#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231070.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_2231070_Fobs loop_ _publ_author_name 'Boulcina, Raouf' 'Fantazi, Boubakeur' 'Bouacida, Sofiane' 'Roisnel, Thierry' 'Debache, Abdelmadjid' _publ_section_title ; 2-Hydroxy-N-(4-methoxybenzyl)-4-nitroanilinium chloride ; _journal_coeditor_code FB2237 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2164 _journal_page_last o2165 _journal_volume 67 _journal_year 2011 _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 108.655 _cell_angle_gamma 90.000 _cell_length_a 32.1166 _cell_length_b 7.4888 _cell_length_c 13.0907 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file fb2237Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.57 _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 6 0 0 3484.96 3165.08 155.12 o 8 0 0 50088.00 47126.76 967.74 o 10 0 0 27493.85 26706.57 548.53 o 12 0 0 8214.37 7326.97 167.55 o 14 0 0 604.71 515.30 45.64 o 16 0 0 1700.98 1856.67 63.14 o 18 0 0 697.10 756.82 41.64 o 20 0 0 8734.52 8573.33 213.69 o 22 0 0 4437.06 4610.04 137.15 o 24 0 0 8126.49 8118.44 246.85 o 26 0 0 1268.27 1224.06 120.66 o 28 0 0 4447.22 4453.11 170.24 o 30 0 0 3523.63 3494.98 213.84 o 32 0 0 868.44 687.28 105.87 o 34 0 0 803.13 629.39 110.90 o 36 0 0 212.90 139.49 78.39 o 38 0 0 233.52 239.79 96.53 o 3 1 0 627.40 539.83 14.77 o 5 1 0 7513.61 7393.28 100.23 o 7 1 0 3491.22 3280.23 54.59 o 9 1 0 541.64 562.54 17.26 o 11 1 0 189.76 189.16 16.77 o 13 1 0 7364.32 7565.93 119.47 o 15 1 0 194.85 250.85 19.71 o 17 1 0 822.53 826.83 30.34 o 19 1 0 896.55 935.67 36.74 o 21 1 0 3225.38 3297.94 76.63 o 23 1 0 47.57 42.60 14.49 o 25 1 0 2260.37 2454.61 84.16 o 27 1 0 984.32 994.30 51.90 o 29 1 0 209.34 249.63 48.33 o 31 1 0 17.47 -25.34 28.82 o 33 1 0 538.06 607.63 74.42 o 35 1 0 40.03 104.36 48.76 o 37 1 0 480.36 538.32 86.97 o 39 1 0 20.26 73.04 55.38 o 0 2 0 14344.87 14781.17 274.89 o 2 2 0 99287.00 95361.03 1086.54 o 4 2 0 934.82 930.40 37.18 o 6 2 0 21248.86 20933.57 240.27 o 8 2 0 10940.35 10522.08 138.12 o 10 2 0 4545.62 4034.09 68.94 o 12 2 0 3454.73 3050.09 58.28 o 14 2 0 4080.48 4253.12 69.52 o 16 2 0 440.06 412.68 17.08 o 18 2 0 1027.68 1051.49 55.58 o 20 2 0 2880.62 2831.98 72.16 o 22 2 0 4624.56 4512.42 104.83 o 24 2 0 450.33 482.50 36.17 o 26 2 0 55.94 61.89 22.89 o 28 2 0 28.46 31.49 30.40 o 30 2 0 1196.44 1490.65 297.05 o 32 2 0 45.11 24.27 35.04 o 34 2 0 439.12 462.85 73.72 o 36 2 0 400.74 510.32 199.68 o 38 2 0 358.32 364.81 74.82 o 1 3 0 3103.16 2913.72 53.59 o 3 3 0 7177.36 6736.16 99.35 o 5 3 0 149.84 172.82 21.28 o 7 3 0 119.39 128.58 14.21 o 9 3 0 259.39 248.12 17.16 