#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217609.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_2217609_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; 2-Chloro-N-(3,5-dichlorophenyl)acetamide ; _journal_coeditor_code OM2202 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o420 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.200 _cell_angle_gamma 90.000 _cell_length_a 4.5670 _cell_length_b 24.3500 _cell_length_c 8.9030 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file om2202Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GA65 P21/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2646.78 2681.35 12.48 o 4 0 0 0.74 1.68 0.43 o 1 1 0 1388.38 1565.68 70.44 o 2 1 0 215.96 268.11 12.17 o 3 1 0 145.73 130.32 4.95 o 4 1 0 79.66 77.42 1.55 o 5 1 0 26.82 16.15 0.41 o 0 2 0 877.14 633.83 53.79 o 1 2 0 41.66 76.91 2.00 o 2 2 0 215.77 253.33 11.64 o 3 2 0 3.53 6.18 0.32 o 4 2 0 31.24 36.71 2.93 o 5 2 0 58.82 33.66 1.74 o 1 3 0 1341.35 1479.31 78.32 o 2 3 0 24.36 29.28 1.88 o 3 3 0 665.07 798.87 36.70 o 4 3 0 0.11 1.34 0.82 o 5 3 0 6.19 3.36 0.29 o 0 4 0 117.22 100.37 1.77 o 1 4 0 12089.30 10890.05 172.06 o 2 4 0 82.26 93.47 4.68 o 3 4 0 379.84 414.83 11.97 o 4 4 0 93.56 89.74 5.46 o 5 4 0 2.14 1.53 0.82 o 1 5 0 20604.36 19135.67 411.64 o 2 5 0 1103.52 1232.71 9.33 o 3 5 0 267.68 303.78 5.79 o 4 5 0 81.38 80.63 1.66 o 5 5 0 9.41 5.69 0.31 o 0 6 0 6128.27 4999.97 198.63 o 1 6 0 2681.47 4017.31 49.26 o 2 6 0 196.89 249.32 6.08 o 3 6 0 13.24 16.20 0.88 o 4 6 0 46.87 67.35 1.49 o 5 6 0 10.60 6.22 0.35 o 1 7 0 176.63 261.41 6.51 o 2 7 0 66.38 140.25 2.75 o 3 7 0 52.47 56.68 1.22 o 4 7 0 206.96 206.39 9.62 o 5 7 0 0.72 -0.12 0.74 o 0 8 0 11291.48 8924.40 326.93 o 1 8 0 94.15 127.45 4.50 o 2 8 0 1115.50 1881.89 12.79 o 3 8 0 65.02 82.04 3.95 o 4 8 0 2.98 3.96 1.08 o 5 8 0 20.35 22.84 0.69 o 1 9 0 78.79 100.90 2.54 o 2 9 0 3561.88 6624.25 52.95 o 3 9 0 8.27 14.14 0.73 o 4 9 0 3.64 6.78 0.67 o 5 9 0 1.32 1.21 0.45 o 0 10 0 530.73 568.22 21.56 o 1 10 0 57.08 69.52 3.46 o 2 10 0 1068.09 1954.36 48.36 o 3 10 0 176.68 255.26 5.07 o 4 10 0 82.95 112.15 2.52 o 5 10 0 31.89 31.91 0.73 o 1 11 0 159.34 164.36 5.09 o 2 11 0 7.51 13.58 0.71 o 3 11 0 170.99 249.84 5.09 o 4 11 0 2.93 1.18 0.88 o 0 12 0 113.73 102.05 3.44 o 1 12 0 278.54 286.77 4.54 o 2 12 0 158.48 240.40 4.08 o 3 12 0 764.28 1215.66 10.77 o 4 12 0 23.61 31.66 0.86 o 1 13 0 2836.40 2942.30 36.03 o 2 13 0 717.89 914.62 8.86 o 3 13 0 40.53 61.75 1.33 o 4 13 0 17.11 20.04 0.69 o 0 14 0 415.55 