antoni' 'B\/la\.zejowski, Jerzy' _publ_section_title ; 9-(2,6-Dibromophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2131 _journal_page_last o2133 _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 105.830 _cell_angle_beta 103.870 _cell_angle_gamma 107.400 _cell_length_a 9.4140 _cell_length_b 11.0410 _cell_length_c 12.3470 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file rz6089Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kk222 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.05 _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 4134.33 4085.25 65.77 o 2 0 0 102.35 79.52 17.91 o 3 0 0 5403.09 5515.96 65.25 o 4 0 0 3262.61 3139.14 61.24 o 5 0 0 642.94 618.65 16.46 o 6 0 0 34.54 66.93 39.32 o 7 0 0 55.92 79.58 48.98 o 8 0 0 3.22 -18.80 53.67 o 9 0 0 61.14 100.53 65.17 o 10 0 0 3.43 -71.73 71.73 o -10 1 0 20.75 49.69 67.71 o -9 1 0 473.67 493.53 31.68 o -8 1 0 32.83 105.58 58.03 o -7 1 0 310.83 260.76 13.95 o -6 1 0 1510.99 1506.10 42.48 o -5 1 0 204.20 209.75 9.61 o -4 1 0 1846.42 1855.70 47.20 o -3 1 0 3432.00 3472.31 50.47 o -2 1 0 3729.06 3967.75 43.05 o -1 1 0 2051.86 2138.59 53.51 o 0 1 0 1465.40 1368.39 172.80 o 1 1 0 286.50 265.75 6.87 o 2 1 0 5046.37 5278.31 72.75 o 3 1 0 1538.70 1549.41 42.11 o 4 1 0 50.60 34.98 33.50 o 5 1 0 80.63 86.30 37.71 o 6 1 0 154.35 84.83 43.75 o 7 1 0 48.87 50.64 49.23 o 8 1 0 376.94 363.72 23.52 o 9 1 0 54.59 43.21 69.51 o -10 2 0 2.55 60.61 66.94 o -9 2 0 1.28 12.53 56.39 o -8 2 0 611.39 561.79 14.27 o -7 2 0 536.56 534.86 30.64 o -6 2 0 363.22 399.64 9.84 o -5 2 0 139.88 94.79 34.01 o -4 2 0 153.22 146.40 8.05 o -3 2 0 67.31 75.68 19.91 o -2 2 0 10086.72 10532.02 254.18 o -1 2 0 3343.35 3462.13 319.24 o 0 2 0 2777.68 2923.69 341.97 o 1 2 0 4932.46 4995.24 512.29 o 2 2 0 396.44 468.14 13.01 o 3 2 0 701.65 656.66 17.33 o 4 2 0 251.63 246.08 7.57 o 5 2 0 57.55 88.98 44.52 o 6 2 0 567.35 588.56 14.99 o 7 2 0 127.96 12.64 59.40 o 8 2 0 53.28 19.82 63.36 o 9 2 0 94.23 92.10 73.03 o -10 3 0 19.18 -64.64 64.64 o -9 3 0 1.09 38.85 52.77 o -8 3 0 229.54 226.86 14.77 o -7 3 0 9.20 3.43 12.02 o -6 3 0 1.29 -7.11 35.98 o -5 3 0 3342.59 3367.99 76.36 o -4 3 0 4231.31 4107.68 64.32 o -3 3 0 9422.96 9894.69 237.50 o -2 3 0 58.54 53.30 20.12 o -1 3 0 4049.70 4129.69 337.81 o 0 3 0 71850.45 87075.24 8975.92 o 1 3 0 2563.84 2446.27 175.16 o 2 3 0 398.44 435.16 24.94 o 3 3 0 186.11 167.03 18.05 o 4 3 0 2255.77 2242.43 61.06 o 5 3 0 61.88 -3.24 43.99 o 6 3 0 466.70 476.62 18.29 o 7 3 0 23.78 -3.38 58.09 o 8 3 0 47.09 81.13 69.23 o -10 4 0 32.10 -24.86 68.18 o -9 4 0 92.64 