#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181065 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/45/2214533.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_2214533_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; 2-Chloro-N-(3-nitrophenyl)acetamide ; _journal_coeditor_code BT2406 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3364 _journal_volume 63 _journal_year 2007 _space_group_IT_number 78 _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.9990 _cell_length_b 4.9990 _cell_length_c 35.8760 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8371 _cod_data_source_file bt2406Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G75 P43' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.88 _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' '-y, x, z+3/4' 'y, -x, z+1/4' 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 0 1 -42 5.41 -0.47 0.47 o 0 1 -41 1.42 0.03 0.32 o 1 1 -41 4.15 -0.34 0.34 o 0 0 -40 44.54 30.00 0.96 o 0 1 -40 1.65 1.26 0.29 o 1 1 -40 4.12 0.03 0.37 o 0 2 -40 4.06 -0.68 0.68 o 0 1 -39 7.51 4.19 0.83 o 1 1 -39 23.66 11.22 2.23 o -1 2 -39 4.69 0.97 0.70 o 0 2 -39 10.10 6.64 1.38 o 1 2 -39 3.23 0.02 1.02 o 0 1 -38 83.77 75.78 12.30 o 1 1 -38 13.86 9.43 2.51 o -1 2 -38 8.79 4.70 2.11 o 0 2 -38 5.74 5.37 0.78 o 1 2 -38 8.26 3.62 2.10 o 0 1 -37 5.32 5.56 0.50 o 1 1 -37 4.42 4.39 1.39 o -1 2 -37 0.48 0.59 0.25 o 0 2 -37 31.29 24.56 3.93 o 1 2 -37 18.43 15.02 3.84 o 2 2 -37 8.85 6.89 0.86 o 0 3 -37 12.44 10.43 0.31 o 0 0 -36 114.95 127.58 1.86 o 0 1 -36 0.93 1.59 0.16 o 1 1 -36 76.23 88.67 11.24 o -1 2 -36 8.68 6.48 2.46 o 0 2 -36 31.04 31.36 2.89 o 1 2 -36 5.14 5.07 0.84 o 2 2 -36 0.32 0.17 0.14 o -1 3 -36 11.04 11.59 6.51 o 0 3 -36 2.65 4.64 2.29 o 1 3 -36 0.87 -0.22 0.35 o 0 1 -35 40.60 38.76 3.55 o 1 1 -35 1.68 1.73 0.54 o -1 2 -35 15.29 12.89 5.14 o 0 2 -35 8.46 10.95 0.81 o 1 2 -35 35.46 35.25 4.63 o 2 2 -35 5.19 6.25 1.04 o -1 3 -35 12.70 10.65 6.95 o 0 3 -35 24.51 17.96 7.76 o 1 3 -35 9.10 7.30 4.17 o 0 1 -34 23.71 24.84 3.28 o 1 1 -34 59.11 64.10 6.19 o -1 2 -34 26.96 27.34 5.10 o 0 2 -34 7.75 8.25 0.28 o 1 2 -34 6.37 8.44 0.34 o 2 2 -34 25.63 30.38 4.52 o -2 3 -34 1.51 1.42 0.84 o -1 3 -34 5.36 5.60 2.69 o 0 3 -34 0.26 0.21 0.21 o 1 3 -34 6.14 5.55 2.61 o 2 3 -34 0.22 1.07 0.93 o 0 1 -33 97.46 94.08 12.03 o 1 1 -33 6.21 5.98 0.57 o -1 2 -33 24.92 23.34 6.14 o 0 2 -33 3.96 6.31 0.47 o 1 2 -33 65.04 68.04 3.37 o 2 2 -33 16.38 18.83 0.67 o -2 3 -33 1.23 1.09 0.33 o -1 3 -33 7.35 10.06 4.95 o 0 3 -33 12.11 9.89 2.69 o 1 3 -33 5.42 5.52 2.51 o 2 3 -33 8.74 13.50 8.03 o 0 0 -32 676.76 774.34 4.92 o 0 1 -32 98.34 119.03 13.57 o 1 1 -32 39.15 48.62 0.75 o -1 2 -32 1.11 0.88 0.35 o 0 2 -32 89.10 115.83 6.47 o 1 2 -32 1.36 2.57 0.46 o 2 2 -32 13.43 15.55 0.48 o -2 3 -32 28.57 42.37 13.03 o -1 3 -32 14.13 13.48 6.05 o 0 3 -32 1.16 1.16 0.21 o 1 3 -32 0.37 0.41 0.10 o 2 3 -32 1.49 4.46 2.39 o 0 1 -31 30.57 29.41 4.18 o 1 1 -31 11.94 14.13 0.32 o -1 2 -31 46.14 53.68 11.51 o 0 2 -31 18.76 23.33 1.20 o 1 2 -31 108.02 132.27 20.04 o 2 2 -31 53.18 77.27 0.94 o -2 3 -31 23.70 38.42 7.21 o -1 3 -31 31.30 34.53 11.35 o 0 3 -31 67.23 81.41 12.96 o 1 3 -31 12.20 9.00 2.94 o 2 3 -31 2.01 3.82 2.01 o -1 4 -31 10.85 12.98 0.39 o 0 4 -31 20.30 14.90 6.24 o 0 1 -30 185.00 175.26 23.21 o 1 1 -30 26.97 20.54 1.68 o -1 2 -30 34.82 40.19 7.80 o 0 2 -30 0.25 0.36 0.09 o 1 2 -30 23.85 31.03 3.64 o 2 2 -30 55.75 73.74 0.91 o -2 3 -30 2.81 2.83 0.43 o -1 3 -30 7.42 6.84 1.70 o 0 3 -30 19.33 18.32 3.55 o 1 3 -30 45.08 38.48 10.90 o 2 3 -30 10.71 11.78 7.50 o 3 3 -30 13.76 19.65 11.35 o -1 4 -30 1.06 3.39 1.57 o 0 4 -30 3.52 4.14 0.87 o 1 4 -30 10.59 10.25 7.22 o 0 1 -29 63.11 68.60 9.14 o 1 1 -29 246.93 266.13 5.87 o -1 2 -29 28.77 38.35 8.06 o 0 2 -29 42.50 47.56 3.34 o 1 2 -29 31.16 36.84 4.62 o 2 2 -29 3.53 4.29 0.16 o -2 3 -29 9.48 12.05 1.68 o -1 3 -29 8.04 9.36 2.69 o 0 3 -29 28.33 26.04 4.01 o 1 3 -29 2.08 1.41 0.33 o 2 3 -29 6.22 8.66 4.71 o 3 3 -29 2.20 2.54 1.58 o -1 4 -29 6.46 8.16 4.68 o 0 4 -29 14.78 16.81 4.73 o 1 4 -29 4.95 5.54 2.65 o 0 0 -28 60.57 70.19 1.19 o 0 1 -28 52.67 54.34 7.21 o 1 1 -28 102.63 96.02 5.62 o -1 2 -28 99.75 110.55 20.43 o 0 2 -28 130.20 132.52 9.57 o 1 2 -28 21.42 16.27 3.05 o 2 2 -28 40.03 53.49 0.78 o -2 3 -28 17.28 24.80 4.57 o -1 3 -28 20.62 19.92 5.43 o 0 3 -28 6.38 5.44 1.02 o 1 3 -28 7.22 4.67 1.24 o 2 3 -28 41.24 41.99 21.72 o 3 3 -28 7.12 13.02 6.93 o -2 4 -28 13.83 16.93 10.44 