443.51 7.10 o 1 14 0 0.50 -0.08 0.39 o 2 14 0 37.15 50.49 2.70 o 3 14 0 185.59 228.38 5.26 o 4 14 0 2.76 3.55 0.41 o 1 15 0 410.17 460.18 9.45 o 2 15 0 38.21 43.61 0.84 o 3 15 0 15.75 16.76 0.65 o 4 15 0 13.03 11.81 0.72 o 0 16 0 588.84 537.45 22.10 o 1 16 0 366.23 375.35 9.43 o 2 16 0 538.70 575.74 8.57 o 3 16 0 19.29 18.73 0.92 o 4 16 0 19.09 20.95 0.50 o 1 17 0 453.20 451.36 16.28 o 2 17 0 909.66 940.31 15.38 o 3 17 0 0.02 0.42 0.49 o 4 17 0 0.13 0.07 0.47 o 0 18 0 105.94 95.58 4.50 o 1 18 0 19.17 17.52 0.53 o 2 18 0 75.23 83.76 1.81 o 3 18 0 23.85 23.87 0.57 o 4 18 0 42.63 45.93 0.95 o 1 19 0 20.59 20.94 0.88 o 2 19 0 3.22 3.02 0.39 o 3 19 0 92.69 89.11 2.48 o 4 19 0 24.68 22.71 0.47 o 0 20 0 46.81 46.05 1.82 o 1 20 0 1.30 0.12 0.50 o 2 20 0 100.01 101.65 2.41 o 3 20 0 1.32 0.21 0.54 o 1 21 0 894.11 777.51 19.76 o 2 21 0 1.78 1.61 0.76 o 3 21 0 4.60 4.76 0.29 o 0 22 0 492.18 430.82 14.91 o 1 22 0 23.28 16.32 0.59 o 2 22 0 6.06 6.89 0.40 o 3 22 0 4.29 3.37 0.26 o 1 23 0 4.39 2.93 0.36 o 2 23 0 103.05 88.03 2.46 o 3 23 0 38.47 35.45 1.10 o 0 24 0 50.45 37.56 1.13 o 1 24 0 5.40 5.28 0.47 o 2 24 0 33.64 25.39 0.78 o 3 24 0 0.25 0.67 0.23 o 1 25 0 14.60 11.62 0.59 o 2 25 0 21.76 15.14 0.55 o 0 26 0 197.81 132.28 3.01 o 1 26 0 48.72 37.64 1.17 o 2 26 0 8.47 7.59 0.39 o 1 27 0 2.60 2.46 0.31 o 0 28 0 35.45 24.57 0.74 o 1 28 0 15.62 12.01 0.39 o -5 0 1 7.62 4.81 0.35 o -3 0 1 175.64 215.69 3.44 o -1 0 1 521.56 663.06 3.79 o 1 0 1 613.44 637.44 3.95 o 3 0 1 565.37 551.68 5.87 o 5 0 1 217.20 119.60 2.43 o -5 1 1 95.28 51.09 1.01 o -4 1 1 19.41 21.94 0.48 o -3 1 1 364.12 393.11 13.48 o -2 1 1 3124.08 3409.20 418.21 o -1 1 1 2020.97 2074.67 93.45 o 0 1 1 1036.14 773.90 41.51 o 1 1 1 729.96 638.09 23.85 o 2 1 1 37.73 55.13 1.27 o 3 1 1 1.67 3.88 0.37 o 4 1 1 89.73 62.92 1.37 o 5 1 1 1.62 1.34 0.22 o -5 2 1 3.84 2.30 0.23 o -4 2 1 29.16 35.23 4.03 o -3 2 1 1.21 1.48 0.49 o -2 2 1 101.00 130.47 12.83 o -1 2 1 1795.79 1803.57 205.57 o 0 2 1 66.24 59.17 4.16 o 1 2 1 3046.30 2772.26 159.17 o 2 2 1 9.32 10.31 0.29 o 3 2 1 1749.18 1752.26 135.58 o 4 2 1 102.82 97.78 7.88 o 5 2 1 6.58 4.06 0.35 o -5 3 1 73.54 55.83 1.53 o -4 3 1 6.68 8.24 1.53 o -3 3 1 218.93 328.38 13.34 o -2 3 1 639.27 1172.80 87.11 o -1 3 1 6641.33 6053.00 509.09 o 0 3 1 115.44 77.18 5.97 o 1 3 1 5304.04 5365.38 274.39 o 2 3 1 2789.91 3163.28 24.59 o 3 3 1 94.16 86.69 1.74 o 4 3 1 31.52 26.57 0.64 o 5 3 1 16.34 9.17 0.94 o -5 4 1 6.84 5.82 0.68 o -4 4 1 485.55 462.65 22.36 o -3 4 1 79.49 130.06 8.20 o -2 4 1 2958.80 