#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014599.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_2014599_Fobs loop_ _publ_author_name 'Ebead, Youssif' 'Sikorski, Artur' 'Krzymi\'nski, Karol' 'Lis, Tadeusz' 'B\/la\.zejowski, Jerzy' _publ_section_title ; 9-(2-Chloroethylamino)acridine monohydrate and its precursor 9-phenoxyacridine ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o85 _journal_page_last o87 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.200 _cell_angle_gamma 90.000 _cell_length_a 14.0520 _cell_length_b 11.3300 _cell_length_c 17.2830 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7802 _[local]_cod_data_source_file av1203Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Structure 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 488.62 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0 113.63 141.32 6.79 o 4 0 0 238747.89 238965.19 1682.59 o 6 0 0 11941.11 12124.82 139.80 o 8 0 0 14037.10 14537.09 191.32 o 10 0 0 1189.96 1257.72 48.47 o 12 0 0 536.71 623.38 22.16 o 1 1 0 6318.71 6204.84 34.80 o 3 1 0 1944.82 2125.03 32.49 o 5 1 0 69.77 138.45 12.14 o 7 1 0 73.35 37.64 21.83 o 9 1 0 882.43 872.10 24.64 o 11 1 0 442.55 474.35 23.76 o 13 1 0 443.04 416.42 20.90 o 0 2 0 11255.28 10253.55 76.91 o 2 2 0 670.97 682.72 18.98 o 4 2 0 3628.59 3356.35 152.75 o 6 2 0 185.61 240.26 13.75 o 8 2 0 596.80 596.96 32.26 o 10 2 0 61.83 32.84 27.63 o 12 2 0 294.32 313.87 12.09 o 14 2 0 18.84 15.18 31.24 o 1 3 0 11895.14 11390.86 71.46 o 3 3 0 6077.98 6064.89 159.67 o 5 3 0 5558.20 5424.69 67.90 o 7 3 0 541.17 616.07 17.91 o 9 3 0 2837.32 2962.76 104.99 o 11 3 0 394.08 452.21 36.44 o 13 3 0 205.41 179.76 43.75 o 15 3 0 3.00 2.32 24.64 o 0 4 0 311.28 333.96 12.69 o 2 4 0 178.50 191.50 6.44 o 4 4 0 3038.82 3079.59 52.48 o 6 4 0 232.20 244.41 7.93 o 8 4 0 2030.96 2250.15 95.82 o 10 4 0 38.69 44.64 19.37 o 12 4 0 823.61 896.08 29.05 o 14 4 0 76.98 19.37 30.26 o 16 4 0 161.60 -30.36 30.36 o 1 5 0 1854.86 1778.72 100.30 o 3 5 0 282.91 231.60 7.06 o 5 5 0 140.95 40.29 21.34 o 7 5 0 110.00 105.96 10.85 o 9 5 0 622.74 713.42 19.54 o 11 5 0 35.69 53.97 29.46 o 13 5 0 189.10 97.46 28.85 o 15 5 0 24.73 13.21 22.14 o 0 6 0 98.42 106.42 8.75 o 2 6 0 0.32 -17.83 18.36 o 4 6 0 561.42 638.85 19.59 o 6 6 0 99.51 90.06 22.68 o 8 6 0 1928.14 1991.53 55.32 o 10 6 0 0.14 -10.24 34.64 o 12 6 0 390.76 400.58 21.44 o 14 6 0 41.45 30.53 25.17 o 1 7 0 6.58 20.04 25.71 o 3 7 0 13.12 16.09 24.55 o 5 7 0 14.89 12.42 24.33 o 7 7 0 377.23 429.48 12.00 o 9 7 0 207.31 184.05 43.49 o 11 7 0 38.13 38.74 31.78 o 13 7 0 24.28 65.88 28.92 o 15 7 0 0.70 11.96 13.57 o 0 8 0 83.87 66.78 30.53 o 2 8 0 197.54 197.99 8.78 o 4 8 0 318.36 269.68 11.97 o 6 8 0 486.49 506.55 15.89 o 8 8 0 576.56 601.82 16.99 o 10 8 0 51.61 37.67 32.85 o 12 8 0 49.28 42.85 32.85 o 14 8 0 38.83 12.32 16.78 o 1 9 0 1208.10 1174.58 60.63 o 3 9 0 20.91 21.63 34.73 o 5 9 0 1291.90 1313.09 35.99 o 7 9 0 89.20 74.62 26.80 o 9 9 0 90.68 83.65 10.46 o 11 9 0 46.40 69.81 23.93 o 13 9 0 19.65 22.67 18.39 o 0 10 0 4195.24 4737.60 141.71 o 2 10 0 746.30 798.49 31.28 o 4 10 0 2823.91 3074.43 83.29 o 6 10 0 971.64 1038.04 29.07 o 8 10 0 115.13 126.81 51.52 o 10 10 0 231.16 232.68 24.47 o 12 10 0 10.02 -11.25 17.85 o 1 11 0 313.27 306.46 10.61 o 3 11 0 211.55 228.04 9.72 o 5 11 0 96.34 42.89 26.31 o 7 11 0 0.02 6.90 19.01 o 9 11 0 154.21 104.11 9.46 o 11 11 0 10.40 -15.53 15.53 o 0 12 0 16.03 26.96 27.85 o 2 12 0 8.46 40.54 17.79 o 4 12 0 4.16 -8.12 20.71 o 6 12 0 0.15 3.99 16.28 o 8 12 0 17.54 13.71 14.08 o 1 13 0 7.97 2.03 18.98 o 3 13 0 83.81 101.14 6.42 o 5 13 0 18.50 16.61 12.26 o 7 13 0 67.14 70.20 56.07 o 0 14 0 239.16 213.83 8.93 o 2 14 0 75.31 77.26 4.55 o 4 14 0 27.31 17.80 10.06 o -13 1 1 16.02 -34.10 43.03 o -11 1 1 148.44 182.63 13.84 o -9 1 1 68.34 51.99 24.47 o -7 1 1 1759.83 1867.42 69.69 o -5 1 1 1832.34 2064.74 38.94 o -3 1 1 6283.78 6559.82 56.67 o -1 1 1 9823.04 9353.12 321.64 o 1 1 1 2193.43 2005.10 45.83 o 3 1 1 1092.20 1188.25 28.20 o 5 1 1 637.60 649.43 18.27 o 7 1 1 0.23 -22.85 25.98 o 9 1 1 186.04 198.73 9.59 o 11 1 1 198.12 192.37 11.36 o 13 1 1 56.93 53.56 35.17 o -14 2 1 30.95 35.85 23.70 o -12 2 1 267.38 271.83 12.04 o -10 2 1 7.60 9.72 30.17 o -8 2 1 3291.36 3442.31 67.83 o -6 2 1 992.22 993.94 27.95 o -4 2 1 22824.25 22025.57 1042.50 o -2 2 1 12.99 -3.01 17.40 o 0 2 1 1392.04 1140.28 23.07 o 2 2 1 22124.53 21533.48 317.32 o 4 2 1 1984.53 1985.45 69.90 o 6 2 1 1086.09 