#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:39:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181184 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/63/2226310.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_2226310_Fobs loop_ _publ_author_name 'Khan, F. Nawaz' 'Roopan, S. Mohana' 'Malathi, N.' 'Hathwar, Venkatesha R.' 'Akkurt, Mehmet' _publ_section_title ; N-[4-Chloro-2-(2-chlorobenzoyl)phenyl]acetamide ; _journal_coeditor_code TK2672 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1434 _journal_volume 66 _journal_year 2010 _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 100.672 _cell_angle_gamma 90.000 _cell_length_a 11.1371 _cell_length_b 5.0661 _cell_length_c 25.5943 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file tk2672Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ADCL in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.85 _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+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 0 298.63 230.16 4.88 o 3 0 0 11434.80 11263.37 117.14 o 4 0 0 3285.83 3318.98 67.85 o 5 0 0 242.28 257.97 11.18 o 6 0 0 412.66 398.11 14.89 o 7 0 0 0.22 13.23 10.17 o 8 0 0 1181.63 1168.80 27.96 o 9 0 0 34.61 40.83 14.42 o 10 0 0 1714.01 1729.83 38.14 o 11 0 0 131.33 112.24 18.24 o 12 0 0 0.03 14.13 23.84 o 13 0 0 3.07 18.25 24.50 o 1 1 0 1477.02 1426.92 12.88 o 2 1 0 2125.32 2191.55 14.29 o 3 1 0 135.63 124.78 6.51 o 4 1 0 314.24 334.73 9.78 o 5 1 0 1035.47 1076.56 16.79 o 6 1 0 69.62 73.95 9.20 o 7 1 0 291.31 292.50 14.54 o 8 1 0 1.84 9.83 8.89 o 9 1 0 42.90 50.71 11.03 o 10 1 0 148.97 145.24 13.13 o 11 1 0 22.94 27.67 14.07 o 12 1 0 32.33 38.71 16.00 o 13 1 0 54.31 71.93 18.87 o 0 2 0 87.47 91.09 6.81 o 1 2 0 3082.37 2926.41 55.32 o 2 2 0 403.58 402.76 8.73 o 3 2 0 846.52 845.80 18.52 o 4 2 0 811.91 863.54 15.58 o 5 2 0 117.59 97.57 7.39 o 6 2 0 18.55 15.39 7.73 o 7 2 0 185.09 201.71 14.30 o 8 2 0 483.05 484.41 22.17 o 9 2 0 149.07 144.83 13.17 o 10 2 0 28.53 24.53 14.74 o 11 2 0 54.17 66.99 16.39 o 12 2 0 5.48 0.00 19.07 o 1 3 0 0.42 0.00 7.24 o 2 3 0 3.65 1.65 4.86 o 3 3 0 4.97 0.00 5.29 o 4 3 0 132.07 121.34 8.67 o 5 3 0 4.42 24.12 13.81 o 6 3 0 60.13 51.43 13.31 o 7 3 0 65.75 54.96 13.99 o 8 3 0 127.60 115.79 15.32 o 9 3 0 8.38 6.16 14.33 o 10 3 0 5.68 8.09 15.47 o 11 3 0 54.65 43.78 17.09 o 0 4 0 510.13 478.25 28.97 o 1 4 0 248.98 226.38 15.60 o 2 4 0 1.23 0.00 6.64 o 3 4 0 262.72 294.00 35.81 o 4 4 0 137.20 159.65 14.42 o 5 4 0 2.42 0.00 14.39 o 6 4 0 50.86 40.05 14.96 o 7 4 0 45.73 47.86 16.22 o 8 4 0 2.46 0.00 15.55 o 9 4 0 3.69 15.04 15.96 o 