o 11 3 0 3209.09 3211.89 65.61 o 13 3 0 14925.79 15161.49 216.06 o 15 3 0 14.55 7.46 8.47 o 17 3 0 355.86 309.19 23.51 o 19 3 0 567.51 572.28 30.45 o 21 3 0 1432.93 1507.40 77.63 o 23 3 0 2713.16 2793.19 86.61 o 25 3 0 797.36 867.88 57.21 o 27 3 0 69.71 48.51 33.18 o 29 3 0 708.07 537.45 71.62 o 31 3 0 141.05 82.14 42.42 o 33 3 0 0.26 25.72 40.17 o 35 3 0 1001.59 1096.54 108.37 o 37 3 0 581.84 625.96 96.67 o 0 4 0 12317.34 12455.59 228.22 o 2 4 0 3159.70 3174.82 64.39 o 4 4 0 9190.05 9162.43 143.36 o 6 4 0 5089.55 5009.31 92.12 o 8 4 0 2.97 -5.54 8.85 o 10 4 0 284.75 328.77 21.65 o 12 4 0 613.31 619.21 34.20 o 14 4 0 1062.37 1154.98 51.31 o 16 4 0 289.54 292.85 25.55 o 18 4 0 164.15 97.78 29.78 o 20 4 0 1.47 20.40 16.61 o 22 4 0 264.44 296.08 36.13 o 24 4 0 142.31 86.75 55.63 o 26 4 0 1006.17 1060.89 96.43 o 28 4 0 401.65 346.98 66.52 o 30 4 0 717.44 577.88 82.00 o 32 4 0 302.54 132.97 90.46 o 34 4 0 15.19 44.72 47.45 o 36 4 0 411.98 563.69 121.64 o 1 5 0 4606.91 4658.70 93.81 o 3 5 0 1954.81 1897.56 62.82 o 5 5 0 29.55 34.45 16.65 o 7 5 0 32.98 54.21 17.79 o 9 5 0 1149.94 1076.48 57.27 o 11 5 0 6314.32 6516.70 135.56 o 13 5 0 492.77 393.77 35.63 o 15 5 0 1821.33 1673.34 64.35 o 17 5 0 0.80 4.48 18.74 o 19 5 0 310.78 356.07 51.56 o 21 5 0 1012.67 993.92 102.84 o 23 5 0 2307.02 2558.79 153.72 o 25 5 0 422.09 307.88 66.96 o 27 5 0 1.94 -29.13 36.21 o 29 5 0 366.74 283.70 109.57 o 31 5 0 78.10 12.61 52.07 o 33 5 0 362.14 271.13 76.27 o 0 6 0 192.00 196.61 44.24 o 2 6 0 3229.41 3214.75 81.96 o 4 6 0 0.11 22.36 14.73 o 6 6 0 3538.87 3541.71 105.34 o 8 6 0 1.11 -7.53 15.95 o 10 6 0 0.37 -12.31 16.25 o 12 6 0 40.75 55.05 20.69 o 14 6 0 768.19 756.66 60.02 o 16 6 0 133.14 208.02 94.58 o 18 6 0 0.63 -12.17 33.51 o 20 6 0 112.56 53.07 41.70 o 22 6 0 1052.74 814.79 183.29 o 24 6 0 67.82 48.57 49.68 o 26 6 0 47.67 157.59 95.27 o 28 6 0 7.38 41.96 51.26 o 30 6 0 131.79 41.93 55.76 o 1 7 0 1067.95 1086.18 88.94 o 3 7 0 8.72 11.57 24.20 o 5 7 0 289.55 218.41 49.66 o 7 7 0 17.80 38.14 29.98 o 9 7 0 1656.68 1682.78 163.03 o 11 7 0 242.70 182.56 51.63 o 13 7 0 107.70 100.24 54.05 o 15 7 0 93.99 149.16 58.08 o 17 7 0 36.57 53.33 47.01 o 19 7 0 27.43 -8.86 54.61 o 21 7 0 252.50 82.70 56.07 o 23 7 0 494.47 550.64 137.33 o 25 7 0 81.95 79.93 119.96 o 27 7 0 33.08 44.08 102.39 o 0 8 0 2026.26 2389.92 249.13 o 2 8 0 654.01 588.18 96.40 o 4 8 0 2.26 49.71 50.08 o 6 8 0 195.30 116.91 74.11 o 8 8 0 149.64 98.03 45.45 o 10 8 0 42.72 32.72 50.21 o 12 8 0 632.71 668.23 107.62 o 14 8 0 356.62 344.78 86.25 o 16 8 0 40.83 13.69 54.91 o 18 8 0 0.55 30.41 56.94 o 20 8 0 21.61 5.86 58.20 o 22 8 0 219.45 429.50 149.81 o 1 9 0 264.79 319.71 