#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229747.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_2229747_Fobs loop_ _publ_author_name 'Li, Jian' _publ_section_title ; 2-Methylanilinium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol monosolvate ; _journal_coeditor_code LH5212 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o900 _journal_volume 67 _journal_year 2011 _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 90.371 _cell_angle_gamma 90.000 _cell_length_a 8.1909 _cell_length_b 13.5551 _cell_length_c 19.5082 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file lh5212Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110122f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.92 _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 2723.98 3148.87 113.70 o 3 0 0 5081.05 4787.71 172.72 o 4 0 0 2932.90 2996.43 143.63 o 5 0 0 1384.13 1404.16 117.76 o 6 0 0 10193.97 10847.84 385.86 o 7 0 0 3047.26 2962.02 185.45 o 8 0 0 176.32 -45.59 134.96 o 1 1 0 34925.03 33447.15 975.78 o 2 1 0 44277.23 44862.57 1398.78 o 3 1 0 7.35 28.23 40.63 o 4 1 0 799.88 875.39 67.97 o 5 1 0 899.37 1004.62 78.77 o 6 1 0 291.00 288.84 76.88 o 7 1 0 513.34 621.84 114.61 o 8 1 0 486.79 644.04 159.58 o 9 1 0 54.43 -5.87 134.12 o 0 2 0 1504.60 1593.67 65.73 o 1 2 0 3035.22 3108.52 107.97 o 2 2 0 29498.66 30578.11 507.36 o 3 2 0 65909.06 63522.32 2304.91 o 4 2 0 20409.38 20689.45 451.05 o 5 2 0 858.65 1070.49 112.86 o 6 2 0 3.76 -5.03 76.12 o 7 2 0 1.23 58.22 90.86 o 8 2 0 190.90 107.54 102.78 o 1 3 0 22845.76 23728.80 305.85 o 2 3 0 3108.80 3207.44 63.28 o 3 3 0 850.13 868.72 43.95 o 4 3 0 15564.46 15108.21 347.19 o 5 3 0 1487.63 1542.04 71.82 o 6 3 0 14.45 72.60 62.96 o 7 3 0 1384.84 1598.60 95.27 o 8 3 0 355.80 392.02 176.64 o 9 3 0 34.95 193.76 147.83 o 0 4 0 2145.26 2138.22 92.66 o 1 4 0 1794.51 1757.17 43.33 o 2 4 0 1089.42 1140.09 44.11 o 3 4 0 888.38 891.78 58.96 o 4 4 0 1945.43 1908.01 94.46 o 5 4 0 276.70 306.98 56.44 o 6 4 0 15.00 102.34 64.20 o 7 4 0 0.51 3.80 103.64 o 8 4 0 702.87 975.88 153.14 o 9 4 0 767.91 1058.04 176.76 o 1 5 0 558.48 642.16 50.61 o 2 5 0 10618.46 10840.32 286.05 o 3 5 0 1561.68 1587.12 57.17 o 4 5 0 9804.58 9927.04 436.88 o 5 5 0 1656.75 1583.12 78.10 o 6 5 0 97.18 96.64 67.20 o 7 5 0 1120.29 1718.74 182.70 o 8 5 0 257.32 379.46 156.59 o 9 5 0 0.92 64.26 165.50 o 0 6 0 6426.96 7473.42 182.21 o 1 6 0 2370.25 2653.23 73.35 o 2 6 0 236.60 237.33 31.67 o 3 6 0 8024.62 8233.71 219.79 o 4 6 0 1062.19 1204.35 65.01 o 5 6 0 68.07 48.87 54.67 o 6 6 0 304.71 394.88 89.87 o 7 6 0 0.38 49.67 138.33 o 8 6 0 3.07 -209.44 161.19 o 9 6 0 98.76 192.75 278.52 o 1 7 0 30564.45 31437.60 612.85 o 2 7 0 529.86 496.83 40.43 o 3 7 0 201.82 194.80 40.16 o 4 7 0 4.47 -23.82 53.69 o 5 7 0 622.63 483.98 147.37 o 6 7 0 1984.81 2164.99 194.65 o 7 7 