#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181223 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230109.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_2230109_Fobs loop_ _publ_author_name 'He, Fei-Fei' 'Shi, Ya-Bin' 'Xia, Song' 'Wang, Hai-Bo' _publ_section_title ; 2-Methyl-4-(2-methylbenzamido)benzoic acid ; _journal_coeditor_code PK2306 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1050 _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 125.495 _cell_angle_gamma 90.000 _cell_length_a 23.3177 _cell_length_b 10.2300 _cell_length_c 13.9006 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8281 _cod_data_source_file pk2306Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 465.44 _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 9680.74 8130.81 145.93 o 4 0 0 9454.17 8273.19 49.55 o 6 0 0 13354.56 12664.11 75.72 o 8 0 0 1121.76 1038.01 26.18 o 10 0 0 236.90 193.77 23.65 o 12 0 0 62.21 84.90 12.59 o 14 0 0 2218.51 2145.71 158.85 o 16 0 0 1.34 -2.79 12.69 o 18 0 0 64.31 102.55 30.02 o 20 0 0 21.02 8.75 24.21 o 22 0 0 348.08 385.41 37.26 o 1 1 0 9906.06 8981.34 157.43 o 3 1 0 4263.15 3873.74 31.87 o 5 1 0 1789.95 1507.19 24.77 o 7 1 0 771.91 785.16 21.52 o 9 1 0 2880.47 2847.17 45.53 o 11 1 0 2413.28 2202.16 45.49 o 13 1 0 21.40 33.10 13.14 o 15 1 0 540.54 453.84 69.64 o 17 1 0 0.97 7.89 14.24 o 19 1 0 151.33 140.91 21.07 o 21 1 0 69.59 63.21 24.21 o 0 2 0 100912.81 102029.63 1090.92 o 2 2 0 9.57 25.86 9.57 o 4 2 0 8.64 -1.13 11.26 o 6 2 0 8297.13 7704.21 64.66 o 8 2 0 1300.18 1121.39 29.22 o 10 2 0 938.22 1055.00 36.63 o 12 2 0 1.05 -10.79 10.79 o 14 2 0 111.19 105.45 42.22 o 16 2 0 78.88 107.93 27.96 o 18 2 0 0.09 -8.72 17.10 o 20 2 0 39.88 79.90 20.57 o 22 2 0 62.23 30.15 23.99 o 1 3 0 587.60 623.56 17.00 o 3 3 0 1.64 -4.10 6.23 o 5 3 0 1468.36 1486.95 29.25 o 7 3 0 322.17 376.17 17.65 o 9 3 0 48.60 62.10 12.01 o 11 3 0 443.61 430.71 22.96 o 13 3 0 37.35 2.21 14.99 o 15 3 0 157.60 119.37 20.64 o 17 3 0 0.52 16.79 19.33 o 19 3 0 472.61 511.61 54.43 o 21 3 0 52.30 82.97 24.27 o 0 4 0 6378.19 5960.65 82.22 o 2 4 0 189.97 194.17 11.40 o 4 4 0 2240.51 2126.01 37.79 o 6 4 0 211.17 265.22 18.96 o 8 4 0 148.96 179.18 15.65 o 10 4 0 464.75 498.59 25.33 