10 4 0 3.50 0.00 17.16 o 1 5 0 1.40 3.89 18.10 o 2 5 0 30.71 46.55 22.92 o 3 5 0 27.75 53.83 23.18 o 4 5 0 277.65 255.82 32.07 o 5 5 0 25.39 18.94 19.51 o 6 5 0 224.56 229.10 24.15 o 7 5 0 13.58 20.17 18.91 o 0 6 0 11.57 59.06 38.48 o 1 6 0 1.89 54.19 53.68 o 2 6 0 29.45 47.44 39.51 o -13 1 1 89.73 84.81 18.45 o -12 1 1 1.33 14.55 14.55 o -11 1 1 93.63 103.73 14.34 o -10 1 1 15.39 23.03 11.43 o -9 1 1 30.77 28.48 10.45 o -8 1 1 78.91 77.04 9.75 o -7 1 1 420.80 430.58 14.45 o -6 1 1 1333.55 1384.54 27.44 o -5 1 1 1623.30 1732.23 20.12 o -4 1 1 1.80 5.51 5.32 o -3 1 1 2079.19 1982.61 17.75 o -2 1 1 113.13 110.59 8.00 o -1 1 1 2745.19 2678.11 23.04 o 0 1 1 454.00 403.16 7.04 o 1 1 1 1198.93 1255.05 12.56 o 2 1 1 1084.58 997.39 10.61 o 3 1 1 4943.55 5081.29 37.79 o 4 1 1 1636.80 1703.66 23.49 o 5 1 1 2222.39 2273.08 23.08 o 6 1 1 1069.85 1077.99 26.57 o 7 1 1 116.72 141.26 11.43 o 8 1 1 29.19 25.82 11.17 o 9 1 1 164.53 158.41 12.31 o 10 1 1 4.44 3.70 11.73 o 11 1 1 7.90 16.22 14.03 o 12 1 1 5.85 17.62 15.75 o -12 2 1 0.11 0.00 16.16 o -11 2 1 8.48 0.00 15.57 o -10 2 1 0.54 0.00 14.32 o -9 2 1 70.17 63.78 11.64 o -8 2 1 7.73 24.88 12.21 o -7 2 1 60.24 60.64 9.47 o -6 2 1 38.27 17.75 7.70 o -5 2 1 3.31 0.00 5.68 o -4 2 1 84.43 67.14 10.18 o -3 2 1 254.66 248.58 10.05 o -2 2 1 175.48 160.05 7.75 o -1 2 1 284.19 284.11 8.20 o 0 2 1 53.26 50.60 4.97 o 1 2 1 0.52 0.72 3.40 o 2 2 1 77.68 86.63 7.53 o 3 2 1 68.37 56.14 8.21 o 4 2 1 1639.02 1704.77 37.79 o 5 2 1 0.66 7.71 5.65 o 6 2 1 72.18 64.94 9.02 o 7 2 1 494.28 460.86 24.54 o 8 2 1 108.96 146.18 17.45 o 9 2 1 0.92 0.00 11.80 o 10 2 1 89.79 85.03 16.72 o 11 2 1 0.99 0.00 17.23 o 12 2 1 3.41 2.83 17.79 o -11 3 1 59.49 56.95 16.11 o -10 3 1 16.64 21.81 14.54 o -9 3 1 8.04 10.24 14.10 o -8 3 1 103.44 102.07 15.11 o -7 3 1 0.13 2.40 13.02 o -6 3 1 180.30 168.48 16.57 o -5 3 1 1299.95 1345.32 27.04 o -4 3 1 82.27 59.07 8.44 o -3 3 1 11.11 7.97 7.09 o -2 3 1 1025.98 1020.82 24.41 o -1 3 1 1201.74 1295.43 26.45 o 0 3 1 12.89 9.49 4.56 o 1 3 1 791.02 799.45 24.49 o 2 3 1 421.30 470.81 14.28 o 3 3 1 150.28 125.84 7.68 o 4 3 1 188.69 169.83 10.64 o 5 3 1 214.93 252.83 16.84 o 6 3 1 139.37 135.53 14.83 o 7 3 1 143.08 129.50 15.04 o 8 3 1 55.20 66.86 14.67 o 9 3 1 2.89 4.19 14.87 o 10 3 1 71.28 94.87 16.73 o 11 3 1 0.51 2.66 16.64 o -10 4 1 23.54 41.77 16.83 o -9 4 1 96.38 89.79 16.69 o -8 4 1 41.76 20.90 15.56 o -7 4 1 158.12 143.15 17.60 o -6 4 1 2.55 12.11 14.97 o -5 4 1 119.56 95.28 15.10 o -4 4 1 42.34 69.00 13.78 o -3 4 1 65.32 67.68 17.32 o -2 4 1 27.64 22.98 7.47 o -1 4 1 662.91 660.22 29.90 o 0 4 1 36.63 