#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237328.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_2237328_Fobs loop_ _publ_author_name 'Naz, Syeda Sohaila' 'Islam, Nazar Ul' 'Tahir, M. Nawaz' 'Shah, Muhammad Raza' _publ_section_title ; Methyl 2,4-dihydroxy-5-(4-nitrobenzamido)benzoate ; _journal_coeditor_code HB7022 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o207 _journal_volume 69 _journal_year 2013 _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 111.737 _cell_angle_gamma 90.000 _cell_length_a 30.4121 _cell_length_b 6.9325 _cell_length_c 14.9357 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hb7022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5am_4n_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 484.85 _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 1626.25 1524.92 28.69 o 4 0 0 1056.76 1107.75 29.47 o 6 0 0 24206.18 22610.82 295.70 o 8 0 0 21184.04 20605.04 217.68 o 10 0 0 610.80 535.63 26.29 o 12 0 0 23321.78 23910.62 260.42 o 14 0 0 3006.01 3455.31 67.17 o 16 0 0 8.22 44.44 19.93 o 18 0 0 2094.96 2058.67 71.94 o 20 0 0 812.14 844.79 55.04 o 22 0 0 5985.16 6262.99 165.27 o 24 0 0 5908.61 5583.09 141.86 o 26 0 0 3848.21 3858.67 164.42 o 28 0 0 128.41 58.72 92.60 o 30 0 0 376.27 634.62 160.35 o 32 0 0 36.85 266.50 137.76 o 34 0 0 142.29 359.09 155.83 o 1 1 0 452.28 347.70 12.63 o 3 1 0 4475.58 4341.63 47.83 o 5 1 0 9789.31 9018.82 106.92 o 7 1 0 3071.29 2961.87 53.92 o 9 1 0 7432.66 6968.62 75.56 o 11 1 0 3873.06 3727.54 48.10 o 13 1 0 21048.13 21751.73 197.65 o 15 1 0 379.21 422.81 23.69 o 17 1 0 151.30 138.86 22.64 o 19 1 0 1818.66 1673.80 63.21 o 21 1 0 176.85 194.94 27.91 o 23 1 0 1450.98 1416.69 83.33 o 25 1 0 7598.09 7651.16 177.45 o 27 1 0 757.65 741.13 143.81 o 29 1 0 128.71 104.02 57.38 o 31 1 0 323.27 448.78 104.18 o 33 1 0 6.08 11.71 82.14 o 0 2 0 89451.85 85397.26 1232.70 o 2 2 0 126866.52 119832.12 1034.45 o 4 2 0 1203.38 1019.34 28.73 o 6 2 0 10521.18 10232.16 100.36 o 8 2 0 1553.85 1514.44 40.97 o 10 2 0 8047.84 8408.32 128.77 o 12 2 0 0.22 -13.85 21.50 o 14 2 0 702.61 645.07 36.42 o 16 2 0 1624.97 1806.69 78.27 o 18 2 0 1.13 -20.70 25.81 o 20 2 0 779.01 694.54 50.21 o 22 2 0 2141.78 2039.25 87.64 o 24 2 0 365.83 459.20 66.51 o 26 2 0 13.87 20.49 49.12 o 28 2 0 