#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:11 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181060 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214099.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_2214099_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Svoboda, Ingrid' 'Fuess, Hartmut' _publ_section_title ; N-(2,4-Dichlorophenyl)acetamide ; _journal_coeditor_code BT2403 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3308 _journal_volume 63 _journal_year 2007 _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 102.547 _cell_angle_gamma 90.000 _cell_length_a 8.0552 _cell_length_b 11.7730 _cell_length_c 9.7286 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file bt2403Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G44 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.24 _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 1 0 0 2067.83 1992.31 9.81 o 2 0 0 10754.63 10891.13 43.85 o 3 0 0 3017.60 3066.50 10.29 o 4 0 0 627.74 537.74 3.57 o 5 0 0 0.23 -0.31 0.57 o 6 0 0 295.98 316.31 4.63 o 7 0 0 40.61 37.18 1.44 o 8 0 0 0.02 0.72 1.89 o 9 0 0 0.83 -0.40 1.34 o 1 1 0 28.85 37.45 0.62 o 2 1 0 5740.93 5645.35 10.24 o 3 1 0 42.82 20.65 0.51 o 4 1 0 3446.03 3371.02 7.53 o 5 1 0 108.57 94.39 0.79 o 6 1 0 207.74 186.29 1.19 o 7 1 0 30.97 27.47 1.03 o 8 1 0 61.29 63.15 1.49 o 9 1 0 0.45 0.67 0.55 o 0 2 0 46.23 55.62 1.17 o 1 2 0 1861.45 1998.27 7.54 o 2 2 0 7351.59 7432.79 17.23 o 3 2 0 349.63 332.28 1.12 o 4 2 0 39.46 58.57 0.79 o 5 2 0 177.52 175.45 1.35 o 6 2 0 18.30 22.76 0.79 o 7 2 0 1.11 0.78 0.63 o 8 2 0 50.79 52.84 1.53 o 9 2 0 3.82 2.28 1.78 o 1 3 0 49.01 47.89 0.56 o 2 3 0 1026.01 1033.88 4.23 o 3 3 0 50.29 52.36 0.49 o 4 3 0 45.93 47.45 0.46 o 5 3 0 739.18 735.88 5.56 o 6 3 0 405.17 425.54 3.42 o 7 3 0 13.73 14.36 1.08 o 8 3 0 32.99 38.12 1.47 o 9 3 0 30.13 32.82 1.91 o 0 4 0 235.14 251.10 1.20 o 1 4 0 31.69 33.08 0.44 o 2 4 0 22.09 17.99 0.48 o 3 4 0 251.83 255.67 1.44 o 4 4 0 2.18 3.26 0.52 o 5 4 0 0.29 -0.40 0.40 o 6 4 0 42.48 36.49 0.95 o 7 4 0 5.44 7.48 1.07 o 8 4 0 2.39 -0.17 0.98 o 9 4 0 7.31 2.13 1.88 o 1 5 0 3532.66 3774.16 9.89 o 2 