51.76 16.64 o 1 4 1 8.96 8.47 7.20 o 2 4 1 104.17 79.25 9.40 o 3 4 1 152.71 164.04 13.53 o 4 4 1 23.14 26.89 13.21 o 5 4 1 32.73 41.40 13.90 o 6 4 1 29.44 26.98 14.72 o 7 4 1 7.28 0.00 15.83 o 8 4 1 8.78 15.86 15.87 o 9 4 1 117.53 89.79 17.41 o -7 5 1 54.07 49.93 19.24 o -6 5 1 10.34 44.41 20.18 o -5 5 1 0.00 56.24 22.54 o -4 5 1 0.15 46.39 20.19 o -3 5 1 24.18 46.93 23.60 o -2 5 1 32.56 54.17 22.29 o -1 5 1 1.85 0.00 18.27 o 0 5 1 101.22 98.28 27.19 o 1 5 1 38.84 53.47 18.70 o 2 5 1 6.02 3.97 21.73 o 3 5 1 200.83 221.22 28.70 o 4 5 1 124.18 188.18 23.01 o 5 5 1 4.34 25.08 19.61 o 6 5 1 1.92 31.49 20.49 o 7 5 1 23.72 46.12 19.65 o -2 6 1 8.00 2.76 33.95 o -1 6 1 3.99 10.23 33.92 o 0 6 1 8.08 23.75 26.82 o 1 6 1 23.91 27.75 27.31 o 2 6 1 2.57 0.00 58.30 o -13 0 2 77.47 44.23 22.31 o -12 0 2 312.67 238.86 24.71 o -11 0 2 7.60 16.90 16.06 o -10 0 2 733.07 761.49 25.02 o -9 0 2 3126.64 2860.55 39.38 o -8 0 2 848.82 818.42 21.22 o -7 0 2 831.36 760.35 18.97 o -6 0 2 2406.53 2546.44 34.88 o -5 0 2 1021.29 1123.00 38.18 o -4 0 2 1718.84 1681.78 34.72 o -3 0 2 1233.49 1246.85 25.06 o -2 0 2 4765.26 4747.73 42.50 o 1 0 2 4861.19 4808.86 21.72 o 2 0 2 12737.37 12973.22 95.41 o 3 0 2 5246.94 5139.74 33.50 o 4 0 2 602.86 569.56 15.62 o 5 0 2 0.11 1.33 9.47 o 6 0 2 525.34 502.82 15.92 o 7 0 2 3075.61 2986.17 55.29 o 8 0 2 0.40 0.00 12.21 o 9 0 2 150.99 117.04 16.38 o 10 0 2 168.01 147.07 18.21 o 11 0 2 0.68 3.59 17.61 o 12 0 2 41.35 14.52 19.37 o 13 0 2 0.36 0.00 38.02 o -13 1 2 28.36 46.34 19.52 o -12 1 2 16.75 28.60 13.53 o -11 1 2 66.81 71.97 13.68 o -10 1 2 6.60 0.26 10.90 o -9 1 2 2.31 0.00 9.99 o -8 1 2 133.71 145.77 10.44 o -7 1 2 49.60 41.63 7.89 o -6 1 2 182.50 197.62 10.28 o -5 1 2 1264.67 1412.33 19.54 o -4 1 2 127.55 163.65 8.89 o -3 1 2 982.55 972.38 19.40 o -2 1 2 2781.34 2673.98 30.45 o -1 1 2 795.06 825.58 11.32 o 0 1 2 402.83 438.39 6.79 o 1 1 2 6904.73 6978.72 33.17 o 2 1 2 10660.78 10425.96 83.92 o 3 1 2 4558.46 4666.52 38.15 o 4 1 2 3068.03 3209.84 25.16 o 5 1 2 171.10 160.85 9.50 o 6 1 2 421.81 419.70 13.42 o 7 1 2 573.52 561.58 17.18 o 8 1 2 29.24 47.84 11.77 o 9 1 2 235.36 236.85 16.92 o 10 1 2 152.11 144.60 13.17 o 11 1 2 37.92 34.70 14.54 o 12 1 2 0.31 9.54 15.83 o -12 2 2 49.03 37.70 16.37 o -11 2 2 40.37 52.25 14.62 o -10 2 2 2.72 7.64 13.58 o -9 2 2 54.49 55.84 11.56 o -8 2 2 719.53 731.46 23.25 o -7 2 2 45.00 58.59 8.88 o -6 2 2 138.11 141.91 8.96 o -5 2 2 1513.99 1416.80 23.16 o -4 2 2 72.34 85.32 10.28 o -3 2 2 28.87 24.48 4.82 o -2 2 2 1459.86 1332.25 31.92 o -1 2 2 411.10 377.51 11.69 o 0 2 2 456.47 458.13 9.23 o 1 2 2 95.49 85.59 