o 12 4 0 38.14 48.46 12.73 o 14 4 0 723.84 675.56 34.08 o 16 4 0 338.08 333.98 51.05 o 18 4 0 87.89 76.67 17.40 o 20 4 0 26.10 -1.57 22.06 o 1 5 0 2879.22 2860.14 57.81 o 3 5 0 591.07 598.61 22.97 o 5 5 0 345.90 391.18 20.31 o 7 5 0 131.82 102.81 13.14 o 9 5 0 0.00 -2.97 9.81 o 11 5 0 790.42 724.47 32.39 o 13 5 0 245.05 252.75 36.03 o 15 5 0 171.27 176.98 24.77 o 17 5 0 90.53 135.49 20.02 o 19 5 0 169.97 214.43 50.48 o 0 6 0 261.53 236.12 24.02 o 2 6 0 976.60 952.54 30.94 o 4 6 0 31.72 33.14 10.07 o 6 6 0 80.44 43.92 20.27 o 8 6 0 48.54 40.98 12.82 o 10 6 0 329.59 366.74 39.04 o 12 6 0 440.14 448.34 72.83 o 14 6 0 5.27 19.33 25.33 o 16 6 0 795.22 889.63 44.87 o 18 6 0 213.23 208.24 29.05 o 20 6 0 1.24 4.13 34.15 o 1 7 0 62.49 60.05 13.38 o 3 7 0 178.46 198.77 19.52 o 5 7 0 84.54 73.21 15.71 o 7 7 0 378.13 375.06 25.53 o 9 7 0 10.03 0.00 13.41 o 11 7 0 393.65 399.59 27.69 o 13 7 0 13.17 0.79 18.11 o 15 7 0 1.74 3.04 44.28 o 17 7 0 63.53 35.49 21.99 o 0 8 0 25.02 18.76 18.39 o 2 8 0 666.40 593.28 30.11 o 4 8 0 97.21 73.97 18.44 o 6 8 0 281.55 260.50 24.55 o 8 8 0 370.49 323.87 27.71 o 10 8 0 6.45 22.34 15.14 o 12 8 0 17.63 19.52 19.52 o 14 8 0 52.22 63.89 51.60 o 16 8 0 117.21 113.32 25.11 o 1 9 0 920.34 923.27 41.95 o 3 9 0 4111.43 3911.04 81.15 o 5 9 0 64.73 61.11 19.98 o 7 9 0 3.89 23.10 22.70 o 9 9 0 87.96 131.05 44.85 o 11 9 0 225.22 252.17 28.04 o 13 9 0 0.69 13.22 17.24 o 15 9 0 2.02 29.71 22.33 o 0 10 0 617.07 574.79 52.19 o 2 10 0 856.92 807.56 41.95 o 4 10 0 19.34 13.02 16.84 o 6 10 0 42.44 27.37 18.43 o 8 10 0 341.52 310.46 33.41 o 10 10 0 137.23 174.71 26.36 o 12 10 0 239.50 218.16 32.71 o 1 11 0 95.68 73.47 21.19 o 3 11 0 191.45 182.09 30.78 o 5 11 0 6.06 12.70 22.33 o 7 11 0 146.95 159.82 27.02 o 9 11 0 66.46 54.61 24.95 o 0 12 0 1.13 20.27 23.64 o 2 12 0 32.94 41.74 22.33 o 4 12 0 0.58 17.95 17.94 o -23 1 1 16.24 1.01 20.35 o -21 1 1 118.07 111.84 26.93 o -19 1 1 6.65 -5.84 21.20 o -17 1 1 445.38 458.60 28.10 o -15 1 1 0.04 -9.90 11.09 o -13 1 1 242.56 192.51 17.65 o -11 1 1 14.24 7.51 9.91 o -9 1 1 2026.58 2045.40 36.58 o -7 1 1 650.58 651.67 18.86 o -5 1 1 1831.50 1693.63 24.25 o -3 1 1 44.10 24.28 4.76 o -1 1 1 764.41 766.77 12.12 o 1 1 1 11.56 10.11 5.02 o 3 1 1 2733.76 