o -1 4 -28 7.93 8.83 4.14 o 0 4 -28 11.00 10.07 1.97 o 1 4 -28 27.77 32.86 17.47 o 2 4 -28 12.71 13.19 10.25 o 0 1 -27 20.15 17.13 3.14 o 1 1 -27 99.37 100.53 6.27 o -1 2 -27 19.32 17.27 4.06 o 0 2 -27 39.26 31.74 2.03 o 1 2 -27 6.66 9.64 1.23 o 2 2 -27 19.98 27.03 0.57 o -2 3 -27 0.01 -0.01 0.31 o -1 3 -27 68.82 71.36 16.88 o 0 3 -27 72.68 87.75 12.30 o 1 3 -27 118.73 112.47 27.31 o 2 3 -27 26.99 23.81 12.01 o 3 3 -27 6.99 9.02 5.23 o -2 4 -27 17.37 26.89 14.94 o -1 4 -27 16.26 23.75 8.18 o 0 4 -27 39.40 43.82 8.22 o 1 4 -27 55.11 63.89 26.79 o 2 4 -27 3.99 4.57 2.21 o 0 1 -26 226.92 192.22 29.12 o 1 1 -26 53.91 67.50 4.40 o -1 2 -26 303.72 323.14 65.74 o 0 2 -26 125.26 153.95 11.89 o 1 2 -26 106.68 115.42 16.37 o 2 2 -26 66.53 79.69 0.98 o -2 3 -26 2.89 3.92 0.21 o -1 3 -26 10.04 12.37 2.95 o 0 3 -26 3.07 2.95 0.54 o 1 3 -26 93.82 92.29 21.54 o 2 3 -26 11.54 11.34 6.09 o 3 3 -26 43.34 37.27 28.33 o -2 4 -26 16.10 22.87 12.08 o -1 4 -26 9.22 9.84 3.88 o 0 4 -26 12.71 14.65 2.87 o 1 4 -26 17.47 17.20 10.03 o 2 4 -26 6.09 8.21 5.13 o 0 1 -25 127.47 109.12 17.96 o 1 1 -25 45.66 49.41 7.93 o -1 2 -25 176.30 165.34 33.24 o 0 2 -25 91.37 102.34 8.45 o 1 2 -25 105.86 113.61 16.98 o 2 2 -25 103.21 121.33 1.18 o -2 3 -25 10.71 18.73 0.39 o -1 3 -25 154.91 159.08 32.57 o 0 3 -25 101.34 88.72 14.48 o 1 3 -25 32.15 31.28 7.05 o 2 3 -25 56.51 53.70 20.22 o 3 3 -25 10.28 9.82 6.30 o -2 4 -25 7.69 8.76 4.34 o -1 4 -25 9.78 10.77 3.26 o 0 4 -25 3.39 4.21 0.57 o 1 4 -25 44.57 50.06 19.63 o 2 4 -25 20.92 24.53 13.04 o 0 0 -24 1238.59 1147.45 5.67 o 0 1 -24 122.84 123.85 19.18 o 1 1 -24 238.09 257.02 2.63 o -1 2 -24 104.59 136.49 24.35 o 0 2 -24 27.71 30.99 3.56 o 1 2 -24 125.95 157.34 22.73 o 2 2 -24 1.22 2.10 0.39 o -2 3 -24 15.63 15.17 0.32 o -1 3 -24 4.68 5.29 1.00 o 0 3 -24 17.94 18.29 3.43 o 1 3 -24 28.82 21.92 6.34 o 2 3 -24 128.04 124.23 42.84 o 3 3 -24 1.36 2.79 1.48 o -2 4 -24 4.15 3.67 1.52 o -1 4 -24 4.75 7.76 1.89 o 0 4 -24 57.31 50.95 7.52 o 1 4 -24 3.37 2.75 0.93 o 2 4 -24 0.32 0.39 0.08 o 0 1 -23 13.82 10.74 1.95 o 1 1 -23 132.56 158.27 28.46 o -1 2 -23 406.94 432.46 78.54 o 0 2 -23 103.79 93.56 9.36 o 1 2 -23 27.20 33.74 0.79 o 2 2 -23 76.41 89.70 7.04 o -2 3 -23 15.12 17.94 1.13 