86.05 o 3 9 0 0.50 -5.61 56.41 o 5 9 0 93.62 35.57 85.51 o 7 9 0 29.18 29.99 80.63 o 9 9 0 0.91 -14.65 80.91 o 11 9 0 9.45 -47.43 74.77 o 13 9 0 23.87 6.00 83.83 o -39 1 1 1150.76 1388.49 124.60 o -37 1 1 427.69 446.34 77.28 o -35 1 1 17.85 59.09 43.49 o -33 1 1 745.01 583.28 79.33 o -31 1 1 2710.43 2628.89 137.99 o -29 1 1 143.68 174.59 45.24 o -27 1 1 388.62 366.58 37.70 o -25 1 1 99.76 109.75 23.04 o -23 1 1 59.07 65.80 17.71 o -21 1 1 212.92 222.04 21.86 o -19 1 1 2852.90 2673.97 71.95 o -17 1 1 184.83 140.09 15.57 o -15 1 1 4810.31 4899.79 75.13 o -13 1 1 5736.70 5900.10 86.26 o -11 1 1 1688.48 1734.65 36.07 o -9 1 1 179.79 209.24 9.42 o -7 1 1 8329.99 8712.20 102.14 o -5 1 1 40.13 -4.43 5.07 o -3 1 1 698.93 533.26 13.38 o -1 1 1 5179.82 5080.18 70.67 o 1 1 1 5786.65 5133.61 75.02 o 3 1 1 29178.90 27000.18 469.33 o 5 1 1 4515.78 4737.12 155.70 o 7 1 1 15343.71 15174.90 322.65 o 9 1 1 6407.04 6504.40 154.14 o 11 1 1 24684.59 24562.77 513.70 o 13 1 1 4540.29 4505.33 120.62 o 15 1 1 5583.59 5889.29 137.85 o 17 1 1 6160.42 6536.89 153.45 o 19 1 1 5176.13 5513.28 139.57 o 21 1 1 4919.09 5000.46 97.50 o 23 1 1 5525.05 5638.36 117.96 o 25 1 1 4.12 -12.85 13.96 o 27 1 1 8410.56 8700.92 213.30 o 29 1 1 4615.67 4272.59 166.14 o 31 1 1 1512.56 2071.70 146.40 o 33 1 1 13.22 40.22 55.31 o 35 1 1 31.14 -16.99 38.64 o 37 1 1 72.73 83.42 56.08 o -38 2 1 263.82 291.47 72.56 o -36 2 1 5.72 42.75 47.73 o -34 2 1 124.33 34.15 41.85 o -32 2 1 643.77 738.12 85.16 o -30 2 1 2079.09 1879.78 120.97 o -28 2 1 5.49 -2.40 28.39 o -26 2 1 201.01 177.35 27.72 o -24 2 1 263.44 182.57 32.93 o -22 2 1 0.45 -4.17 13.63 o -20 2 1 1616.34 1650.65 53.68 o -18 2 1 677.62 615.32 25.04 o -16 2 1 3575.26 3783.89 67.92 o -14 2 1 1914.47 1702.16 56.10 o -12 2 1 3039.04 3136.81 57.74 o -10 2 1 88.29 89.79 9.60 o -8 2 1 450.73 512.05 18.36 o -6 2 1 19052.80 19051.17 221.26 o -4 2 1 37675.32 37205.78 462.32 o -2 2 1 20495.32 20620.51 264.46 o 0 2 1 136581.38 133815.09 1520.31 o 2 2 1 56069.50 55289.61 636.90 o 4 2 1 16188.22 17112.24 196.23 o 6 2 1 3816.91 3878.54 67.82 o 8 2 1 1556.78 1546.67 53.82 o 10 2 1 1304.71 1310.08 39.43 o 12 2 1 2564.47 2918.44 52.23 o 14 2 1 2269.62 2256.42 64.63 o 16 2 1 4207.07 4466.99 87.39 o 18 2 1 3503.63 3330.96 72.51 o 20 2 1 1000.42 1017.37 51.57 o 22 2 1 332.84 354.86 27.05 o 24 2 1 4222.31 4343.81 111.12 o 26 2 1 8111.73 8298.39 243.07 o 28 2 1 771.80 833.41 123.87 o 30 2 1 490.53 483.82 61.80 o 32 2 1 676.66 714.48 75.82 o 34 2 1 125.70 68.85 41.98 o 36 2 1 10.52 2.87 40.22 o -37 3 1 47.08 70.14 49.63 o -35 3 1 0.48 4.16 40.11 o -33 3 1 1788.68 1602.05 125.01 o -31 3 1 352.64 405.57 70.70 o -29 3 1 