2542.64 29.65 o 5 1 1 5047.95 4373.26 129.29 o 7 1 1 7.08 -1.07 7.53 o 9 1 1 1423.41 1411.10 34.95 o 11 1 1 1.55 5.63 11.15 o 13 1 1 82.96 66.91 16.35 o 15 1 1 0.06 15.85 12.25 o 17 1 1 34.99 38.34 13.95 o 19 1 1 42.65 35.42 21.82 o 21 1 1 1.02 -22.06 22.06 o -22 2 1 0.51 -3.37 21.15 o -20 2 1 586.99 508.22 38.59 o -18 2 1 1114.13 1115.81 83.94 o -16 2 1 567.28 537.16 30.53 o -14 2 1 580.42 535.01 27.96 o -12 2 1 188.45 235.90 27.40 o -10 2 1 2423.08 2503.15 50.43 o -8 2 1 8037.68 7450.06 68.42 o -6 2 1 7789.75 7625.48 177.25 o -4 2 1 2399.40 2300.79 51.12 o -2 2 1 8724.76 8801.93 139.05 o 0 2 1 1530.64 1360.45 20.92 o 2 2 1 19670.76 18588.48 611.46 o 4 2 1 244.02 210.52 11.94 o 6 2 1 2708.77 2511.77 39.82 o 8 2 1 2169.88 2330.19 42.69 o 10 2 1 1284.04 1193.27 35.20 o 12 2 1 869.23 816.61 32.79 o 14 2 1 31.32 32.28 12.62 o 16 2 1 16.39 -8.01 18.76 o 18 2 1 210.29 193.92 41.47 o 20 2 1 253.14 321.85 29.45 o -23 3 1 6.31 -3.91 20.08 o -21 3 1 1.79 5.96 27.40 o -19 3 1 28.69 43.23 36.78 o -17 3 1 379.05 462.37 29.19 o -15 3 1 33.84 50.66 14.07 o -13 3 1 288.75 270.68 37.91 o -11 3 1 139.00 161.92 14.91 o -9 3 1 4.97 6.13 7.74 o -7 3 1 151.09 165.01 12.61 o -5 3 1 3812.11 3949.86 52.29 o -3 3 1 695.45 588.24 26.49 o -1 3 1 15977.98 15634.94 460.87 o 1 3 1 3132.91 2917.27 36.83 o 3 3 1 1820.41 1504.19 28.88 o 5 3 1 1136.57 1037.41 31.20 o 7 3 1 1501.69 1396.36 33.76 o 9 3 1 14.24 19.49 9.89 o 11 3 1 81.83 97.42 14.83 o 13 3 1 2.48 5.67 12.97 o 15 3 1 53.78 49.71 18.31 o 17 3 1 22.65 6.86 25.52 o 19 3 1 21.30 54.77 19.44 o 21 3 1 34.28 83.06 21.86 o -22 4 1 16.23 -6.15 25.46 o -20 4 1 31.76 19.77 20.96 o -18 4 1 225.97 199.54 23.58 o -16 4 1 249.71 231.80 43.92 o -14 4 1 94.12 107.98 15.33 o -12 4 1 143.78 159.88 16.81 o -10 4 1 711.13 682.26 28.01 o -8 4 1 4817.87 5279.06 182.22 o -6 4 1 1722.87 1648.57 34.84 o -4 4 1 5137.85 5398.51 83.71 o -2 4 1 503.28 550.78 29.29 o 0 4 1 1451.33 1560.57 30.98 o 2 4 1 4594.79 4516.83 53.28 o 4 4 1 2941.95 2976.79 87.01 o 6 4 1 892.86 988.87 29.48 o 8 4 1 17.76 14.79 12.38 o 10 4 1 353.73 389.01 25.06 o 12 4 1 17.39 30.50 16.51 o 14 4 1 14.68 21.93 15.26 o 16 4 1 61.44 82.97 19.11 o 18 4 1 148.70 154.62 23.62 o 20 4 1 72.68 41.84 23.03 o -21 5 1 9.60 