0 291.50 530.05 158.12 o 8 7 0 508.35 681.66 181.84 o 0 8 0 2009.27 2015.50 109.44 o 1 8 0 371.97 436.88 51.12 o 2 8 0 15652.23 16084.34 733.76 o 3 8 0 3129.67 3295.18 99.42 o 4 8 0 2016.78 2085.01 96.77 o 5 8 0 1088.54 1297.87 105.93 o 6 8 0 629.99 554.81 174.19 o 7 8 0 511.00 348.60 186.78 o 8 8 0 92.84 52.75 178.31 o 1 9 0 1437.61 1657.81 74.90 o 2 9 0 3086.22 3235.02 174.12 o 3 9 0 1161.49 1219.23 94.66 o 4 9 0 2018.93 2119.07 97.20 o 5 9 0 1328.02 1427.57 116.36 o 6 9 0 441.10 93.35 125.16 o 7 9 0 149.35 -22.31 147.72 o 8 9 0 1.56 -181.37 175.19 o 0 10 0 3839.10 3694.47 152.97 o 1 10 0 16042.66 16206.75 276.37 o 2 10 0 13267.74 14596.05 501.02 o 3 10 0 6.01 -56.58 79.67 o 4 10 0 920.13 952.04 111.25 o 5 10 0 5506.53 5798.88 194.89 o 6 10 0 524.70 522.43 181.46 o 7 10 0 132.84 105.56 143.34 o 1 11 0 1.57 -58.03 77.30 o 2 11 0 438.78 622.63 97.92 o 3 11 0 26.68 -48.87 94.88 o 4 11 0 85.72 75.12 100.30 o 5 11 0 149.25 46.77 183.49 o 6 11 0 269.86 212.31 276.50 o 7 11 0 36.23 11.28 145.50 o 0 12 0 2963.45 3414.32 249.22 o 1 12 0 6739.87 6993.20 195.19 o 2 12 0 9038.38 9347.38 235.35 o 3 12 0 83.92 167.47 99.93 o 4 12 0 36.62 84.12 103.81 o 5 12 0 1297.66 830.04 586.91 o 6 12 0 88.42 -10.31 116.47 o 1 13 0 11.00 26.96 130.86 o 2 13 0 2326.94 2607.91 327.90 o 3 13 0 1264.17 1244.99 127.56 o 4 13 0 22.39 19.90 115.37 o 5 13 0 118.37 6.15 116.76 o 0 14 0 304.13 741.80 246.43 o 1 14 0 231.13 189.85 150.21 o 2 14 0 1381.89 1873.70 805.02 o 3 14 0 253.54 269.56 110.55 o 4 14 0 235.92 46.76 114.91 o 1 15 0 710.23 871.38 186.47 o 2 15 0 47.87 94.51 135.46 o 3 15 0 473.08 201.53 191.46 o 0 16 0 154.95 262.79 282.65 o 1 16 0 169.08 443.51 193.65 o -8 1 1 0.84 48.69 138.18 o -7 1 1 1167.88 1159.28 110.00 o -6 1 1 4091.62 3782.38 140.16 o -5 1 1 1495.02 1530.81 85.12 o -4 1 1 2752.41 3131.84 103.35 o -3 1 1 4499.08 4905.35 124.42 o -2 1 1 4655.07 4838.93 115.76 o -1 1 1 44511.30 41134.57 784.81 o 1 1 1 186.53 179.94 14.50 o 2 1 1 64006.84 61387.47 2060.72 o 3 1 1 16696.58 17147.64 607.82 o 4 1 1 462.15 470.81 56.62 o 5 1 1 12628.66 12317.19 292.60 o 6 1 1 9564.38 9381.49 358.31 o 7 1 1 8.53 86.91 92.75 o 8 1 1 389.23 471.52 104.24 o 9 1 1 399.91 486.01 113.62 o -9 2 1 393.15 642.32 147.10 o -8 2 1 253.86 519.99 170.35 o -7 2 1 177.57 163.66 91.29 o -6 2 1 27.37 9.62 70.62 o -5 2 1 907.86 1260.07 87.41 o -4 2 1 3759.73 4210.65 257.55 o -3 2 1 10650.41 11094.94 199.64 o -2 2 1 108771.84 100548.44 3316.92 o -1 2 1 690.27 914.12 41.99 o 0 2 1 1326.47 1337.94 30.14 o 1 2 1 7893.99 8089.26 145.13 o 2 2 1 10655.28 11030.17 166.78 o 3 2 1 4910.27 4882.39 223.35 o 4 2 1 5883.58 5862.17 159.75 o 5 2 1 6790.27 7059.32 203.98 o 6 2 1 75.00 184.18 80.23 o 7 2 1 72.23 6.08 95.22 o 8 2 1 437.08 661.36 172.65 o -9 3 1 928.80 1086.15 160.88 o -8 3 1 856.81 1125.33 148.23 o -7 3 1 1296.55 1377.54 