189.63 63.11 39.27 o -27 3 1 0.22 3.04 29.68 o -25 3 1 776.33 842.64 56.33 o -23 3 1 804.35 944.40 68.73 o -21 3 1 865.23 844.02 38.14 o -19 3 1 771.53 814.30 36.92 o -17 3 1 1884.31 1864.85 52.32 o -15 3 1 3.83 -3.12 10.42 o -13 3 1 1352.12 1429.12 37.43 o -11 3 1 5659.40 5878.28 86.37 o -9 3 1 5480.71 5408.94 85.92 o -7 3 1 1316.50 1349.63 30.65 o -5 3 1 152.25 71.56 12.21 o -3 3 1 23429.23 23054.05 302.33 o -1 3 1 951.33 861.22 25.86 o 1 3 1 539.18 486.24 20.86 o 3 3 1 6810.91 6701.96 97.93 o 5 3 1 1229.45 1297.46 32.93 o 7 3 1 1119.84 1054.29 25.94 o 9 3 1 14074.76 14015.40 209.57 o 11 3 1 452.66 419.99 24.07 o 13 3 1 61.18 45.70 10.43 o 15 3 1 35.15 43.04 12.61 o 17 3 1 614.50 621.46 27.95 o 19 3 1 2191.18 2234.30 65.78 o 21 3 1 3840.32 3808.80 98.78 o 23 3 1 31.23 29.92 19.20 o 25 3 1 471.92 492.05 46.48 o 27 3 1 3.55 8.03 30.20 o 29 3 1 2220.82 2495.56 134.33 o 31 3 1 190.65 195.65 52.31 o 33 3 1 5.70 -8.68 38.62 o 35 3 1 5.70 3.16 41.59 o -36 4 1 613.18 831.92 109.34 o -34 4 1 75.72 97.65 55.97 o -32 4 1 1138.70 1240.11 122.96 o -30 4 1 1274.19 1538.62 199.06 o -28 4 1 2331.16 2163.83 142.21 o -26 4 1 135.11 107.48 39.38 o -24 4 1 26.13 36.33 30.17 o -22 4 1 167.25 158.33 28.78 o -20 4 1 1295.96 1321.06 59.37 o -18 4 1 2495.80 2577.43 71.95 o -16 4 1 3115.45 3155.86 78.86 o -14 4 1 1180.17 1144.39 37.21 o -12 4 1 143.02 162.36 17.74 o -10 4 1 4041.37 4243.92 88.52 o -8 4 1 2433.00 2382.62 51.13 o -6 4 1 4284.71 4470.59 86.10 o -4 4 1 3436.03 3439.04 71.62 o -2 4 1 6001.88 5860.09 109.46 o 0 4 1 1868.05 2021.39 49.26 o 2 4 1 5081.70 5014.29 96.43 o 4 4 1 18642.47 18290.14 237.94 o 6 4 1 10054.73 10250.16 216.90 o 8 4 1 1839.18 1884.02 49.39 o 10 4 1 9.81 -4.71 12.48 o 12 4 1 218.43 197.71 23.74 o 14 4 1 34.40 37.84 15.62 o 16 4 1 821.99 848.90 66.49 o 18 4 1 93.91 62.87 17.72 o 20 4 1 3579.85 3994.33 109.37 o 22 4 1 3754.48 3710.71 117.80 o 24 4 1 795.97 826.85 71.04 o 26 4 1 0.25 10.73 34.62 o 28 4 1 2356.80 2481.38 142.14 o 30 4 1 1546.73 1730.40 124.76 o 32 4 1 0.43 31.68 41.68 o 34 4 1 97.59 42.20 50.46 o -33 5 1 1432.71 1384.76 143.54 o -31 5 1 921.67 886.26 113.43 o -29 5 1 29.56 55.37 54.26 o -27 5 1 317.52 304.20 70.82 o -25 5 1 4.24 -22.03 36.53 o -23 5 1 627.71 605.52 77.66 o -21 5 1 513.84 652.99 60.92 o -19 5 1 2.57 20.93 23.05 o -17 5 1 141.50 160.68 36.59 o -15 5 1 19.53 13.11 16.71 o -13 5 1 508.98 524.51 32.13 o -11 5 1 530.46 503.65 33.22 o -9 5 1 7670.23 7828.18 181.09 o -7 5 1 9.90 18.31 16.21 o -5 5 1 4422.56 4441.92 105.21 o -3 5 1 240.08 191.57 25.06 o -1 5 1 1134.52 1008.70 81.06 o 1 5 1 177.82 158.24 26.07 o 3 5 1 1167.47 1222.43 58.55 o 5 5 1 112.54 79.60 21.00 o 7 5 1 