46.59 19.38 o -19 5 1 28.57 22.46 22.39 o -17 5 1 335.08 356.07 34.35 o -15 5 1 206.55 249.25 23.46 o -13 5 1 33.78 38.01 11.52 o -11 5 1 357.91 337.76 23.23 o -9 5 1 287.94 336.90 36.98 o -7 5 1 923.00 1077.70 33.33 o -5 5 1 1290.97 1432.93 35.34 o -3 5 1 18.48 11.26 9.02 o -1 5 1 310.14 302.77 16.32 o 1 5 1 67.75 53.70 11.26 o 3 5 1 5.34 11.62 11.45 o 5 5 1 572.44 618.60 25.36 o 7 5 1 399.78 436.15 22.79 o 9 5 1 569.12 566.13 28.53 o 11 5 1 27.74 18.35 12.70 o 13 5 1 17.86 -3.51 21.95 o 15 5 1 11.68 16.79 16.22 o 17 5 1 187.67 169.59 25.46 o 19 5 1 0.47 18.93 18.03 o -20 6 1 1.70 21.02 20.72 o -18 6 1 0.19 10.76 18.94 o -16 6 1 352.72 302.34 28.66 o -14 6 1 8.34 -6.94 16.98 o -12 6 1 0.02 -9.95 24.02 o -10 6 1 9.82 18.12 11.28 o -8 6 1 3017.68 2964.57 58.80 o -6 6 1 11.46 5.48 13.14 o -4 6 1 1613.87 1707.98 41.19 o -2 6 1 775.06 875.12 29.59 o 0 6 1 13.44 19.91 10.04 o 2 6 1 213.11 223.36 18.21 o 4 6 1 273.19 240.64 19.35 o 6 6 1 699.99 685.31 29.60 o 8 6 1 391.56 399.00 25.07 o 10 6 1 405.68 381.46 28.80 o 12 6 1 309.95 313.63 25.85 o 14 6 1 40.93 14.66 19.08 o 16 6 1 58.76 86.65 20.94 o 18 6 1 64.84 91.77 33.59 o -19 7 1 1.63 -18.55 22.14 o -17 7 1 58.43 39.56 22.02 o -15 7 1 377.40 327.88 31.58 o -13 7 1 4.73 16.16 15.65 o -11 7 1 211.74 218.53 23.13 o -9 7 1 242.42 273.59 24.21 o -7 7 1 71.89 26.24 22.52 o -5 7 1 179.29 205.01 20.27 o -3 7 1 49.05 35.44 19.33 o -1 7 1 2729.05 2679.90 103.07 o 1 7 1 51.06 47.49 12.74 o 3 7 1 2368.32 2276.34 88.74 o 5 7 1 0.00 -10.73 11.70 o 7 7 1 13.07 9.26 13.73 o 9 7 1 243.31 248.59 31.90 o 11 7 1 13.49 7.32 16.45 o 13 7 1 112.41 154.03 27.77 o 15 7 1 15.18 -23.46 23.46 o 17 7 1 454.43 502.04 38.34 o -18 8 1 29.36 14.54 24.77 o -16 8 1 186.87 154.37 27.24 o -14 8 1 52.54 25.26 21.86 o -12 8 1 50.38 49.60 17.22 o -10 8 1 242.72 223.23 48.61 o -8 8 1 404.36 410.60 29.41 o -6 8 1 562.22 476.03 29.94 o -4 8 1 360.87 300.54 33.60 o -2 8 1 3425.01 3407.98 67.85 o 0 8 1 0.03 -13.30 13.30 o 2 8 1 23.12 14.97 14.48 o 4 8 1 1361.63 1307.85 46.07 o 6 8 1 746.00 692.72 57.26 o 8 8 1 2407.46 2323.09 64.19 o 10 8 1 51.07 6.38 20.02 o 12 8 1 44.95 64.79 18.67 o 14 8 1 261.15 289.69 31.57 o 16 8 1 10.87 -15.52 21.42 o -15 9 1 85.21 85.06 39.03 o -13 9 1 108.57 