78.23 55.01 o -8 4 0 106.91 137.26 50.70 o -7 4 0 3415.77 3071.36 110.06 o -6 4 0 2142.90 2116.56 59.40 o -5 4 0 2500.05 2444.01 59.92 o -4 4 0 1528.97 1641.52 76.59 o -3 4 0 2309.64 2457.70 50.86 o -2 4 0 7182.10 6972.40 527.65 o -1 4 0 556.04 499.27 43.33 o 0 4 0 2623.42 2451.19 229.00 o 1 4 0 1389.52 1261.11 104.43 o 2 4 0 558.67 576.98 48.08 o 3 4 0 930.85 964.17 21.77 o 4 4 0 1.23 13.13 38.46 o 5 4 0 0.11 29.50 46.55 o 6 4 0 80.42 93.39 58.38 o 7 4 0 41.09 46.48 65.86 o 8 4 0 68.08 84.30 73.42 o -10 5 0 0.20 32.38 65.27 o -9 5 0 2.28 28.11 55.18 o -8 5 0 135.52 62.31 50.20 o -7 5 0 814.19 863.07 25.99 o -6 5 0 151.44 174.83 8.34 o -5 5 0 773.51 792.27 21.82 o -4 5 0 8.66 -31.82 31.82 o -3 5 0 389.41 407.35 19.85 o -2 5 0 886.80 932.46 66.67 o -1 5 0 2.96 -24.23 28.05 o 0 5 0 79.79 135.51 14.26 o 1 5 0 1015.24 1016.78 91.82 o 2 5 0 13.46 33.23 45.81 o 3 5 0 20.43 -3.07 39.43 o 4 5 0 84.89 105.99 45.98 o 5 5 0 14.24 54.38 52.10 o 6 5 0 0.96 -7.94 60.68 o 7 5 0 62.47 78.40 21.60 o -10 6 0 0.87 63.56 65.48 o -9 6 0 141.82 106.13 57.33 o -8 6 0 191.98 174.92 86.36 o -7 6 0 997.59 1019.05 26.85 o -6 6 0 199.88 229.44 12.46 o -5 6 0 830.18 804.14 22.87 o -4 6 0 3240.42 2773.66 185.71 o -3 6 0 1953.94 1982.60 91.67 o -2 6 0 31.68 12.81 31.63 o -1 6 0 5361.07 5425.99 559.31 o 0 6 0 7443.97 7064.90 597.16 o 1 6 0 3766.15 4026.31 261.68 o 2 6 0 212.98 254.14 30.98 o 3 6 0 76.79 71.87 44.35 o 4 6 0 191.43 181.45 67.11 o 5 6 0 71.29 -3.58 58.23 o 6 6 0 106.38 155.74 69.83 o -10 7 0 152.30 218.50 70.25 o -9 7 0 79.67 90.70 80.45 o -8 7 0 415.15 431.87 13.35 o -7 7 0 1171.29 1067.62 56.55 o -6 7 0 3749.61 3524.74 87.22 o -5 7 0 3633.29 3645.29 284.59 o -4 7 0 1012.44 945.88 41.61 o -3 7 0 927.95 923.46 31.44 o -2 7 0 2762.52 2785.00 115.44 o -1 7 0 1562.66 1516.13 142.80 o 0 7 0 914.16 878.81 103.00 o 1 7 0 152.94 104.60 45.49 o 2 7 0 18.50 56.01 46.44 o 3 7 0 174.35 198.59 23.43 o 4 7 0 117.89 57.83 91.62 o 5 7 0 14.12 63.68 91.28 o -10 8 0 36.78 41.12 70.54 o -9 8 0 23.72 -20.18 61.49 o -8 8 0 139.43 177.00 58.58 o -7 8 0 6.54 14.09 52.48 o -6 8 0 322.53 305.20 20.47 o -5 8 0 188.95 174.47 17.11 o -4 8 0 172.31 175.29 12.84 o -3 8 0 89.45 7.08 43.47 o -2 8 0 32.24 82.16 52.33 o -1 8 0 153.80 142.62 44.82 o 0 8 0 0.05 -32.74 45.17 o 1 8 0 1363.83 1156.02 69.27 o 2 8 0 153.61 152.21 55.59 o 3 8 0 0.25 -29.87 57.61 o 4 8 0 15.55 -9.51 63.56 o 5 8 0 17.40 37.79 75.48 o -10 9 0 2.32 7.57 68.27 o -9 9 0 40.20 38.70 65.91 o -8 9 0 15.03 7.74 61.02 o -7 9 0 28.38 56.88 55.03 o -6 9 0 4.28 -13.16 52.26 o -5 9 0 182.64 176.02 14.83 o -4 9 0 