5.90 o 2 2 2 3717.78 3662.46 43.16 o 3 2 2 0.14 1.37 7.93 o 4 2 2 2135.34 2271.25 26.67 o 5 2 2 1335.25 1353.95 45.24 o 6 2 2 88.70 73.99 9.12 o 7 2 2 406.93 407.19 23.07 o 8 2 2 507.96 505.57 20.61 o 9 2 2 31.24 30.72 14.51 o 10 2 2 2.09 23.75 15.65 o 11 2 2 34.42 38.08 17.28 o 12 2 2 1.18 0.00 18.69 o -11 3 2 7.41 16.54 15.32 o -10 3 2 12.68 7.18 14.39 o -9 3 2 0.31 0.00 12.88 o -8 3 2 13.99 16.32 12.45 o -7 3 2 41.70 23.96 11.62 o -6 3 2 55.31 55.04 10.77 o -5 3 2 231.75 249.21 19.25 o -4 3 2 92.18 72.21 13.14 o -3 3 2 104.36 88.68 12.35 o -2 3 2 0.84 0.00 7.16 o -1 3 2 420.78 439.38 30.98 o 0 3 2 584.31 587.81 20.68 o 1 3 2 153.08 136.87 10.09 o 2 3 2 733.28 721.87 16.54 o 3 3 2 141.25 136.31 9.94 o 4 3 2 26.61 40.06 9.70 o 5 3 2 785.91 826.98 37.26 o 6 3 2 335.29 343.76 19.86 o 7 3 2 26.88 39.04 15.43 o 8 3 2 25.44 30.76 15.85 o 9 3 2 82.42 77.22 15.46 o 10 3 2 36.93 37.47 16.75 o 11 3 2 21.76 14.46 17.41 o -10 4 2 73.46 117.97 17.76 o -9 4 2 2.20 15.36 15.39 o -8 4 2 0.90 0.00 15.35 o -7 4 2 60.94 70.44 15.57 o -6 4 2 130.39 111.79 16.86 o -5 4 2 0.34 1.72 13.88 o -4 4 2 278.53 281.96 19.25 o -3 4 2 275.81 292.47 19.31 o -2 4 2 11.75 12.48 8.05 o -1 4 2 117.41 126.14 15.29 o 0 4 2 303.85 310.21 31.02 o 1 4 2 43.49 34.25 7.01 o 2 4 2 68.30 107.09 11.68 o 3 4 2 233.49 238.84 14.75 o 4 4 2 15.53 1.55 13.13 o 5 4 2 282.01 286.66 17.63 o 6 4 2 108.26 108.97 14.87 o 7 4 2 114.01 122.45 17.21 o 8 4 2 17.01 5.93 15.83 o 9 4 2 8.36 6.17 16.67 o -7 5 2 33.16 58.35 19.30 o -6 5 2 2.53 24.31 20.26 o -5 5 2 175.66 158.49 22.20 o -4 5 2 153.21 146.55 28.14 o -3 5 2 61.33 35.27 22.89 o -2 5 2 164.13 151.74 25.56 o -1 5 2 4.83 0.00 16.87 o 0 5 2 9.02 33.21 15.74 o 1 5 2 44.61 46.91 18.24 o 2 5 2 1.97 21.08 19.61 o 3 5 2 11.59 64.62 21.47 o 4 5 2 24.01 30.89 19.85 o 5 5 2 42.03 27.26 19.39 o 6 5 2 14.38 9.36 19.85 o 7 5 2 0.54 0.00 19.14 o -2 6 2 0.21 16.74 34.44 o -1 6 2 8.47 0.00 33.04 o 0 6 2 2.99 0.00 27.34 o 1 6 2 11.23 11.06 26.33 o 2 6 2 2.93 17.23 40.49 o -13 1 3 12.84 35.34 17.64 o -12 1 3 13.92 17.82 13.46 o -11 1 3 1.31 3.67 12.09 o -10 1 3 48.42 41.07 12.61 o -9 1 3 0.34 11.14 9.71 o -8 1 3 421.80 412.37 13.09 o -7 1 3 155.36 152.64 8.41 o -6 1 3 183.78 180.14 7.71 o -5 1 3 691.79 747.39 12.20 o -4 1 3 893.52 973.20 14.43 o -3 1 3 5452.63 5456.04 28.09 o -2 1 3 5447.85 5475.66 31.43 o -1 1 3 7058.01 6813.14 51.88 o 0 1 3 3498.24 3380.62 19.27 o 1 1 3 995.48 1012.16 9.76 o 2 1 3 398.50 369.94 6.30 o 3 1 3 1614.35 1560.31 22.25 o 4 1 3 363.18 363.33 11.58 o 5 1 3 298.87 316.90 17.37 o 6 1 3 0.03 1.84 8.35 o 7 1 3 102.56 122.65 11.36 o 8 1 3 