5 0 183.52 171.63 1.27 o 3 5 0 1.23 3.16 0.47 o 4 5 0 221.04 233.41 1.45 o 5 5 0 283.08 287.24 1.92 o 6 5 0 137.51 138.25 1.79 o 7 5 0 73.44 73.21 1.31 o 8 5 0 25.05 23.13 1.66 o 9 5 0 17.60 16.79 2.14 o 0 6 0 442.95 494.20 3.11 o 1 6 0 60.00 62.43 0.70 o 2 6 0 680.47 680.24 3.70 o 3 6 0 1144.63 1143.06 5.71 o 4 6 0 8.63 4.18 0.78 o 5 6 0 163.77 164.44 1.51 o 6 6 0 1.68 0.62 0.70 o 7 6 0 15.15 14.14 1.35 o 8 6 0 4.79 2.91 2.06 o 1 7 0 664.02 642.56 2.22 o 2 7 0 10.51 8.40 0.62 o 3 7 0 530.68 568.98 2.11 o 4 7 0 405.62 403.44 4.35 o 5 7 0 81.83 76.74 2.07 o 6 7 0 1.92 0.02 0.31 o 7 7 0 0.02 -1.23 1.23 o 8 7 0 28.80 30.51 2.07 o 0 8 0 359.05 341.66 2.31 o 1 8 0 870.89 815.51 4.45 o 2 8 0 1.52 -0.08 0.45 o 3 8 0 116.55 105.64 1.10 o 4 8 0 952.08 989.11 7.63 o 5 8 0 354.88 380.02 4.85 o 6 8 0 84.09 81.02 1.44 o 7 8 0 2.51 0.11 1.05 o 8 8 0 1.20 1.76 1.84 o 1 9 0 627.64 627.46 2.98 o 2 9 0 10.59 10.85 0.95 o 3 9 0 53.95 49.32 1.15 o 4 9 0 6.70 10.70 1.49 o 5 9 0 0.01 1.36 1.01 o 6 9 0 38.89 36.32 1.62 o 7 9 0 32.32 27.80 2.34 o 0 10 0 55.05 54.49 1.47 o 1 10 0 67.86 65.38 1.10 o 2 10 0 128.31 138.03 1.39 o 3 10 0 359.96 355.70 2.27 o 4 10 0 225.33 222.41 4.01 o 5 10 0 6.66 5.01 1.52 o 6 10 0 8.56 6.99 1.59 o 7 10 0 13.12 13.57 2.24 o 1 11 0 201.03 191.08 2.33 o 2 11 0 6.50 6.09 1.08 o 3 11 0 0.80 0.09 0.91 o 4 11 0 28.16 24.65 1.58 o 5 11 0 0.76 -1.10 1.10 o 6 11 0 14.63 13.95 2.21 o 0 12 0 10.07 2.01 1.84 o 1 12 0 71.93 70.66 1.52 o 2 12 0 196.04 200.57 1.80 o 3 12 0 5.42 7.71 1.53 o 4 12 0 0.17 0.46 1.05 o 5 12 0 1.98 0.36 1.76 o 1 13 0 45.02 39.94 1.65 o 2 13 0 41.51 38.34 1.83 o 3 13 0 1.14 0.54 1.60 o 4 13 0 6.97 8.99 2.05 o 0 14 0 159.08 176.24 3.33 o 1 14 0 2.67 2.88 1.76 o 2 14 0 60.68 61.24 2.48 o 3 14 0 0.25 -0.63 2.02 o -9 1 1 42.30 45.31 1.85 o -8 1 1 30.08 29.73 1.28 o -7 1 1 29.65 28.22 0.95 o -6 1 1 101.54 96.19 0.96 o -5 1 1 737.00 770.91 2.46 o -4 1 1 345.31 310.32 1.23 o -3 1 1 175.60 200.40 0.79 o -2 1 1 7304.77 7485.09 23.94 o -1 1 1 391.61 396.65 1.80 o 0 1 1 2832.87 2836.04 5.21 o 1 1 1 170.77 191.72 0.74 o 2 1 1 1254.51 1238.03 3.48 o 3 1 1 367.06 352.21 1.44 o 4 1 1 4.15 7.80 0.36 o 5 1 