538.34 535.04 22.82 o -3 9 0 208.37 216.52 25.51 o -2 9 0 1.49 9.48 49.67 o -1 9 0 356.79 387.13 33.09 o 0 9 0 628.72 643.12 55.26 o 1 9 0 185.69 216.00 60.73 o 2 9 0 7.40 -3.53 62.46 o 3 9 0 15.35 26.59 66.20 o 4 9 0 7.99 63.55 70.70 o -9 10 0 164.28 209.59 68.80 o -8 10 0 3.71 56.04 63.67 o -7 10 0 314.57 258.81 50.47 o -6 10 0 3140.11 3111.00 87.71 o -5 10 0 438.77 419.94 12.90 o -4 10 0 104.47 132.81 71.86 o -3 10 0 336.31 298.77 35.82 o -2 10 0 527.08 511.31 14.76 o -1 10 0 610.59 614.78 47.91 o 0 10 0 145.16 180.42 97.48 o 1 10 0 66.29 23.81 66.52 o 2 10 0 14.55 87.90 66.33 o -8 11 0 3.10 -43.89 96.22 o -7 11 0 23.11 -38.84 71.89 o -6 11 0 9.41 18.20 68.92 o -5 11 0 3.06 13.47 61.05 o -4 11 0 132.19 105.39 65.99 o -3 11 0 134.16 171.15 62.60 o -2 11 0 10.07 -40.03 62.01 o -1 11 0 3.65 43.83 114.37 o 0 11 0 31.04 53.35 69.94 o 1 11 0 102.35 95.45 73.54 o -7 12 0 3.16 -12.56 70.90 o -6 12 0 120.96 112.99 71.40 o -5 12 0 4.27 -30.72 67.64 o -4 12 0 48.82 31.61 68.87 o -3 12 0 50.01 64.03 76.50 o -2 12 0 0.42 -10.42 110.51 o -1 12 0 4.74 -0.80 73.67 o 1 -12 1 0.22 19.99 99.34 o 2 -12 1 260.91 130.07 100.15 o 3 -12 1 227.82 195.13 102.72 o 4 -12 1 54.08 -30.38 98.64 o 5 -12 1 7.37 -60.37 93.25 o 6 -12 1 155.46 76.86 100.53 o 7 -12 1 241.49 238.33 104.28 o -1 -11 1 5.99 83.10 104.03 o 0 -11 1 3.61 -69.12 96.76 o 1 -11 1 140.22 170.90 96.31 o 2 -11 1 10.48 -6.79 89.34 o 3 -11 1 60.87 54.91 83.02 o 4 -11 1 45.95 -48.11 84.90 o 5 -11 1 7.88 17.49 79.97 o 6 -11 1 59.67 64.67 18.43 o 7 -11 1 51.00 -7.11 97.00 o 8 -11 1 12.35 100.82 92.55 o -3 -10 1 18.37 16.40 102.70 o -2 -10 1 0.23 -53.42 95.20 o -1 -10 1 35.38 -0.62 88.41 o 0 -10 1 6.85 -48.73 79.89 o 1 -10 1 24.49 23.59 79.27 o 2 -10 1 26.28 88.57 78.18 o 3 -10 1 6.71 30.15 74.12 o 4 -10 1 318.60 239.15 79.06 o 5 -10 1 293.41 226.87 82.11 o 6 -10 1 9.99 36.71 77.63 o 7 -10 1 113.92 151.29 85.06 o 8 -10 1 502.01 483.75 25.47 o 9 -10 1 32.47 14.06 99.26 o -4 -9 1 81.38 88.18 103.25 o -3 -9 1 11.26 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64.53 o 1 -7 1 45.52 7.34 54.75 o 2 -7 1 33.37 26.09 51.55 o 3 -7 1 4.61 10.39 51.00 o 4 -7 1 693.51 618.27 22.28 o 5 -7 1 757.25 714.69 28.93 o 6 -7 1 687.94 672.59 16.65 o 7 -7 1 413.80 400.54 16.17 o 8 -7 1 989.45 919.65 38.86 o 9 -7 1 50.10 94.89 84.82 o 10 -7 1 88.98 -35.93 101.61 o -7 -6 1 0.64 75.68 103.95 o -6 -6 1 0.76 -96.84 96.84 o -5 -6 1 9.88 75.36 70.13 o -4 -6 1 303.54 312.20 17.58 o -3 -6 1 16.54 22.57 63.96 o -2 -6 1 553.01 451.86 18.68 o -1 -6 1 2606.73 1806.56 95.85 o 0 -6 1 1273.28 854.57 51.35 o 1 -6 1 194.99 