79.16 142.81 58.53 o 30 2 0 2.40 41.80 54.69 o 32 2 0 3.36 -15.30 67.02 o 1 3 0 306.94 339.53 18.42 o 3 3 0 3698.94 3389.73 60.42 o 5 3 0 5092.73 4917.54 67.32 o 7 3 0 5712.26 5282.95 97.02 o 9 3 0 16.94 40.02 15.53 o 11 3 0 5048.40 4971.45 99.76 o 13 3 0 16.07 23.93 24.72 o 15 3 0 3131.43 3220.45 105.23 o 17 3 0 598.99 603.01 40.96 o 19 3 0 457.00 475.37 48.31 o 21 3 0 1440.71 1484.55 73.74 o 23 3 0 1486.52 1362.12 102.14 o 25 3 0 32.04 31.39 49.91 o 27 3 0 961.24 648.44 104.52 o 29 3 0 593.39 634.40 108.69 o 31 3 0 2.80 -23.69 68.92 o 0 4 0 4526.85 4486.89 87.16 o 2 4 0 20894.92 19557.81 213.35 o 4 4 0 25779.42 24721.95 254.35 o 6 4 0 360.12 344.77 26.95 o 8 4 0 1328.08 1328.55 67.09 o 10 4 0 889.78 959.79 55.21 o 12 4 0 120.42 73.08 26.10 o 14 4 0 13.41 -0.91 25.03 o 16 4 0 1.88 -39.16 26.11 o 18 4 0 322.22 337.57 50.93 o 20 4 0 1673.90 1562.15 193.93 o 22 4 0 0.66 8.50 52.76 o 24 4 0 255.86 248.89 71.55 o 26 4 0 1277.49 1292.12 119.83 o 28 4 0 8.18 26.17 68.36 o 30 4 0 330.45 247.81 92.92 o 1 5 0 969.63 979.43 32.26 o 3 5 0 1.22 -12.34 19.09 o 5 5 0 9.80 -18.88 19.62 o 7 5 0 5.52 7.05 22.24 o 9 5 0 798.40 747.88 46.29 o 11 5 0 28.33 44.99 27.35 o 13 5 0 5.31 -34.99 58.68 o 15 5 0 183.02 199.10 55.20 o 17 5 0 55.14 61.15 50.74 o 19 5 0 27.26 49.93 53.18 o 21 5 0 1159.94 1136.30 109.80 o 23 5 0 53.25 -20.47 75.02 o 25 5 0 149.16 138.83 81.26 o 27 5 0 182.53 225.03 88.62 o 0 6 0 88.30 27.10 74.53 o 2 6 0 49.13 79.37 26.49 o 4 6 0 3799.72 3458.08 143.76 o 6 6 0 1587.86 1673.94 65.22 o 8 6 0 0.10 -45.95 30.63 o 10 6 0 26.98 49.39 42.45 o 12 6 0 0.27 16.22 48.19 o 14 6 0 12.17 -10.53 46.95 o 16 6 0 0.67 -44.58 48.84 o 18 6 0 334.21 248.27 68.64 o 20 6 0 207.87 349.46 84.25 o 22 6 0 184.93 206.63 85.08 o 24 6 0 16.61 5.17 72.71 o 1 7 0 2.71 32.76 91.47 o 3 7 0 26.33 43.63 34.72 o 5 7 0 24.23 -48.17 36.46 o 7 7 0 26.92 24.68 62.11 o 9 7 0 5.16 40.06 56.75 o 11 7 0 3.55 102.42 52.72 o 13 7 0 5.31 -4.98 75.70 o 15 7 0 95.58 71.69 72.71 o 17 7 0 5.87 39.85 81.30 o 19 7 0 653.05 600.72 108.50 o 0 8 0 14.54 85.82 106.15 o 2 8 0 60.12 -18.37 64.66 o 4 8 0 20.10 -22.58 99.37 o 6 8 0 871.58 643.66 171.64 o 8 8 0 28.99 7.78 57.78 o 10 8 0 33.99 -44.27 73.40 o 12 8 0 1.54 76.08 82.43 o -35 1 1 16.21 -48.59 86.76 o -33 1 1 16.48 12.93 78.94 o -31 1 1 5.87 -29.77 70.21 o -29 1 1 2.36 31.75 69.45 o -27 1 1 447.40 516.59 92.76 o -25 1 1 123.27 104.53 35.23 o -23 1 1 76.60 12.52 28.45 o -21 1 1 0.10 10.62 21.02 o -19 1 1 36.34 5.86 18.50 o -17 1 1 710.45 672.60 35.82 o -15 1 1 5645.02 5976.99 88.29 o -13 1 1 4050.90 4318.98 60.77 o -11 1 1 1178.65 1101.41 29.63 o -9 1 1 9327.32 8618.17 93.73 o -7 1 1 12828.29 11892.96 127.19 o -5 1 1 11515.08 10896.54 112.49 o -3 1 1 2.32 3.61 7.23 o -1 1 1 83.97 79.61 8.73 o 1 1 1 831.24 759.95 20.62 o 3 1 1 174.39 206.78 17.00 o 5 1 1 1636.47 1733.14 32.39 o 7 1 1 1376.91 1438.88 30.31 o 9 1 1 53.69 67.12 11.24 o 11 1 1 1337.29 1413.50 33.48 o 13 1 1 94.38 84.43 15.43 o 15 1 1 1079.42 1072.08 41.02 o 17 1 1 2701.42 2532.37 62.92 o 19 1 1 3125.91 3094.94 69.69 o 21 1 1 147.15 122.08 23.79 o 23 1 1 2811.64 2851.84 127.60 o 25 1 1 57.98 103.28 50.55 o 27 1 1 166.86 232.36 75.53 o 29 1 1 78.35 218.38 63.47 o 31 1 1 48.54 76.73 62.76 o 33 1 1 60.08 209.59 96.61 o -34 2 1 1.34 11.29 117.44 o -32 2 1 91.27 -6.78 79.85 o -30 2 1 16.78 -72.59 48.40 o -28 2 1 2029.42 2189.09 134.37 o -26 2 1 1598.19 1355.10 105.04 o -24 2 1 1326.82 1303.28 91.27 o -22 2 1 490.42 492.96 45.97 o -20 2 1 20.53 61.44 27.69 o -18 2 1 24.49 -1.47 19.74 o -16 2 1 1742.44 1676.66 57.91 o -14 2 1 5000.44 5069.46 99.39 o -12 2 1 56.19 83.61 21.69 o -10 2 1 15.99 17.69 20.51 o -8 2 1 3067.96 2826.55 53.79 o -6 2 1 6907.55 6533.05 71.13 o -4 2 1 1950.15 1822.44 47.03 o -2 2 1 235075.42 219625.80 1801.10 o 0 2 1 14431.72 13628.13 142.35 o 2 2 1 38314.23 37364.11 317.84 o 4 2 1 2693.72 2661.98 45.22 o 6 2 1 73.20 68.42 16.26 o 8 2 1 702.41 738.03 36.54 o 10 2 1 601.44 585.68 54.11 o 12 2 1 450.67 489.02 34.90 o 14 2 1 385.46 436.98 35.86 o 16 2 1 191.47 212.61 30.47 o 18 2 1 957.71 939.34 55.08 o 20 2 1 895.84 957.27 59.91 o 22 2 1 1587.21 1569.00 77.50 o 24 2 1 2407.32 2370.34 133.84 o 26 2 1 265.81 276.50 63.73 o 28 2 1 242.02 238.44 95.51 o 30 2 1 59.45 164.99 66.78 o 32 2 1 38.01 62.37 79.77 o -33 3 1 3.75 56.46 121.96 o -31 3 1 1.25 -10.65 66.56 o -29 3 1 80.05 95.98 73.46 o -27 3 1 238.11 319.96 68.00 o -25 3 1 15.08 59.29 47.36 o -23 3 1 953.11 833.23 85.20 o -21 3 1 9.15 -10.93 27.59 o -19 3 1 834.23 892.51 50.11 o -17 3 1 202.42 224.90 37.85 o -15 3 1 839.92 821.00 61.99 o -13 3 1 4.17 -13.28 22.54 o -11 3 1 2991.17 2942.52 58.58 o -9 3 1 42.71 50.67 13.35 o -7 3 1 0.06 13.63 11.80 o -5 3 1 1236.93 1127.84 43.64 o -3 3 1 2873.06 2873.51 52.49 o -1 3 1 472.18 481.60 27.51 o 1 3 1 21.09 41.12 14.59 o 3 3 1 17.19 18.81 16.38 o 5 3 1 872.80 870.63 38.13 o 7 3 1 877.84 827.97 36.61 o 9 3 1 70.60 66.74 18.01 o 11 3 1 1423.63 1305.19 69.54 o 13 3 1 504.53 562.41 43.12 o 15 3 1 25.03 -8.45 22.46 o 17 3 1 93.98 90.95 26.23 o 19 3 1 934.33 966.43 54.15 o 21 3 1 582.94 532.74 68.97 o 23 3 1 5280.02 5176.28 174.35 o 25 3 1 28.49 37.51 110.66 o 27 3 1 22.05 165.46 73.25 o 29 3 1 14.14 89.64 72.33 o 31 3 1 0.14 14.74 74.84 o -30 4 1 112.64 112.15 81.95 o -28 4 1 76.28 30.52 71.07 o -26 4 1 111.51 97.42 67.14 o -24 4 1 1042.80 962.62 103.86 o -22 4 1 56.46 48.71 52.65 o -20 4 1 221.43 291.85 51.20 o -18 4 1 208.09 233.26 49.52 o -16 4 1 190.04 183.84 34.84 o -14 4 1 0.07 12.49 24.70 o -12 4 1 1872.02 1842.53 51.16 o -10 4 1 188.20 231.07 21.50 o -8 4 1 0.33 7.73 17.93 o -6 4 1 315.07 261.04 25.02 o -4 4 1 10207.43 9784.74 122.34 o -2 4 1 9757.48 9603.73 133.67 o 0 4 1 2420.08 2196.10 58.47 o 2 4 1 5838.53 5705.20 93.60 o 4 4 1 3528.24 3337.05 64.64 o 6 4 1 51.01 31.95 20.87 o 8 4 1 7.03 -7.49 20.69 o 10 4 1 2.91 -4.43 15.75 o 12 4 1 311.88 320.97 44.07 o 14 4 1 484.01 388.90 40.72 o 16 4 1 22.13 31.72 29.83 o 18 4 1 26.88 71.85 39.80 o 20 4 1 984.73 980.78 99.19 o 22 4 1 1.86 4.25 53.91 o 24 4 1 288.41 164.37 73.88 o 26 4 1 329.24 309.64 104.28 o 28 4 1 25.67 -74.05 63.96 o -27 5 1 12.88 8.06 71.65 o -25 5 1 0.17 -12.89 57.49 o -23 5 1 31.28 5.12 57.63 o -21 5 1 630.90 576.68 124.75 o -19 5 1 0.20 9.31 49.18 o -17 5 1 126.48 124.41 64.36 o -15 5 1 0.81 5.85 43.67 o -13 5 1 0.15 -31.55 41.05 o -11 5 1 206.45 230.22 35.02 o -9 5 1 133.25 148.14 26.11 o -7 5 1 832.42 734.10 57.13 o -5 5 1 42.92 46.73 27.71 o -3 5 1 127.86 92.10 19.60 o -1 5 1 17.28 -7.79 22.08 o 1 5 1 1.58 32.93 23.15 o 3 5 1 133.49 123.49 28.81 o 5 5 1 6.81 -15.32 25.59 o 7 5 1 0.62 -37.08 24.72 o 9 5 1 305.05 309.86 34.56 o 11 5 1 16.61 50.07 32.25 o 13 5 1 136.18 64.37 49.47 o 15 5 1 26.18 55.27 55.64 o 17 5 1 1523.69 1564.19 118.66 o 19 5 1 269.66 241.17 69.20 o 21 5 1 1045.49 885.24 101.94 o 23 5 1 110.99 -25.56 86.41 o 25 5 1 535.56 475.28 102.92 o 27 5 1 2.93 -37.26 