1 123.65 106.21 0.79 o 6 1 1 67.23 55.82 0.83 o 7 1 1 169.67 183.19 2.69 o 8 1 1 282.74 314.86 2.67 o 9 1 1 16.83 19.67 2.26 o -9 2 1 2.42 2.83 1.69 o -8 2 1 7.90 8.50 1.42 o -7 2 1 7.46 3.30 1.20 o -6 2 1 19.21 16.87 0.79 o -5 2 1 283.84 332.37 1.34 o -4 2 1 3.55 4.75 0.40 o -3 2 1 85.54 64.01 0.35 o -2 2 1 1494.49 1408.45 2.96 o -1 2 1 281.29 294.97 1.04 o 0 2 1 699.91 704.32 3.15 o 1 2 1 36.22 46.33 0.34 o 2 2 1 147.48 162.21 0.92 o 3 2 1 3825.59 4102.11 8.22 o 4 2 1 682.15 643.41 1.82 o 5 2 1 66.16 86.66 1.52 o 6 2 1 2.82 4.85 0.91 o 7 2 1 9.81 9.23 0.97 o 8 2 1 13.40 12.57 1.58 o 9 2 1 0.12 0.20 1.14 o -9 3 1 9.17 13.79 1.75 o -8 3 1 43.34 43.13 1.32 o -7 3 1 112.45 108.72 1.46 o -6 3 1 17.62 14.40 0.87 o -5 3 1 15.43 14.76 0.57 o -4 3 1 557.37 521.13 2.20 o -3 3 1 955.42 942.68 3.78 o -2 3 1 634.58 656.57 2.53 o -1 3 1 76.02 64.93 0.53 o 0 3 1 1369.14 1428.94 2.90 o 1 3 1 111.47 131.37 0.82 o 2 3 1 84.97 84.48 0.65 o 3 3 1 0.24 0.20 0.21 o 4 3 1 6.14 5.29 0.47 o 5 3 1 358.22 336.80 2.64 o 6 3 1 164.93 167.97 1.53 o 7 3 1 7.74 6.95 1.20 o 8 3 1 21.54 16.78 1.61 o 9 3 1 6.02 6.15 1.97 o -9 4 1 1.60 -0.46 1.17 o -8 4 1 5.79 3.94 1.23 o -7 4 1 42.21 38.09 1.07 o -6 4 1 27.02 21.63 0.95 o -5 4 1 333.62 348.98 3.54 o -4 4 1 586.74 562.41 2.78 o -3 4 1 747.91 739.12 2.79 o -2 4 1 86.92 93.91 0.61 o -1 4 1 135.67 109.17 0.78 o 0 4 1 3193.76 3207.28 7.24 o 1 4 1 5986.87 6042.04 11.88 o 2 4 1 1463.28 1419.72 4.45 o 3 4 1 187.59 208.50 0.97 o 4 4 1 93.04 85.99 0.67 o 5 4 1 82.03 68.33 0.92 o 6 4 1 74.34 79.05 1.00 o 7 4 1 21.12 25.24 1.20 o 8 4 1 0.17 -1.16 1.16 o 9 4 1 3.48 0.45 1.55 o -9 5 1 0.31 -1.00 1.00 o -8 5 1 0.00 -0.66 0.66 o -7 5 1 0.54 -0.76 0.76 o -6 5 1 0.07 -0.47 0.47 o -5 5 1 36.42 27.22 0.82 o -4 5 1 26.66 16.89 0.59 o -3 5 1 732.18 733.30 4.97 o -2 5 1 13.34 15.00 0.52 o -1 5 1 1026.03 1088.81 4.50 o 0 5 1 14.89 10.98 0.35 o 1 5 1 0.19 1.96 0.34 o 2 5 1 158.97 146.26 0.75 o 3 5 1 153.99 135.55 1.09 o 4 5 1 36.11 41.26 0.67 o 5 5 1 59.32 48.95 0.81 o 6 5 1 0.20 -0.55 0.70 o 7 5 1 14.98 9.76 1.42 o 8 5 1 6.19 5.89 1.67 o 9 5 1 2.95 1.81 1.77 o -9 6 1 0.00 -0.43 2.81 o -8 6 1 0.16 -0.57 1.02 o -7 