1611.04 1663.05 63.54 o 9 1 3 84.21 67.39 13.14 o 10 1 3 6.21 7.08 11.91 o 11 1 3 29.15 21.50 13.70 o 12 1 3 11.94 10.34 18.09 o -12 2 3 2.26 0.00 16.20 o -11 2 3 8.01 9.42 14.15 o -10 2 3 54.26 41.55 13.21 o -9 2 3 1.23 0.00 10.22 o -8 2 3 0.54 13.50 7.10 o -7 2 3 64.26 64.54 8.98 o -6 2 3 142.98 132.67 6.95 o -5 2 3 1040.28 1086.77 26.40 o -4 2 3 44.68 43.67 6.64 o -3 2 3 850.10 816.31 38.11 o -2 2 3 247.51 239.28 11.16 o -1 2 3 1.72 4.92 5.88 o 0 2 3 558.47 535.28 9.84 o 1 2 3 359.98 350.44 7.62 o 2 2 3 174.08 180.24 9.00 o 3 2 3 126.27 143.39 10.22 o 4 2 3 177.66 196.77 15.46 o 5 2 3 341.23 311.21 26.72 o 6 2 3 133.63 124.58 10.01 o 7 2 3 77.80 75.08 14.96 o 8 2 3 0.01 15.53 11.67 o 9 2 3 13.98 16.46 15.05 o 10 2 3 25.88 38.24 15.97 o 11 2 3 16.08 31.84 17.56 o 12 2 3 4.36 0.00 19.34 o -11 3 3 124.27 112.73 16.17 o -10 3 3 2.81 14.51 14.27 o -9 3 3 0.74 5.67 12.56 o -8 3 3 301.56 302.92 18.21 o -7 3 3 102.82 79.36 12.77 o -6 3 3 2.93 1.11 9.93 o -5 3 3 200.67 208.30 13.92 o -4 3 3 32.24 17.20 6.51 o -3 3 3 22.70 12.67 3.65 o -2 3 3 924.92 995.88 27.85 o -1 3 3 1113.81 1097.70 21.85 o 0 3 3 517.54 546.96 22.48 o 1 3 3 178.19 187.27 8.72 o 2 3 3 587.60 574.45 15.83 o 3 3 3 148.82 158.88 11.28 o 4 3 3 320.45 296.73 19.40 o 5 3 3 22.28 46.15 14.03 o 6 3 3 183.18 174.71 17.92 o 7 3 3 135.90 154.21 17.08 o 8 3 3 245.87 256.87 20.62 o 9 3 3 15.33 35.90 17.53 o 10 3 3 91.52 102.28 18.87 o 11 3 3 0.87 4.83 17.80 o -10 4 3 33.16 52.50 17.28 o -9 4 3 0.25 3.05 15.32 o -8 4 3 10.72 7.79 14.77 o -7 4 3 1.24 0.00 14.94 o -6 4 3 72.48 59.25 15.83 o -5 4 3 14.99 15.08 14.40 o -4 4 3 63.98 77.02 17.41 o -3 4 3 114.61 116.54 17.44 o -2 4 3 2.39 0.00 9.27 o -1 4 3 157.86 158.63 12.12 o 0 4 3 499.27 522.00 24.47 o 1 4 3 23.53 12.03 7.08 o 2 4 3 436.75 397.39 19.19 o 3 4 3 46.47 65.93 12.62 o 4 4 3 24.55 26.58 13.54 o 5 4 3 320.49 368.69 22.75 o 6 4 3 150.88 177.77 15.93 o 7 4 3 6.51 19.26 15.94 o 8 4 3 32.03 18.06 15.98 o 9 4 3 11.51 4.34 17.58 o -7 5 3 89.15 122.54 19.58 o -6 5 3 48.68 43.35 22.10 o -5 5 3 6.30 17.15 21.19 o -4 5 3 38.36 56.08 25.63 o -3 5 3 10.83 15.29 22.37 o -2 5 3 28.59 32.45 21.84 o -1 5 3 35.67 29.06 15.03 o 0 5 3 42.77 37.07 16.34 o 1 5 3 5.25 15.96 18.61 o 2 5 3 0.70 6.40 19.79 o 3 5 3 12.58 28.14 20.42 o 4 5 3 18.35 20.04 19.06 o 5 5 3 1.84 14.18 19.62 o 6 5 3 0.46 0.00 19.33 o 7 5 3 8.32 0.00 19.69 o -2 6 3 23.55 16.15 34.21 o -1 6 3 0.44 0.00 33.84 o 0 6 3 4.59 27.78 28.17 o 1 6 3 38.72 18.20 30.65 o 2 6 3 4.29 0.00 41.56 o -13 0 4 93.06 55.50 23.46 o -12 0 4 1.87 0.00 23.68 o -11 0 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