o -1 3 -23 81.82 91.13 14.31 o 0 3 -23 37.44 36.19 4.91 o 1 3 -23 14.27 13.22 3.62 o 2 3 -23 1.28 1.31 0.11 o 3 3 -23 18.66 10.96 7.04 o -3 4 -23 9.16 14.78 8.93 o -2 4 -23 2.74 3.78 1.71 o -1 4 -23 108.25 139.83 31.74 o 0 4 -23 2.55 3.33 0.45 o 1 4 -23 87.37 99.03 38.28 o 2 4 -23 33.70 37.43 15.91 o 3 4 -23 2.93 3.99 2.09 o 0 5 -23 0.79 0.71 0.08 o 0 1 -22 173.07 131.85 21.01 o 1 1 -22 42.17 42.24 8.17 o -1 2 -22 90.14 90.23 18.27 o 0 2 -22 100.57 106.01 11.16 o 1 2 -22 142.67 162.12 3.05 o 2 2 -22 150.69 175.46 3.28 o -2 3 -22 115.57 127.84 5.60 o -1 3 -22 145.97 153.19 28.55 o 0 3 -22 42.27 44.78 6.47 o 1 3 -22 164.17 150.44 40.54 o 2 3 -22 13.41 16.97 5.61 o 3 3 -22 61.94 66.93 32.34 o -3 4 -22 14.76 18.81 10.68 o -2 4 -22 40.34 52.61 7.95 o -1 4 -22 16.09 14.27 3.65 o 0 4 -22 10.31 15.65 2.85 o 1 4 -22 40.00 45.82 18.71 o 2 4 -22 31.61 31.66 12.14 o 3 4 -22 0.96 2.06 0.97 o -1 5 -22 5.51 6.07 3.26 o 0 5 -22 5.99 5.51 1.61 o 1 5 -22 10.97 7.62 2.55 o 0 1 -21 239.30 206.34 32.68 o 1 1 -21 68.00 82.68 15.73 o -1 2 -21 63.89 57.82 10.27 o 0 2 -21 365.00 390.93 36.95 o 1 2 -21 86.92 93.29 5.53 o 2 2 -21 210.76 265.59 2.31 o -2 3 -21 177.25 204.93 4.73 o -1 3 -21 57.50 61.27 10.41 o 0 3 -21 127.91 106.70 15.42 o 1 3 -21 51.63 56.13 16.09 o 2 3 -21 162.19 144.29 44.79 o 3 3 -21 16.72 9.59 6.49 o -3 4 -21 2.98 4.43 2.45 o -2 4 -21 31.78 38.01 5.99 o -1 4 -21 81.50 89.61 21.44 o 0 4 -21 35.77 35.78 5.97 o 1 4 -21 146.92 160.58 62.83 o 2 4 -21 23.08 21.66 9.39 o 3 4 -21 10.63 9.50 7.26 o -1 5 -21 36.70 31.90 24.76 o 0 5 -21 14.37 10.55 2.65 o 1 5 -21 5.28 5.71 2.03 o 0 0 -20 2173.01 1745.74 7.30 o 0 1 -20 116.47 107.70 17.43 o 1 1 -20 883.84 911.67 161.22 o -1 2 -20 66.74 68.31 14.47 o 0 2 -20 12.94 12.78 1.00 o 1 2 -20 212.07 245.14 11.71 o 2 2 -20 172.80 195.91 2.60 o -2 3 -20 323.89 361.02 23.76 o -1 3 -20 23.78 23.77 2.76 o 0 3 -20 62.18 56.26 8.12 o 1 3 -20 17.80 20.82 4.56 o 2 3 -20 56.63 45.75 12.97 o 3 3 -20 22.75 14.12 9.61 o -3 4 -20 0.50 1.03 0.59 o -2 4 -20 52.55 60.40 7.83 o -1 4 -20 19.01 24.09 4.20 o 0 4 -20 9.19 9.74 1.83 o 1 4 -20 27.88 30.16 10.35 o 2 4 -20 2.10 1.89 0.66 o 3 4 -20 58.15 66.01 35.22 o -1 5 -20 11.51 8.12 4.54 o 0 5 -20 10.10 7.77 1.77 o 1 5 -20 45.43 