99.28 32.65 o -11 9 1 15.06 21.58 17.37 o -9 9 1 164.68 175.61 23.96 o -7 9 1 123.24 116.80 32.46 o -5 9 1 23.12 10.16 22.71 o -3 9 1 89.71 55.28 19.59 o -1 9 1 1424.39 1344.82 48.34 o 1 9 1 3.33 7.82 15.06 o 3 9 1 1014.61 923.66 72.48 o 5 9 1 645.90 644.16 37.41 o 7 9 1 26.98 2.17 16.93 o 9 9 1 38.75 37.99 20.35 o 11 9 1 87.33 110.26 21.26 o 13 9 1 7.15 17.91 18.64 o -14 10 1 5.88 -10.20 19.66 o -12 10 1 196.88 274.59 40.35 o -10 10 1 19.45 24.54 19.77 o -8 10 1 39.51 33.73 25.71 o -6 10 1 211.09 213.55 26.66 o -4 10 1 83.84 70.18 18.93 o -2 10 1 398.72 452.28 32.60 o 0 10 1 0.22 22.42 17.26 o 2 10 1 61.86 59.45 22.13 o 4 10 1 430.83 405.20 37.73 o 6 10 1 99.17 121.90 24.26 o 8 10 1 326.42 274.58 31.92 o 10 10 1 96.82 94.25 22.33 o 12 10 1 0.00 7.66 16.40 o -11 11 1 36.06 35.00 24.47 o -9 11 1 127.75 136.57 28.77 o -7 11 1 2.35 4.05 19.88 o -5 11 1 0.83 -23.83 23.83 o -3 11 1 143.56 171.05 30.59 o -1 11 1 0.27 9.10 17.84 o 1 11 1 51.10 49.84 18.58 o 3 11 1 3.50 -6.80 17.63 o 5 11 1 875.34 875.68 48.57 o 7 11 1 59.32 100.82 22.82 o 9 11 1 37.25 50.10 33.21 o -6 12 1 117.46 123.62 43.72 o -4 12 1 1.11 16.50 30.77 o -2 12 1 117.46 182.33 26.41 o 0 12 1 14.88 14.97 22.33 o 2 12 1 0.99 -19.35 19.35 o 4 12 1 62.78 93.88 37.53 o -24 0 2 505.01 605.69 42.87 o -22 0 2 47.01 74.36 18.59 o -20 0 2 20.70 9.41 17.10 o -18 0 2 378.88 386.55 29.14 o -16 0 2 89.11 90.95 15.60 o -14 0 2 18.85 6.57 10.08 o -12 0 2 10571.80 10182.68 177.64 o -10 0 2 1558.39 1527.20 32.17 o -8 0 2 10585.59 10287.99 72.10 o -6 0 2 2479.12 2367.61 29.49 o -4 0 2 1485.60 1437.24 19.33 o -2 0 2 42.10 21.61 6.76 o 0 0 2 20776.98 21444.29 1266.04 o 2 0 2 216634.94 231691.39 1403.95 o 4 0 2 2036.33 1938.18 60.25 o 6 0 2 10914.14 10419.98 115.74 o 8 0 2 1146.17 1172.29 32.15 o 10 0 2 136.08 164.08 16.40 o 12 0 2 532.76 476.40 27.87 o 14 0 2 1.68 -6.90 22.33 o 16 0 2 759.04 820.92 79.04 o 18 0 2 94.19 98.35 21.32 o 20 0 2 1.49 -23.83 23.83 o -23 1 2 301.04 344.52 49.17 o -21 1 2 121.26 117.74 23.08 o -19 1 2 69.75 59.14 35.84 o -17 1 2 1.84 -2.55 19.51 o -15 1 2 535.69 529.99 53.13 o -13 1 2 4778.96 4744.38 67.99 o -11 1 2 326.62 259.78 19.90 o -9 1 2 2934.02 2633.17 66.71 o -7 1 2 1141.53 1061.55 35.73 o -5 1 2 3196.79 2919.09 