4697.17 211.03 o -1 4 1 3661.61 3337.70 177.01 o 0 4 1 188.71 129.48 9.01 o 1 4 1 682.61 567.52 91.49 o 2 4 1 1416.78 1362.81 6.32 o 3 4 1 86.06 91.42 2.86 o 4 4 1 159.31 155.66 13.05 o 5 4 1 7.33 4.97 0.27 o -5 5 1 5.58 6.13 0.34 o -4 5 1 14.31 18.30 0.82 o -3 5 1 49.57 63.12 1.37 o -2 5 1 187.31 310.87 4.79 o -1 5 1 7046.75 5561.70 486.13 o 0 5 1 789.70 612.20 38.83 o 1 5 1 904.21 954.68 75.66 o 2 5 1 606.00 589.01 35.48 o 3 5 1 10.65 11.86 0.44 o 4 5 1 302.72 264.71 3.43 o 5 5 1 5.58 2.35 0.22 o -5 6 1 2.94 4.63 0.51 o -4 6 1 76.33 97.98 4.89 o -3 6 1 171.98 232.08 19.09 o -2 6 1 682.37 1112.93 8.62 o -1 6 1 3392.08 3215.40 21.44 o 0 6 1 2010.43 1509.91 129.51 o 1 6 1 1348.15 1316.76 102.29 o 2 6 1 38.55 33.82 1.64 o 3 6 1 346.17 323.75 3.77 o 4 6 1 86.70 88.86 2.43 o 5 6 1 25.28 13.16 0.43 o -5 7 1 17.54 15.16 0.57 o -4 7 1 29.66 43.33 1.43 o -3 7 1 12.74 19.74 0.85 o -2 7 1 430.93 531.08 5.81 o -1 7 1 2538.68 2770.23 51.84 o 0 7 1 1142.98 1050.99 114.38 o 1 7 1 3991.50 3755.59 295.07 o 2 7 1 90.13 98.36 5.58 o 3 7 1 157.31 163.69 9.68 o 4 7 1 304.35 264.21 9.27 o 5 7 1 22.75 14.81 0.51 o -5 8 1 4.50 4.14 0.41 o -4 8 1 193.36 318.80 5.77 o -3 8 1 69.78 103.74 2.10 o -2 8 1 1511.82 2128.00 27.95 o -1 8 1 6.12 6.47 0.63 o 0 8 1 4656.06 4949.35 621.96 o 1 8 1 208.08 245.82 18.27 o 2 8 1 5.94 29.66 0.66 o 3 8 1 6.04 5.68 0.48 o 4 8 1 15.48 20.45 1.39 o -5 9 1 15.14 17.64 0.58 o -4 9 1 2.24 4.85 0.88 o -3 9 1 729.36 1150.49 30.56 o -2 9 1 4397.47 5172.47 116.61 o -1 9 1 3417.26 3644.44 29.09 o 0 9 1 178.17 298.96 43.39 o 1 9 1 1616.49 2039.03 97.87 o 2 9 1 9.43 12.33 0.50 o 3 9 1 737.05 878.62 46.71 o 4 9 1 71.79 69.44 4.24 o -5 10 1 4.23 4.10 0.30 o -4 10 1 1.59 1.62 1.78 o -3 10 1 114.30 168.72 3.60 o -2 10 1 56.77 85.37 1.88 o -1 10 1 421.94 453.88 4.62 o 0 10 1 75.43 143.68 14.20 o 1 10 1 1779.87 2829.82 90.59 o 2 10 1 13.04 21.13 1.53 o 3 10 1 473.33 595.90 34.60 o 4 10 1 27.64 29.17 1.66 o -5 11 1 8.21 12.39 1.17 o -4 11 1 28.36 42.67 0.97 o -3 11 1 37.85 50.45 2.17 o -2 11 1 142.30 159.90 3.08 o -1 11 1 686.52 764.04 19.11 o 0 11 1 1453.29 1700.98 135.41 o 1 11 1 11.97 13.17 2.54 o 2 11 1 1322.49 2328.19 49.57 o 3 11 1 46.10 83.21 1.76 o 4 11 1 67.46 86.51 4.56 o -4 12 1 41.70 61.91 1.31 o -3 12 1 457.58 651.15 6.92 o -2 12 1 225.66 287.78 4.02 o -1 12 1 662.63 631.97 9.80 o 0 12 1 2073.96 2189.49 131.99 o 1 12 1 383.74 621.97 30.99 o 2 12 1 200.81 354.60 20.70 o 3 12 1 80.70 181.35 6.98 o 4 12 1 14.12 20.22 0.79 o -4 13 1 0.54 0.61 0.65 o -3 13 1 276.04 359.79 