1096.42 34.44 o 8 2 1 997.88 890.92 25.77 o 10 2 1 105.72 115.27 51.16 o 12 2 1 201.76 197.77 10.79 o 14 2 1 97.57 124.28 11.61 o 16 2 1 52.80 -19.64 23.03 o -17 3 1 37.41 2.68 15.89 o -15 3 1 0.78 -4.11 28.57 o -13 3 1 33.66 28.84 11.08 o -11 3 1 18.32 45.84 28.07 o -9 3 1 81.00 69.93 10.84 o -7 3 1 1278.47 1236.44 45.72 o -5 3 1 857.50 843.74 23.20 o -3 3 1 3448.09 3431.85 46.21 o -1 3 1 3644.85 3442.28 41.98 o 1 3 1 2299.46 2242.72 75.38 o 3 3 1 945.62 978.41 26.60 o 5 3 1 17.67 -12.13 29.01 o 7 3 1 231.29 287.36 13.31 o 9 3 1 647.74 694.25 20.57 o 11 3 1 84.72 78.95 15.80 o 13 3 1 139.14 92.76 34.72 o 15 3 1 6.73 -26.42 26.42 o -16 4 1 98.03 5.89 26.43 o -14 4 1 111.23 100.89 10.71 o -12 4 1 321.84 338.66 12.59 o -10 4 1 498.36 513.75 15.47 o -8 4 1 2210.29 2280.64 61.57 o -6 4 1 131.33 108.45 12.50 o -4 4 1 2053.21 2119.76 69.94 o -2 4 1 2108.93 1983.52 49.72 o 0 4 1 61.68 77.65 5.93 o 2 4 1 127.09 142.81 6.18 o 4 4 1 367.06 438.12 15.99 o 6 4 1 2040.14 2101.83 84.75 o 8 4 1 8.15 42.91 22.61 o 10 4 1 205.15 215.39 14.02 o 12 4 1 10.77 0.36 27.32 o 14 4 1 20.93 59.63 24.82 o 16 4 1 1.33 -15.89 15.89 o -15 5 1 0.19 0.36 19.10 o -13 5 1 276.39 263.76 10.81 o -11 5 1 112.13 114.57 11.74 o -9 5 1 26.85 -8.83 29.53 o -7 5 1 273.30 278.97 17.86 o -5 5 1 1128.98 1132.17 53.49 o -3 5 1 2015.93 2000.69 44.54 o -1 5 1 3988.45 3943.44 95.46 o 1 5 1 5906.67 5890.88 69.74 o 3 5 1 2979.34 3127.13 55.29 o 5 5 1 4784.41 4715.83 76.24 o 7 5 1 3235.06 3426.81 76.69 o 9 5 1 14.16 -28.43 28.43 o 11 5 1 56.04 37.33 28.45 o 13 5 1 51.27 6.25 36.78 o 15 5 1 25.71 18.03 22.50 o -14 6 1 23.96 22.50 25.35 o -12 6 1 38.85 6.69 25.04 o -10 6 1 187.84 168.49 25.63 o -8 6 1 848.56 958.87 27.89 o -6 6 1 58.59 58.58 24.64 o -4 6 1 207.68 244.99 8.33 o -2 6 1 190.21 208.80 8.39 o 0 6 1 169.75 143.46 6.44 o 2 6 1 53.34 58.67 19.37 o 4 6 1 303.08 321.31 9.39 o 6 6 1 48.67 53.49 25.17 o 8 6 1 138.18 139.08 12.53 o 10 6 1 126.13 133.20 12.95 o 12 6 1 158.46 166.07 12.86 o 14 6 1 20.94 18.03 22.32 o -15 7 1 15.92 4.82 17.50 o -13 7 1 43.91 19.28 30.89 o -11 7 1 99.49 32.50 44.10 o -9 7 1 218.42 205.45 17.23 o -7 7 1 332.02 345.71 11.16 o -5 7 1 128.44 137.56 8.34 o -3 7 1 1633.37 1533.15 95.24 o -1 7 1 239.52 