140.24 10.63 o 2 -6 1 4088.83 3128.15 104.69 o 3 -6 1 3773.35 3291.57 100.99 o 4 -6 1 409.70 387.17 14.46 o 5 -6 1 12.33 -32.96 51.23 o 6 -6 1 2002.55 1935.89 70.81 o 7 -6 1 2935.17 2761.17 106.55 o 8 -6 1 625.82 605.01 24.38 o 9 -6 1 62.54 60.37 88.33 o 10 -6 1 39.91 111.45 89.97 o -7 -5 1 2.74 -92.62 92.62 o -6 -5 1 104.79 50.46 86.54 o -5 -5 1 42.26 -12.96 70.68 o -4 -5 1 243.09 269.84 66.64 o -3 -5 1 2066.93 1856.71 83.91 o -2 -5 1 2965.37 2138.39 102.06 o 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14.45 o 8 -2 1 41.05 15.23 75.52 o 9 -2 1 54.63 10.86 92.24 o 10 -2 1 5.33 -68.10 99.57 o -9 -1 1 110.78 204.72 93.18 o -8 -1 1 366.34 332.52 84.54 o -7 -1 1 8.59 13.04 68.18 o -6 -1 1 4.49 37.10 56.39 o -5 -1 1 707.65 670.44 23.54 o -4 -1 1 3399.23 3454.94 90.86 o -3 -1 1 2471.89 2310.78 64.48 o -2 -1 1 2247.81 2205.45 51.68 o -1 -1 1 3343.79 3483.54 58.44 o 0 -1 1 16.36 7.03 14.76 o 1 -1 1 7193.42 7397.67 67.27 o 2 -1 1 3642.27 3750.49 64.61 o 3 -1 1 122.89 85.39 30.47 o 4 -1 1 47.00 30.46 39.99 o 5 -1 1 123.99 104.99 50.54 o 6 -1 1 120.06 89.13 58.90 o 7 -1 1 385.22 250.43 76.50 o 8 -1 1 190.19 187.71 16.95 o 9 -1 1 16.52 12.96 93.41 o 10 -1 1 20.77 -63.65 103.72 o -10 0 1 25.60 110.82 102.08 o -9 0 1 2.01 -12.26 86.30 o -8 0 1 206.83 228.65 75.30 o -7 0 1 121.96 91.94 64.99 o -6 0 1 258.64 280.72 12.19 o -5 0 1 1186.57 1184.64 52.76 o -4 0 1 70.64 49.76 35.62 o -3 0 1 282.86 328.93 10.63 o -2 0 1 6632.77 6535.23 74.63 o -1 0 1 377.82 373.19 12.07 o 1 0 1 126.03 122.86 4.38 o 2 0 1 26607.49 26019.37 184.54 o 3 0 1 154.34 111.18 33.67 o 4 0 1 4431.77 4219.57 108.84 o 5 0 1 100.59 125.13 56.47 o 6 0 1 194.47 170.53 63.90 o 7 0 1 1864.80 1928.02 80.94 o 8 0 1 730.97 694.47 28.22 o 9 0 1 12.10 9.68 98.64 o -10 1 1 3.71 -4.45 93.56 o -9 1 1 8.19 -28.90 77.40 o -8 1 1 242.15 246.00 15.78 o -7 1 1 491.17 447.73 16.18 o -6 1 1 2223.11 2226.20 84.97 o -5 1 1 1213.23 1182.56 42.20 o -4 1 1 3043.07 3177.03 77.90 o -3 1 1 6655.67 7110.67 93.53 o -2 1 1 23327.61 26056.26 146.90 o -1 1 1 1744.54 1513.64 31.86 o 0 1 1 824.32 777.12 28.50 o 1 1 1 31097.30 36454.40 223.25 o 2 1 1 7998.37 7557.12 106.66 o 3 1 1 848.54 839.11 40.14 o 4 1 1 497.11 499.51 20.79 o 5 1 1 233.93 236.57 12.19 o 6 1 1 1217.46 1087.13 42.79 o 7 1 1 399.23 417.79 26.10 o 8 1 1 338.43 164.07 100.55 o 9 1 1 11.65 3.67 100.67 o -10 2 1 35.45 59.75 92.86 o -9 2 1 318.54 213.83 85.39 o -8 2 1 1522.66 1499.47 56.73 o -7 2 1 251.73 208.91 62.89 o -6 2 1 1007.13 1042.33 39.04 o -5 2 1 1800.34 1658.18 67.64 o -4 2 1 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