6.32 o -2 13 1 287.24 316.21 8.84 o -1 13 1 0.55 0.52 0.72 o 0 13 1 0.85 0.87 0.49 o 1 13 1 31.53 42.23 1.13 o 2 13 1 241.65 433.10 9.31 o 3 13 1 91.87 203.65 11.89 o 4 13 1 72.78 111.15 2.37 o -4 14 1 0.56 -0.80 0.80 o -3 14 1 214.03 257.77 3.97 o -2 14 1 223.79 257.30 9.33 o -1 14 1 801.75 699.10 24.10 o 0 14 1 3147.14 3028.89 122.37 o 1 14 1 252.36 308.37 9.84 o 2 14 1 498.35 679.25 29.66 o 3 14 1 242.81 342.13 6.98 o 4 14 1 0.11 0.69 0.65 o -4 15 1 145.07 147.21 2.39 o -3 15 1 18.41 21.31 0.69 o -2 15 1 497.40 514.84 19.99 o -1 15 1 591.55 544.74 7.51 o 0 15 1 4.16 2.13 0.44 o 1 15 1 206.26 214.13 10.74 o 2 15 1 139.36 165.47 3.95 o 3 15 1 114.95 142.20 4.79 o 4 15 1 0.12 0.76 0.36 o -4 16 1 1.21 -0.19 0.58 o -3 16 1 23.27 25.71 0.90 o -2 16 1 51.73 58.75 3.50 o -1 16 1 117.44 111.51 3.17 o 0 16 1 723.88 714.68 20.75 o 1 16 1 143.74 159.75 5.03 o 2 16 1 141.74 185.14 8.51 o 3 16 1 30.25 40.15 0.87 o 4 16 1 26.25 30.24 0.68 o -4 17 1 28.57 25.91 1.10 o -3 17 1 69.62 78.87 1.67 o -2 17 1 32.69 35.23 0.75 o -1 17 1 59.00 60.33 1.27 o 0 17 1 120.37 130.00 3.55 o 1 17 1 232.62 221.14 6.02 o 2 17 1 19.00 25.07 0.73 o 3 17 1 175.22 180.40 4.58 o 4 17 1 15.55 15.37 0.43 o -4 18 1 188.72 174.19 5.99 o -3 18 1 15.09 18.39 0.57 o -2 18 1 66.04 58.54 1.25 o -1 18 1 39.46 38.65 0.81 o 0 18 1 228.69 213.88 7.61 o 1 18 1 43.30 42.93 0.90 o 2 18 1 31.96 39.89 0.83 o 3 18 1 34.62 35.60 0.76 o 4 18 1 8.47 8.57 0.29 o -4 19 1 4.14 3.11 0.55 o -3 19 1 14.68 11.19 0.46 o -2 19 1 74.94 76.74 1.55 o -1 19 1 0.86 1.38 0.36 o 0 19 1 173.64 151.59 5.15 o 1 19 1 541.51 530.94 6.77 o 2 19 1 482.25 468.69 11.21 o 3 19 1 0.05 0.03 0.51 o -3 20 1 149.81 139.40 4.95 o -2 20 1 76.77 71.89 3.89 o -1 20 1 335.14 302.97 6.71 o 0 20 1 66.98 55.49 1.65 o 1 20 1 160.22 159.45 7.63 o 2 20 1 10.94 10.31 0.48 o 3 20 1 34.23 33.61 0.72 o -3 21 1 5.26 5.46 0.31 o -2 21 1 17.28 15.30 0.52 o -1 21 1 33.32 32.25 2.43 o 0 21 1 20.11 20.83 0.40 o 1 21 1 114.76 99.38 3.97 o 2 21 1 7.44 6.82 0.41 o 3 21 1 0.30 -0.57 0.61 o -3 22 1 4.08 3.78 0.28 o -2 22 1 24.36 22.73 0.53 o -1 22 1 174.44 154.32 8.12 o 0 22 1 29.63 22.37 0.77 o 1 22 1 0.56 0.36 0.69 o 2 22 1 31.33 25.59 0.55 o 3 22 1 86.67 72.33 2.33 o -3 23 1 27.83 20.66 0.63 o -2 23 1 3.09 2.66 0.35 o -1 23 1 91.79 77.87 3.36 o 0 23 1 0.18 -0.03 0.45 o 1 23 1 6.83 6.52 0.37 o 2 23 1 105.54 84.47 2.46 o 3 23 1 21.43 16.82 0.51 o -3 24 1 3.65 2.82 0.31 o -2 24 1 31.93 24.22 0.78 o -1 24 1 39.46 30.83 0.86 o 0 24 1 71.51 58.56 1.70 o 1 24 1 80.54 61.50 1.92 o 2 24 