258.64 9.47 o 1 7 1 1590.32 1431.20 39.52 o 3 7 1 716.95 750.14 33.87 o 5 7 1 394.71 377.65 10.84 o 7 7 1 310.74 331.92 11.68 o 9 7 1 288.66 315.95 15.18 o 11 7 1 100.77 98.21 35.18 o 13 7 1 84.77 84.99 8.75 o -14 8 1 9.77 21.60 16.25 o -12 8 1 4.21 -22.32 28.21 o -10 8 1 1.14 0.71 28.39 o -8 8 1 15.36 48.22 22.56 o -6 8 1 90.54 62.47 27.45 o -4 8 1 513.09 518.31 14.14 o -2 8 1 7.63 -9.71 36.06 o 0 8 1 1826.98 1799.52 52.79 o 2 8 1 29.17 -1.48 34.64 o 4 8 1 2988.68 2968.61 179.78 o 6 8 1 0.79 14.49 24.27 o 8 8 1 822.96 888.66 25.92 o 10 8 1 14.99 8.75 31.60 o 12 8 1 253.20 216.66 11.43 o 14 8 1 0.86 -5.71 13.21 o -13 9 1 38.24 28.75 21.43 o -11 9 1 2.93 -10.71 26.42 o -9 9 1 969.07 1026.93 44.25 o -7 9 1 1355.67 1434.73 38.96 o -5 9 1 1981.37 2098.82 62.33 o -3 9 1 3221.62 3211.17 83.21 o -1 9 1 4164.44 4506.98 94.05 o 1 9 1 2984.97 2838.53 188.38 o 3 9 1 2943.43 3108.52 81.90 o 5 9 1 1461.41 1472.73 36.55 o 7 9 1 66.30 74.55 24.48 o 9 9 1 4.79 6.34 26.42 o 11 9 1 36.74 44.81 31.42 o 13 9 1 38.81 23.39 16.25 o -12 10 1 3.52 14.46 16.78 o -10 10 1 33.44 17.68 27.67 o -8 10 1 13.73 -3.23 25.15 o -6 10 1 430.79 455.04 12.63 o -4 10 1 118.52 69.84 43.84 o -2 10 1 977.36 1016.62 55.42 o 0 10 1 1664.85 1675.36 65.05 o 2 10 1 451.57 442.12 25.73 o 4 10 1 1535.45 1628.53 44.25 o 6 10 1 145.46 165.59 29.46 o 8 10 1 382.53 396.58 11.44 o 10 10 1 110.03 106.24 19.64 o 12 10 1 130.72 118.07 5.89 o -11 11 1 73.07 -20.89 20.89 o -9 11 1 57.31 54.10 26.96 o -7 11 1 131.86 149.60 25.45 o -5 11 1 121.02 117.07 15.09 o -3 11 1 70.00 86.25 26.42 o -1 11 1 54.67 43.36 15.27 o 1 11 1 8.52 47.65 19.76 o 3 11 1 1.25 -22.05 30.17 o 5 11 1 38.77 38.73 23.64 o 7 11 1 0.26 -5.32 17.75 o 9 11 1 44.65 67.67 24.46 o -8 12 1 28.29 41.52 15.62 o -6 12 1 3.84 37.12 17.54 o -4 12 1 4.79 27.16 18.25 o -2 12 1 136.51 120.61 19.82 o 0 12 1 262.76 297.49 9.72 o 2 12 1 62.41 49.09 22.79 o 4 12 1 26.94 57.71 18.40 o 6 12 1 57.01 36.54 19.13 o 8 12 1 20.64 20.22 14.45 o -7 13 1 109.35 92.56 43.40 o -5 13 1 58.37 48.53 6.64 o -3 13 1 165.06 143.53 12.59 o -1 13 1 1.75 -19.42 19.42 o 1 13 1 77.79 68.40 8.54 o 3 13 1 14.03 4.95 18.12 o 5 13 1 61.31 40.39 15.65 o 7 13 1 21.30 2.66 27.85 o -4 14 1 19.08 9.98 11.54 o -2 14 1 