691.25 629.94 40.36 o 9 5 1 119.68 91.86 21.03 o 11 5 1 0.12 17.28 19.95 o 13 5 1 14.10 -8.76 18.95 o 15 5 1 364.08 372.48 42.20 o 17 5 1 130.50 134.34 30.07 o 19 5 1 166.72 93.51 35.69 o 21 5 1 280.52 272.03 49.24 o 23 5 1 126.55 61.63 34.98 o 25 5 1 1.80 -26.39 35.36 o 27 5 1 32.46 59.03 42.53 o 29 5 1 463.89 501.10 119.20 o 31 5 1 32.36 52.01 54.03 o 33 5 1 1.00 37.10 69.89 o -30 6 1 1398.09 1532.39 156.58 o -28 6 1 864.92 843.06 114.91 o -26 6 1 247.34 185.04 64.80 o -24 6 1 47.46 -26.29 40.34 o -22 6 1 347.34 429.29 122.26 o -20 6 1 863.04 917.59 91.88 o -18 6 1 1002.66 1150.01 96.71 o -16 6 1 550.18 540.65 58.78 o -14 6 1 348.04 357.09 34.82 o -12 6 1 47.65 69.22 26.37 o -10 6 1 2840.79 2927.03 112.54 o -8 6 1 60.30 79.91 25.10 o -6 6 1 149.36 168.66 30.21 o -4 6 1 895.67 998.45 58.12 o -2 6 1 389.31 378.35 36.97 o 0 6 1 120.53 95.22 33.05 o 2 6 1 353.23 365.46 47.75 o 4 6 1 262.11 297.42 37.19 o 6 6 1 3661.04 3477.38 106.52 o 8 6 1 1012.10 1166.63 78.00 o 10 6 1 24.09 -5.89 21.09 o 12 6 1 55.69 34.28 27.74 o 14 6 1 3.66 -20.88 25.33 o 16 6 1 880.60 898.54 119.75 o 18 6 1 280.13 350.05 68.71 o 20 6 1 659.90 717.33 95.35 o 22 6 1 561.28 674.91 94.94 o 24 6 1 90.77 79.81 52.11 o 26 6 1 35.12 92.32 53.36 o 28 6 1 325.30 403.07 87.55 o 30 6 1 932.36 876.71 149.54 o -27 7 1 53.83 159.48 71.69 o -25 7 1 239.97 186.56 118.08 o -23 7 1 6.34 8.97 46.92 o -21 7 1 641.63 699.78 106.50 o -19 7 1 446.95 278.03 75.70 o -17 7 1 635.74 744.56 87.30 o -15 7 1 550.43 478.06 70.41 o -13 7 1 233.77 194.60 61.04 o -11 7 1 196.11 176.41 42.05 o -9 7 1 2638.09 2710.41 116.73 o -7 7 1 141.37 232.81 42.26 o -5 7 1 123.58 98.64 32.20 o -3 7 1 111.19 138.41 32.42 o -1 7 1 173.65 130.35 63.98 o 1 7 1 2.30 23.13 23.75 o 3 7 1 717.85 822.35 57.43 o 5 7 1 145.27 100.29 41.69 o 7 7 1 178.10 265.46 53.12 o 9 7 1 999.95 925.92 88.87 o 11 7 1 45.31 40.27 46.74 o 13 7 1 127.92 139.42 57.41 o 15 7 1 111.25 81.56 49.31 o 17 7 1 124.36 162.25 61.05 o 19 7 1 286.32 172.18 83.70 o 21 7 1 668.07 642.75 103.03 o 23 7 1 159.28 97.15 91.51 o 25 7 1 89.76 80.64 62.07 o -22 8 1 203.01 243.15 85.90 o -20 8 1 17.32 103.92 68.67 o -18 8 1 166.28 63.88 64.04 o -16 8 1 108.24 63.49 61.73 o -14 8 1 73.57 25.82 53.48 o -12 8 1 96.17 37.94 59.91 o -10 8 1 2.29 5.67 40.39 o -8 8 1 31.84 -8.03 38.14 o -6 8 1 145.02 85.33 58.50 o -4 8 1 34.33 48.86 50.39 o -2 8 1 37.56 104.23 57.53 o 0 8 1 8.54 63.65 48.88 o 2 8 1 168.40 100.81 56.91 o 4 8 1 99.97 87.54 46.26 o 6 8 1 31.52 13.45 38.78 o 8 8 1 206.36 182.03 69.56 o 10 8 1 0.08 -2.89 53.28 o 12 8 1 19.69 -42.17 46.54 o 14 8 1 4.93 16.50 81.11 o 16 8 1 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