1 1.81 1.37 0.35 o -2 25 1 22.22 16.71 0.55 o -1 25 1 0.33 0.27 0.78 o 0 25 1 38.35 29.99 0.69 o 1 25 1 5.63 3.99 0.43 o 2 25 1 19.14 13.97 0.51 o -2 26 1 7.00 5.75 0.35 o -1 26 1 22.07 16.35 0.55 o 0 26 1 79.27 57.96 1.27 o 1 26 1 1.91 1.64 0.31 o 2 26 1 4.69 5.28 0.35 o -2 27 1 9.96 7.08 0.31 o -1 27 1 1.36 0.98 0.35 o 0 27 1 61.63 46.75 0.98 o 1 27 1 1.15 1.49 0.27 o -1 28 1 2.89 2.58 0.27 o 0 28 1 85.28 60.97 1.13 o 1 28 1 0.31 0.39 0.43 o -4 0 2 15.54 11.82 0.55 o -2 0 2 94.66 138.34 2.23 o 0 0 2 5.17 6.77 0.17 o 2 0 2 4.08 4.03 0.35 o 4 0 2 196.17 141.00 3.17 o -5 1 2 0.22 0.05 0.27 o -4 1 2 82.86 87.18 5.13 o -3 1 2 143.98 165.08 12.93 o -2 1 2 1907.49 1953.21 80.44 o -1 1 2 2959.13 2615.65 138.73 o 0 1 2 2261.31 1788.30 48.29 o 1 1 2 106.62 91.71 1.09 o 2 1 2 93.96 109.98 4.21 o 3 1 2 598.94 561.30 4.38 o 4 1 2 24.81 19.48 0.48 o 5 1 2 0.10 0.29 0.17 o -5 2 2 0.02 0.37 0.41 o -4 2 2 56.92 76.78 13.81 o -3 2 2 1435.96 1556.23 292.15 o -2 2 2 0.82 2.61 0.29 o -1 2 2 9785.87 7745.59 685.87 o 0 2 2 3091.54 2368.04 120.59 o 1 2 2 1540.92 1230.08 60.07 o 2 2 2 200.74 219.57 2.84 o 3 2 2 318.12 334.49 22.93 o 4 2 2 4.71 4.65 0.34 o 5 2 2 5.80 2.60 0.43 o -5 3 2 37.73 27.35 0.65 o -4 3 2 116.23 128.71 12.17 o -3 3 2 95.81 132.19 5.44 o -2 3 2 997.96 1118.04 96.91 o -1 3 2 18.43 8.57 1.08 o 0 3 2 8379.94 6222.19 385.06 o 1 3 2 1022.71 1078.71 68.23 o 2 3 2 3313.72 3593.18 60.17 o 3 3 2 11.30 13.05 0.47 o 4 3 2 12.84 13.26 0.46 o -5 4 2 0.44 1.47 0.57 o -4 4 2 181.56 248.58 14.65 o -3 4 2 68.77 73.73 9.06 o -2 4 2 2.58 1.04 3.33 o -1 4 2 1610.46 1342.28 159.33 o 0 4 2 209.65 173.31 10.90 o 1 4 2 128.32 84.01 12.54 o 2 4 2 1.38 3.16 0.29 o 3 4 2 100.47 85.52 2.25 o 4 4 2 8.51 9.85 0.44 o -5 5 2 46.12 36.36 0.92 o -4 5 2 28.92 36.60 1.22 o -3 5 2 19.20 20.50 1.49 o -2 5 2 719.02 768.20 58.33 o -1 5 2 55.11 30.73 1.64 o 0 5 2 2731.95 2126.32 163.46 o 1 5 2 14.93 11.64 0.92 o 2 5 2 1689.95 1427.62 97.51 o 3 5 2 27.93 23.66 1.55 o 4 5 2 5.13 8.86 0.53 o -5 6 2 3.33 2.42 1.00 o -4 6 2 222.22 361.70 29.17 o -3 6 2 788.37 912.25 105.38 o -2 6 2 88.37 74.34 9.94 o -1 6 2 8014.94 5632.45 605.14 o 0 6 2 260.61 221.45 15.00 o 1 6 2 418.34 418.40 45.44 o 2 6 2 556.53 562.95 40.12 o 3 6 2 12.16 9.15 0.43 o 4 6 2 80.10 80.48 1.68 o -5 7 2 0.05 -0.41 0.69 o -4 7 2 36.02 65.68 8.31 o -3 7 2 43.36 45.52 13.91 o -2 7 2 1677.53 1880.65 98.04 o -1 7 2 149.65 80.74 7.59 o 0 7 2 1088.03 839.37 58.93 o 1 7 2 752.04 794.34 76.92 o 2 7 2 1.26 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