6 1 7.89 5.57 1.53 o -6 6 1 2.29 1.14 0.80 o -5 6 1 0.09 1.40 0.50 o -4 6 1 161.84 148.57 1.37 o -3 6 1 33.59 21.60 0.73 o -2 6 1 817.88 832.32 3.63 o -1 6 1 5654.72 6020.91 13.31 o 0 6 1 230.85 225.28 1.20 o 1 6 1 101.08 143.98 0.86 o 2 6 1 874.37 886.31 3.67 o 3 6 1 654.98 682.92 2.43 o 4 6 1 195.51 189.57 1.53 o 5 6 1 71.21 70.47 0.95 o 6 6 1 6.20 3.72 1.00 o 7 6 1 12.60 14.99 1.53 o 8 6 1 4.60 4.53 1.81 o -8 7 1 0.84 2.21 1.36 o -7 7 1 20.82 26.26 1.67 o -6 7 1 216.67 230.91 2.09 o -5 7 1 135.76 127.12 1.48 o -4 7 1 0.67 0.96 0.53 o -3 7 1 32.20 29.25 0.73 o -2 7 1 9.72 15.86 0.62 o -1 7 1 159.82 175.15 1.11 o 0 7 1 282.19 309.45 1.58 o 1 7 1 31.82 31.78 0.60 o 2 7 1 3.00 3.96 0.62 o 3 7 1 195.41 186.58 1.42 o 4 7 1 218.50 229.26 2.99 o 5 7 1 20.42 23.11 0.95 o 6 7 1 12.71 9.19 1.33 o 7 7 1 12.35 11.64 1.59 o 8 7 1 1.47 2.34 1.68 o -8 8 1 0.22 -0.03 1.45 o -7 8 1 0.74 -0.13 1.08 o -6 8 1 7.04 5.80 1.44 o -5 8 1 8.28 6.58 1.24 o -4 8 1 175.87 173.30 1.65 o -3 8 1 10.97 8.34 0.89 o -2 8 1 0.04 -0.26 0.56 o -1 8 1 322.01 325.02 1.86 o 0 8 1 99.85 104.68 0.90 o 1 8 1 20.07 20.52 0.65 o 2 8 1 266.96 259.76 1.55 o 3 8 1 119.30 121.37 2.02 o 4 8 1 7.78 9.77 1.04 o 5 8 1 3.09 5.41 0.92 o 6 8 1 2.75 0.14 0.65 o 7 8 1 1.79 0.46 0.79 o 8 8 1 0.01 -1.45 2.45 o -7 9 1 10.48 10.11 2.02 o -6 9 1 233.82 257.40 2.62 o -5 9 1 159.77 174.41 2.05 o -4 9 1 0.49 0.56 0.78 o -3 9 1 14.73 11.62 1.21 o -2 9 1 6.01 4.97 0.92 o -1 9 1 305.16 293.29 1.78 o 0 9 1 12.70 10.50 0.99 o 1 9 1 23.43 24.51 1.10 o 2 9 1 88.26 80.50 1.27 o 3 9 1 104.13 102.70 1.81 o 4 9 1 566.98 567.34 5.81 o 5 9 1 4.28 2.70 1.19 o 6 9 1 3.28 6.52 1.59 o 7 9 1 65.32 76.19 2.22 o -7 10 1 10.61 12.65 2.32 o -6 10 1 16.06 14.15 1.78 o -5 10 1 21.10 17.76 1.67 o -4 10 1 0.84 0.27 0.50 o -3 10 1 21.57 21.57 1.17 o -2 10 1 17.35 15.03 1.15 o -1 10 1 513.65 484.71 3.11 o 0 10 1 10.39 8.55 1.12 o 1 10 1 458.20 463.39 2.52 o 2 10 1 9.93 9.09 1.04 o 3 10 1 73.78 75.43 1.53 o 4 10 1 5.38 3.11 1.40 o 5 10 1 0.13 -0.19 0.64 o 6 10 1 21.29 18.79 1.92 o -6 11 1 42.80 36.88 2.21 o -5 11 1 1.11 0.28 1.18 o -4 11 1 26.82 25.13 1.72 o -3 11 1 413.31 427.16 3.29 o -2 11 1 