93.78 o -6 3 1 2338.32 2188.43 90.84 o -5 3 1 1342.27 1363.91 69.82 o -4 3 1 21346.44 21412.76 659.79 o -3 3 1 48.79 47.47 30.65 o -2 3 1 484.29 557.51 36.07 o -1 3 1 1141.02 1298.55 37.41 o 0 3 1 58.20 79.64 15.63 o 1 3 1 10751.37 10598.32 161.69 o 2 3 1 59934.27 57251.30 1221.73 o 3 3 1 22431.52 22134.59 397.23 o 4 3 1 46.30 122.35 38.71 o 5 3 1 694.26 661.72 57.19 o 6 3 1 663.17 794.15 71.06 o 7 3 1 368.55 461.69 103.83 o 8 3 1 92.23 193.31 116.16 o 9 3 1 495.45 947.53 213.70 o -9 4 1 32.26 17.47 197.55 o -8 4 1 152.23 295.09 140.90 o -7 4 1 116.06 223.03 85.35 o -6 4 1 4836.50 4862.67 255.34 o -5 4 1 11187.99 11799.84 512.25 o -4 4 1 79.72 128.00 40.83 o -3 4 1 1004.80 1096.98 46.09 o -2 4 1 490.46 480.50 26.81 o -1 4 1 7658.54 7613.26 177.94 o 0 4 1 15599.72 15990.97 238.59 o 1 4 1 68486.23 64873.34 1050.23 o 2 4 1 18907.93 19266.22 449.23 o 3 4 1 8872.77 8698.10 175.08 o 4 4 1 8.27 34.23 40.16 o 5 4 1 2856.14 2835.86 125.89 o 6 4 1 352.87 547.45 68.92 o 7 4 1 424.23 518.62 117.48 o 8 4 1 526.50 619.11 132.36 o 9 4 1 219.24 173.84 193.42 o -9 5 1 88.79 243.71 169.33 o -8 5 1 39.67 147.38 140.64 o -7 5 1 48.79 142.42 130.76 o -6 5 1 142.86 139.55 63.58 o -5 5 1 242.75 313.95 55.27 o -4 5 1 745.41 960.98 86.22 o -3 5 1 722.14 751.96 45.60 o -2 5 1 26200.20 26961.42 538.57 o -1 5 1 43491.63 43125.65 1201.27 o 0 5 1 4882.66 4951.43 91.40 o 1 5 1 4253.38 4200.17 191.39 o 2 5 1 70.94 81.62 27.45 o 3 5 1 17.95 29.27 32.49 o 4 5 1 3440.39 3621.43 144.05 o 5 5 1 4380.24 4572.51 220.80 o 6 5 1 1172.61 1612.82 124.04 o 7 5 1 15.30 9.10 114.89 o 8 5 1 1007.72 1192.28 219.99 o 9 5 1 443.45 389.88 176.04 o -9 6 1 154.27 16.94 169.62 o -8 6 1 156.97 357.38 233.70 o -7 6 1 515.20 571.30 145.62 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33.51 113.73 163.96 o 0 15 1 916.40 1386.89 253.07 o 1 15 1 1100.89 1306.58 194.54 o 2 15 1 36.45 -23.94 160.38 o 3 15 1 140.29 67.60 153.25 o -1 16 1 1295.45 1156.63 398.03 o 0 16 1 1962.62 2263.49 320.20 o 1 16 1 86.02 350.14 194.01 o -9 0 2 111.85 -98.74 146.71 o -6 0 2 4950.49 5264.07 228.95 o -5 0 2 6418.36 6230.62 233.84 o -4 0 2 15046.64 14752.78 458.87 o -3 0 2 105.08 248.25 48.95 o -2 0 2 26258.54 27664.49 561.73 o -1 0 2 36870.32 37859.49 1057.74 o 1 0 2 296.59 480.41 47.55 o 2 0 2 4413.55 4687.02 162.51 o 3 0 2 2540.39 2770.56 125.17 o 4 0 2 7356.48 7649.74 270.20 o 5 0 2 9291.95 9147.89 327.82 o 6 0 2 1052.41 1205.84 144.19 o 7 0 2 615.93 527.54 134.12 o 8 0 2 79.36 -78.88 144.61 o 9 0 2 49.85 32.17 149.79 o -9 1 2 7.88 -73.70 185.73 o -8 1 2 906.34 1215.93 126.93 o -7 1 2 896.42 1027.91 102.85 o -6 1 2 263.64 379.72 75.92 o -5 1 2 837.59 1020.02 74.83 o -4 1 2 1210.21 1244.86 106.57 o -3 1 2 3536.95 3729.24 197.83 o -2 1 2 34525.51 35916.01 729.60 o -1 1 2 11852.80 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