157.80 155.11 5.11 o 0 14 1 7.88 -2.14 16.96 o 2 14 1 206.93 215.96 7.04 o 4 14 1 27.05 0.40 17.86 o -12 0 2 60.22 52.67 14.28 o -10 0 2 598.97 660.29 26.27 o -8 0 2 15640.98 16934.07 199.52 o -6 0 2 16.82 44.10 25.71 o -4 0 2 180499.86 212313.30 1495.63 o -2 0 2 2347.50 2127.85 37.10 o 0 0 2 9585.76 8392.00 58.55 o 2 0 2 15372.80 13657.86 98.47 o 4 0 2 8231.74 6895.23 92.18 o 6 0 2 388.87 363.06 11.44 o 8 0 2 7740.20 7689.16 148.64 o 10 0 2 2926.69 3111.38 113.86 o -13 1 2 271.81 280.40 18.04 o -11 1 2 2375.29 2505.04 182.21 o -9 1 2 2880.78 3309.96 116.60 o -7 1 2 13526.58 15005.66 120.26 o -5 1 2 8852.29 9555.54 118.47 o -3 1 2 36480.95 37932.83 1314.09 o -1 1 2 12947.00 11843.23 427.03 o 1 1 2 5470.08 5321.05 480.16 o 3 1 2 2162.32 2157.97 207.91 o 5 1 2 37.89 107.69 24.46 o 7 1 2 126.76 160.75 43.48 o 9 1 2 15.90 -30.76 33.56 o 11 1 2 295.33 317.03 16.79 o -14 2 2 2.75 -1.63 25.24 o -12 2 2 975.28 1015.17 85.64 o -10 2 2 140.29 165.17 9.92 o -8 2 2 2497.05 2551.19 59.65 o -6 2 2 0.22 -18.30 18.30 o -4 2 2 7696.56 7367.20 126.34 o -2 2 2 3307.17 2966.38 36.77 o 0 2 2 23236.22 22035.87 630.08 o 2 2 2 735.30 676.11 18.14 o 4 2 2 11308.49 11135.77 370.36 o 6 2 2 101.81 132.05 6.73 o 8 2 2 1841.55 1872.51 53.25 o 10 2 2 5.74 1.44 29.27 o 12 2 2 409.31 419.08 13.76 o 14 2 2 0.33 -7.50 32.49 o 16 2 2 59.05 -24.46 24.46 o -17 3 2 104.82 -23.75 23.75 o -15 3 2 11.94 51.95 29.46 o -13 3 2 249.35 282.62 88.05 o -11 3 2 407.38 462.59 31.80 o -9 3 2 2027.77 2148.76 57.39 o -7 3 2 1128.71 1070.10 29.38 o -5 3 2 6958.27 6895.27 74.61 o -3 3 2 3339.98 3176.69 45.43 o -1 3 2 6576.47 6284.61 92.27 o 1 3 2 10229.78 9744.00 147.03 o 3 3 2 5745.88 5508.38 61.71 o 5 3 2 1741.65 1802.66 70.50 o 7 3 2 35.97 60.92 32.85 o 9 3 2 2638.82 2733.95 96.61 o 11 3 2 199.65 250.23 10.95 o 13 3 2 326.23 311.70 72.34 o 15 3 2 9.92 -17.85 22.85 o -16 4 2 14.47 0.00 23.03 o -14 4 2 51.91 71.92 24.58 o -12 4 2 2.42 -1.64 26.20 o -10 4 2 0.83 -26.42 26.42 o -8 4 2 72.22 71.62 9.76 o -6 4 2 251.35 246.12 10.00 o -4 4 2 2691.50 2833.20 48.92 o -2 4 2 835.61 887.20 26.22 o 0 4 2 702.75 796.94 20.17 o 2 4 2 103.43 114.09 5.92 o 4 4 2 130.93 198.98 14.11 o 6 4 2 1135.88 1335.58 46.60 o 8 4 2 9.96 8.93 30.26 o 10 4 2 598.15 