70.27 o -24 6 1 58.37 55.28 73.25 o -22 6 1 315.66 255.89 85.19 o -20 6 1 47.62 -78.09 52.06 o -18 6 1 6.72 -47.08 49.52 o -16 6 1 51.64 8.97 49.86 o -14 6 1 20.01 2.36 45.26 o -12 6 1 97.03 39.97 47.12 o -10 6 1 265.12 259.44 45.27 o -8 6 1 83.92 39.42 42.34 o -6 6 1 2146.61 1864.54 59.85 o -4 6 1 2474.47 2290.83 55.34 o -2 6 1 26.43 41.54 25.71 o 0 6 1 1166.49 1078.78 55.11 o 2 6 1 133.72 132.03 31.63 o 4 6 1 2622.27 2402.57 102.73 o 6 6 1 203.67 134.64 45.71 o 8 6 1 11.50 -45.76 39.85 o 10 6 1 251.92 184.49 72.76 o 12 6 1 36.48 75.53 50.30 o 14 6 1 114.81 21.12 54.17 o 16 6 1 97.40 101.78 59.00 o 18 6 1 282.10 333.95 77.06 o 20 6 1 9.29 34.24 72.27 o 22 6 1 62.58 65.68 77.14 o 24 6 1 0.10 -27.01 75.01 o -19 7 1 9.22 51.54 70.94 o -17 7 1 0.61 -41.78 66.16 o -15 7 1 8.40 0.62 63.24 o -13 7 1 0.50 69.81 51.45 o -11 7 1 18.39 116.06 58.06 o -9 7 1 318.19 212.44 50.56 o -7 7 1 245.81 248.13 38.11 o -5 7 1 2.81 -4.52 72.27 o -3 7 1 22.20 60.83 59.12 o -1 7 1 79.06 141.33 83.35 o 1 7 1 0.44 52.93 37.81 o 3 7 1 17.70 62.33 48.52 o 5 7 1 6.66 4.31 45.30 o 7 7 1 2.98 -40.42 50.54 o 9 7 1 4.03 -2.13 55.85 o 11 7 1 2.68 26.70 50.68 o 13 7 1 0.00 34.60 59.74 o 15 7 1 310.92 306.62 88.12 o 17 7 1 12.46 55.08 73.94 o 19 7 1 314.32 408.10 98.86 o -12 8 1 0.27 0.00 59.83 o -10 8 1 2.09 6.78 106.15 o -8 8 1 394.35 261.98 140.02 o -6 8 1 763.89 609.78 162.61 o -4 8 1 89.83 163.32 81.26 o -2 8 1 0.31 11.63 69.12 o 0 8 1 15.63 79.05 103.89 o 2 8 1 152.58 36.14 112.92 o 4 8 1 5.27 63.24 108.41 o 6 8 1 423.36 325.51 76.79 o 8 8 1 165.24 33.67 65.58 o 10 8 1 32.65 12.65 67.65 o -36 0 2 106.67 146.80 149.06 o -34 0 2 0.52 67.75 115.18 o -32 0 2 52.43 187.45 117.44 o -30 0 2 715.04 503.89 92.25 o -28 0 2 942.48 788.77 333.12 o -26 0 2 965.38 835.26 98.66 o -24 0 2 4.06 -53.86 35.90 o -22 0 2 954.64 914.64 93.73 o -20 0 2 190.30 171.40 47.83 o -18 0 2 445.69 480.80 41.70 o -16 0 2 1860.66 2358.81 69.80 o -14 0 2 23162.62 24300.72 294.64 o -12 0 2 673.02 635.40 33.52 o -10 0 2 6401.03 5584.77 87.51 o -8 0 2 4365.71 3988.55 87.51 o -6 0 2 11036.53 9994.21 162.29 o -4 0 2 51937.26 48447.29 828.82 o -2 0 2 4001.07 3760.52 87.83 o 0 0 2 111566.27 98630.41 1166.77 o 2 0 2 314.67 301.03 18.65 o 4 0 2 11497.77 10649.21 133.52 o 6 0 2 7881.38 7368.93 104.04 o 8 0 2 