12.41 26.37 1.28 o -1 11 1 87.02 90.21 1.41 o 0 11 1 2.60 3.87 1.47 o 1 11 1 5.73 1.26 0.82 o 2 11 1 10.46 9.62 1.28 o 3 11 1 13.23 10.41 1.35 o 4 11 1 96.63 103.64 2.10 o 5 11 1 67.97 75.04 1.75 o 6 11 1 7.47 10.93 2.21 o -5 12 1 21.39 21.14 2.26 o -4 12 1 41.32 39.62 2.18 o -3 12 1 2.24 1.38 1.26 o -2 12 1 0.34 -0.73 0.73 o -1 12 1 2.42 0.34 1.21 o 0 12 1 76.00 71.06 1.82 o 1 12 1 238.90 243.59 2.12 o 2 12 1 44.85 40.12 1.61 o 3 12 1 14.58 12.71 1.86 o 4 12 1 0.40 -0.95 0.95 o 5 12 1 10.57 8.19 2.10 o -4 13 1 1.02 0.38 0.79 o -3 13 1 8.18 9.54 2.57 o -2 13 1 6.70 7.74 1.83 o -1 13 1 39.32 39.35 1.87 o 0 13 1 75.41 77.72 1.89 o 1 13 1 6.28 7.09 1.66 o 2 13 1 49.90 51.50 1.87 o 3 13 1 20.34 18.32 2.29 o 4 13 1 0.60 2.14 1.69 o -3 14 1 3.35 1.31 2.98 o -2 14 1 75.98 80.63 2.24 o -1 14 1 52.35 49.03 2.34 o 0 14 1 17.49 16.75 2.12 o 1 14 1 0.01 -1.39 1.39 o 2 14 1 1.43 -1.32 1.85 o -10 0 2 3.61 -2.21 2.21 o -9 0 2 4.83 3.81 3.95 o -8 0 2 42.82 41.45 1.70 o -7 0 2 94.53 83.85 1.63 o -6 0 2 99.52 94.07 1.30 o -5 0 2 204.83 183.02 2.61 o -4 0 2 84.67 124.62 1.12 o -3 0 2 2995.46 3051.95 7.52 o -2 0 2 32486.68 31808.66 98.66 o -1 0 2 117.56 145.89 0.50 o 0 0 2 5602.98 5343.88 49.86 o 1 0 2 10360.96 10089.73 74.77 o 2 0 2 5028.80 4755.87 11.93 o 3 0 2 580.38 516.92 2.61 o 4 0 2 147.43 187.90 1.59 o 5 0 2 127.48 113.95 1.28 o 6 0 2 448.24 452.74 2.99 o 7 0 2 66.24 77.80 1.64 o 8 0 2 53.83 39.54 2.05 o 9 0 2 4.56 1.80 2.22 o -10 1 2 6.78 7.26 3.13 o -9 1 2 4.99 5.02 1.82 o -8 1 2 3.05 1.88 0.97 o -7 1 2 79.19 84.61 0.99 o -6 1 2 365.13 362.98 2.71 o -5 1 2 152.99 148.73 1.49 o -4 1 2 1196.33 1258.39 2.33 o -3 1 2 516.25 489.70 1.47 o -2 1 2 6033.36 5835.55 12.04 o -1 1 2 258.42 300.47 1.26 o 0 1 2 435.72 432.36 2.91 o 1 1 2 288.07 322.87 1.13 o 2 1 2 234.97 241.74 1.04 o 3 1 2 191.51 186.92 0.67 o 4 1 2 61.30 56.31 0.57 o 5 1 2 213.59 235.39 1.88 o 6 1 2 130.14 133.76 2.39 o 7 1 2 1.89 2.11 1.26 o 8 1 2 0.69 0.53 1.19 o 9 1 2 4.60 4.42 1.88 o -9 2 2 4.73 4.17 1.92 o -8 2 2 1.43 -0.83 0.83 o -7 2 2 9.65 8.06 1.22 o -6 2 2 1.65 -0.37 0.60 o -5 2 2 75.32 85.79 0.86 o -4 2 2 80.24 98.73 1.73 o -3 2 2 144.10 179.77 0.57 o -2 2 2 1743.19 1757.94 5.37 o -1 2 2 8538.43 8767.64 31.63 o 0 2 2 3977.80 3938.58 7.98 o 1 2 2 38.73 28.22 0.32 o 2 2 2 57.03 65.62 0.48 o 3 2 2 811.92 843.49 3.79 o 4 2 2 913.05 953.76 3.68 o 5 2 2 289.92 281.03 2.28 o 6 2 2 143.42 147.92 1.71 o 7 2 2 0.80 -0.49 0.65 o 8 2 2 28.85 23.06 1.75 o 9 2 2 2.51 0.80 2.09 o -9 3 2 1.78 0.79 0.96 o -8 3 2 85.38 90.51 1.43 o -7 3 2 98.62 105.90 1.23 o -6 3 2 27.15 24.18 0.79 o -5 3 2 462.30 472.82 2.71 o -4 3 2 161.45 154.09 1.00 o -3 3 2 18.51 17.85 0.31 o -2 3 2 1747.25 1794.08 4.84 o -1 3 2 63.12 50.45 0.42 o 0 3 2 54.59 62.07 0.50 o 1 3 2 2746.91 2901.53 8.63 o 2 3 2 7.41 9.29 0.34 o 3 3 2 2775.30 2952.83 8.49 o 4 3 2 192.87 200.59 1.40 o 5 3 2 0.28 -0.36 0.36 o 6 3 2 118.70 107.55 1.53 o 7 3 2 66.87 62.13 1.14 o 8 3 2 12.54 10.44 1.74 o 9 3 2 9.33 7.69 2.53 o -9 4 2 1.20 0.27 0.88 o -8 4 2 0.60 -0.30 1.09 o -7 4 2 0.02 0.05 0.37 o -6 4 2 24.85 24.43 0.91 o -5 4 2 0.26 -0.09 0.27 o -4 4 2 107.14 105.83 1.32 o -3 4 2 120.31 106.44 0.77 o -2 4 2 131.87 132.54 0.83 o -1 4 2 153.54 169.48 0.83 o 0 4 2 1308.42 1378.06 3.78 o 1 4 2 786.11 862.16 3.35 o 2 4 2 285.24 311.59 1.11 o 3 4 2 81.39 77.96 0.68 o 4 4 2 368.18 359.49 1.38 o 5 4 2 0.32 -0.19 0.19 o 6 4 2 1.18 -0.47 0.47 o 7 4 2 0.05 -0.40 0.40 o 8 4 2 0.06 -1.06 1.06 o -9 5 2 6.46 6.09 1.98 o -8 5 2 9.47 12.26 1.37 o -7 5 2 137.91 134.35 1.90 o -6 5 2 137.17 140.88 2.10 o -5 5 2 26.93 28.66 0.79 o -4 5 2 1171.02 1145.56 5.67 o -3 5 2 1811.82 1935.41 9.09 o -2 5 2 869.66 871.45 3.96 o -1 5 2 205.44 260.28 2.03 o 0 5 2 2173.84 2252.09 7.06 o 1 5 2 2.77 0.95 0.19 o 2 5 2 254.26 251.80 0.98 o 3 5 2 108.28 122.84 0.93 o 4 5 2 249.61 262.50 1.65 o 5 5 2 88.82 82.46 2.36 o 6 5 2 25.72 21.25 1.08 o 7 5 2 108.89 116.52 1.77 o 8 5 2 78.25 87.65 2.04 o -9 6 2 0.87 -0.76 1.33 o -8 6 2 27.09 25.35 1.85 o -7 6 2 38.99 33.21 1.50 o -6 6 2 188.55 184.62 1.83 o -5 6 2 152.44 163.88 2.19 o -4 6 2 52.66 42.85 0.79 o -3 6 2 9.03 12.44 0.72 o -2 6 2 29.55 32.00 0.65 o -1 6 2 56.96 32.92 0.62 o 0 6 2 1721.38 1753.51 6.84 o 1 6 2 318.48 311.14 1.15 o 2 6 2 426.11 443.31 1.87 o 3 6 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