645.95 17.22 o 12 4 2 14.39 -7.39 33.21 o 14 4 2 8.58 -5.89 26.60 o -15 5 2 27.50 18.93 24.64 o -13 5 2 1230.11 1167.75 91.49 o -11 5 2 235.86 233.79 10.57 o -9 5 2 1338.44 1392.33 41.41 o -7 5 2 1364.86 1337.29 35.32 o -5 5 2 3277.88 3314.47 94.38 o -3 5 2 3642.94 3475.11 58.90 o -1 5 2 6520.01 6460.22 194.91 o 1 5 2 18216.06 18914.85 126.93 o 3 5 2 2642.68 2808.76 54.94 o 5 5 2 21735.28 23817.52 222.25 o 7 5 2 379.23 401.50 22.06 o 9 5 2 4790.39 5248.56 159.73 o 11 5 2 16.48 17.74 26.31 o 13 5 2 334.75 356.72 14.47 o 15 5 2 10.00 19.64 18.92 o -16 6 2 1.10 -13.57 14.82 o -14 6 2 12.40 18.39 23.21 o -12 6 2 2.02 24.14 21.73 o -10 6 2 5.29 40.02 24.94 o -8 6 2 1587.53 1660.20 49.46 o -6 6 2 91.52 56.83 32.23 o -4 6 2 3980.64 4085.47 71.88 o -2 6 2 1.32 -12.72 19.91 o 0 6 2 1999.86 1718.57 44.34 o 2 6 2 148.22 135.16 25.98 o 4 6 2 90.63 64.01 17.95 o 6 6 2 446.38 422.21 10.90 o 8 6 2 208.54 203.77 10.46 o 10 6 2 30.32 58.58 35.44 o 12 6 2 67.89 33.75 37.85 o 14 6 2 35.83 36.60 21.25 o -15 7 2 12.66 0.89 17.50 o -13 7 2 97.82 127.67 10.54 o -11 7 2 75.81 57.85 35.35 o -9 7 2 0.72 13.96 24.84 o -7 7 2 12.87 -26.80 28.74 o -5 7 2 125.00 147.89 30.27 o -3 7 2 14.81 35.07 18.11 o -1 7 2 172.15 179.01 7.57 o 1 7 2 69.85 77.41 21.83 o 3 7 2 37.88 56.83 19.73 o 5 7 2 813.59 888.60 27.30 o 7 7 2 1048.43 1053.35 29.32 o 9 7 2 78.06 30.00 35.53 o 11 7 2 13.04 49.45 28.74 o 13 7 2 0.60 46.42 17.14 o -14 8 2 20.58 33.74 16.25 o -12 8 2 25.16 55.70 27.67 o -10 8 2 0.15 -20.89 34.81 o -8 8 2 937.04 910.30 27.14 o -6 8 2 212.16 235.76 10.14 o -4 8 2 2141.50 2042.95 59.12 o -2 8 2 463.93 505.03 14.54 o 0 8 2 1115.90 1069.58 28.62 o 2 8 2 12.68 35.00 29.37 o 4 8 2 206.89 201.57 20.72 o 6 8 2 202.29 171.15 14.47 o 8 8 2 183.03 185.73 33.39 o 10 8 2 73.84 44.64 30.89 o 12 8 2 31.87 34.64 8.21 o -13 9 2 179.95 186.82 8.39 o -11 9 2 3.86 -10.53 26.42 o -9 9 2 875.44 992.88 64.89 o -7 9 2 453.90 498.25 13.99 o -5 9 2 580.39 630.90 16.09 o -3 9 2 2503.53 2540.01 73.93 o -1 9 2 39.88 27.71 20.44 o 1 9 2 2691.61 2656.95 73.83 o 3 9 2 218.48 225.60 10.35 o 5 9 2 207.69 231.51 19.29 o 7 9 2 56.69 48.25 26.72 o 9 9 2 41.94 39.36 20.39 o 11 9 2 2.58 6.96 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