1346.28 1494.79 50.99 o 10 0 2 286.91 316.38 26.22 o 12 0 2 264.34 290.72 55.04 o 14 0 2 1320.36 1419.80 61.84 o 16 0 2 887.85 774.15 83.45 o 18 0 2 17.68 50.30 29.97 o 20 0 2 48.17 99.19 36.18 o 22 0 2 528.88 594.95 62.34 o 24 0 2 1226.46 1202.10 86.40 o 26 0 2 23.70 -15.78 36.93 o 28 0 2 50.39 54.72 60.10 o 30 0 2 452.80 476.53 155.83 o 32 0 2 12.21 42.91 121.96 o -35 1 2 3.06 91.95 94.18 o -33 1 2 0.12 32.75 81.44 o -31 1 2 5.86 7.76 123.09 o -29 1 2 258.77 231.29 98.24 o -27 1 2 36.31 97.72 50.99 o -25 1 2 111.47 103.81 38.74 o -23 1 2 119.62 84.94 26.90 o -21 1 2 1654.41 1590.86 60.77 o -19 1 2 66.53 32.78 20.42 o -17 1 2 22.09 12.22 13.36 o -15 1 2 7644.19 8827.37 106.43 o -13 1 2 6654.96 6901.71 77.47 o -11 1 2 1.13 3.77 13.25 o -9 1 2 181.29 183.63 17.89 o -7 1 2 1428.00 1282.81 38.38 o -5 1 2 186.94 211.32 17.29 o -3 1 2 1338.35 1226.31 24.36 o -1 1 2 50.85 26.06 9.08 o 1 1 2 23350.91 20993.41 180.04 o 3 1 2 1848.96 1672.41 29.79 o 5 1 2 53.95 96.20 15.04 o 7 1 2 482.02 492.31 22.32 o 9 1 2 199.56 233.26 18.68 o 11 1 2 1139.03 1282.02 37.93 o 13 1 2 912.56 1091.53 41.53 o 15 1 2 888.38 950.25 36.83 o 17 1 2 153.54 113.95 21.57 o 19 1 2 6781.54 7034.41 116.13 o 21 1 2 12370.78 12775.75 167.06 o 23 1 2 5.32 14.89 25.78 o 25 1 2 177.56 200.58 48.57 o 27 1 2 70.42 79.90 54.85 o 29 1 2 91.21 92.30 58.71 o 31 1 2 156.98 178.73 126.47 o -34 2 2 27.76 106.15 126.47 o -32 2 2 15.60 -55.89 92.60 o -30 2 2 4.10 161.52 101.63 o -28 2 2 83.39 172.86 134.38 o -26 2 2 387.63 241.78 59.77 o -24 2 2 2.86 -39.49 26.32 o -22 2 2 137.77 137.25 33.45 o -20 2 2 87.37 139.73 29.93 o -18 2 2 117.19 99.34 24.94 o -16 2 2 1093.31 1209.30 59.48 o -14 2 2 2372.62 2479.99 60.23 o -12 2 2 3896.43 3851.31 65.84 o -10 2 2 100.09 101.31 17.36 o -8 2 2 1707.92 1587.88 36.28 o -6 2 2 806.84 792.53 30.18 o -4 2 2 8203.56 7931.98 79.12 o -2 2 2 3497.96 3269.67 48.14 o 0 2 2 5088.10 5257.07 60.80 o 2 2 2 18611.37 17670.84 145.29 o 4 2 2 1362.94 1267.88 38.20 o 6 2 2 1183.13 1279.28 45.77 o 8 2 2 822.69 863.49 55.42 o 10 2 2 1362.48 1372.43 38.14 o 12 2 2 140.83 116.92 24.68 o 14 2 2 10.31 30.84 20.50 o 16 2 2 1090.48 1289.64 136.03 o 18 2 2 15.88 26.84 26.68 o 20 2 2 147.82 211.20 37.53 o 22 2 2 467.68 590.11 72.53 o 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