57.12 o -3 1 2 4064.15 4294.12 120.13 o -1 1 2 783.15 759.11 14.48 o 1 1 2 26369.04 25659.07 389.65 o 3 1 2 63625.35 60094.07 710.30 o 5 1 2 148.40 150.03 12.07 o 7 1 2 694.39 716.53 24.70 o 9 1 2 16.52 16.69 8.75 o 11 1 2 122.34 115.99 16.32 o 13 1 2 59.96 24.03 16.40 o 15 1 2 36.90 39.78 16.84 o 17 1 2 12.63 14.27 17.99 o 19 1 2 114.81 111.73 23.07 o -24 2 2 179.79 189.63 42.79 o -22 2 2 313.70 302.48 29.86 o -20 2 2 187.18 161.88 24.91 o -18 2 2 1667.21 1646.79 67.44 o -16 2 2 21.23 13.52 15.59 o -14 2 2 722.39 657.87 43.37 o -12 2 2 37.99 49.51 11.63 o -10 2 2 681.02 725.69 23.89 o -8 2 2 12.94 7.96 7.13 o -6 2 2 2781.61 2653.65 35.34 o -4 2 2 3722.09 3859.78 188.05 o -2 2 2 2732.27 2606.73 29.91 o 0 2 2 33360.73 32122.13 466.04 o 2 2 2 15732.84 15499.15 84.61 o 4 2 2 6084.75 5878.16 232.70 o 6 2 2 1005.70 1054.12 35.32 o 8 2 2 2278.68 2292.01 46.02 o 10 2 2 526.55 680.06 28.80 o 12 2 2 94.30 110.70 19.52 o 14 2 2 3.44 -5.08 15.63 o 16 2 2 308.05 251.65 28.95 o 18 2 2 4.67 10.57 19.47 o 20 2 2 42.58 71.63 22.99 o -23 3 2 154.22 202.80 25.81 o -21 3 2 2.79 -3.57 39.78 o -19 3 2 79.19 60.55 19.49 o -17 3 2 363.11 365.16 28.19 o -15 3 2 402.00 404.23 24.69 o -13 3 2 8.46 5.81 26.27 o -11 3 2 394.58 404.16 25.72 o -9 3 2 775.23 815.34 25.63 o -7 3 2 258.47 212.82 13.80 o -5 3 2 1166.88 1195.08 43.99 o -3 3 2 8929.76 9453.76 67.25 o -1 3 2 1900.95 1988.76 31.02 o 1 3 2 1480.46 1347.89 27.26 o 3 3 2 58.48 91.78 10.07 o 5 3 2 40.05 56.24 10.48 o 7 3 2 1512.83 1500.47 36.94 o 9 3 2 262.63 261.78 33.60 o 11 3 2 41.69 43.14 13.24 o 13 3 2 5.85 10.24 12.53 o 15 3 2 60.48 38.52 18.75 o 17 3 2 1.74 -10.92 18.76 o 19 3 2 24.95 52.98 18.97 o -22 4 2 244.35 267.04 28.22 o -20 4 2 166.61 144.48 25.29 o -18 4 2 863.86 814.57 40.58 o -16 4 2 19.59 7.30 16.89 o -14 4 2 175.78 204.69 20.01 o -12 4 2 605.59 582.58 26.80 o -10 4 2 1.19 12.12 8.36 o -8 4 2 8174.32 8291.87 81.42 o -6 4 2 583.69 559.95 30.61 o -4 4 2 1369.30 1261.91 35.72 o -2 4 2 5.30 9.91 10.32 o 0 4 2 6420.11 6470.58 72.31 o 2 4 2 4944.07 4560.07 56.34 o 4 4 2 26.91 39.84 10.46 o 6 4 2 429.37 439.33 27.60 o 8 4 2 2.00 11.63 11.63 o 10 4 2 645.65 653.89 30.25 o 12 4 2 16.21 -3.60 15.92 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