34.75 12.09 o 0 1 -19 74.38 52.12 9.13 o 1 1 -19 20.61 16.55 2.99 o -1 2 -19 163.15 138.41 27.60 o 0 2 -19 416.09 419.61 41.25 o 1 2 -19 95.82 107.46 8.52 o 2 2 -19 156.98 176.17 1.37 o -2 3 -19 182.63 206.52 9.09 o -1 3 -19 26.08 24.18 4.29 o 0 3 -19 111.96 115.87 13.58 o 1 3 -19 226.87 224.73 57.31 o 2 3 -19 80.23 72.38 22.62 o 3 3 -19 25.42 16.35 11.46 o -3 4 -19 46.21 41.09 27.81 o -2 4 -19 2.02 2.52 1.20 o -1 4 -19 4.06 6.65 1.36 o 0 4 -19 26.78 25.21 4.49 o 1 4 -19 9.79 12.53 5.16 o 2 4 -19 15.10 13.82 6.04 o 3 4 -19 12.61 7.99 5.09 o -1 5 -19 5.63 7.50 4.46 o 0 5 -19 42.83 41.60 8.92 o 1 5 -19 1.85 1.81 0.58 o 0 1 -18 306.50 215.48 34.63 o 1 1 -18 0.92 5.78 9.65 o -1 2 -18 232.51 241.50 39.32 o 0 2 -18 72.89 87.36 7.97 o 1 2 -18 17.05 17.60 2.45 o 2 2 -18 142.06 155.45 4.94 o -2 3 -18 12.91 11.85 0.53 o -1 3 -18 199.29 198.54 34.63 o 0 3 -18 11.40 11.46 1.84 o 1 3 -18 2.22 1.75 0.22 o 2 3 -18 30.96 26.70 8.52 o 3 3 -18 114.30 104.82 50.41 o -3 4 -18 44.89 30.41 21.94 o -2 4 -18 14.90 21.20 2.37 o -1 4 -18 34.43 40.13 8.13 o 0 4 -18 19.79 22.43 3.50 o 1 4 -18 56.40 60.26 23.27 o 2 4 -18 2.29 1.82 0.42 o 3 4 -18 2.65 2.72 1.16 o -2 5 -18 8.40 14.32 8.43 o -1 5 -18 29.59 26.86 11.89 o 0 5 -18 31.89 28.41 5.07 o 1 5 -18 0.91 0.66 0.28 o 2 5 -18 28.19 22.87 11.67 o 0 1 -17 415.47 312.29 51.07 o 1 1 -17 233.26 255.88 46.67 o -1 2 -17 48.94 50.09 9.83 o 0 2 -17 42.15 37.82 4.71 o 1 2 -17 270.00 339.24 13.76 o 2 2 -17 93.32 101.16 2.82 o -2 3 -17 404.79 445.44 25.08 o -1 3 -17 301.17 296.68 54.41 o 0 3 -17 76.78 67.41 7.64 o 1 3 -17 115.52 122.21 46.02 o 2 3 -17 16.58 15.30 5.07 o 3 3 -17 23.62 18.50 11.03 o -3 4 -17 21.50 14.48 9.04 o -2 4 -17 61.03 88.68 11.46 o -1 4 -17 99.06 117.94 22.63 o 0 4 -17 77.51 76.27 11.45 o 1 4 -17 63.59 67.90 26.23 o 2 4 -17 4.35 6.27 2.44 o 3 4 -17 29.23 19.80 12.24 o -2 5 -17 15.01 22.64 13.94 o -1 5 -17 36.40 34.08 12.43 o 0 5 -17 8.69 8.31 1.99 o 1 5 -17 11.75 9.50 3.76 o 2 5 -17 11.82 7.37 3.98 o 0 0 -16 4265.23 3299.76 23.35 o 0 1 -16 1590.08 1372.84 239.77 o 1 1 -16 386.78 454.95 89.02 o -1 2 -16 192.27 193.67 30.37 o 0 2 -16 948.18 932.75 100.37 o 1 2 -16 50.67 56.04 0.98 o 2 2 -16 7.80 7.13 0.19 o -2 3 -16 413.10 421.56 25.09 o -1 3 -16 102.69 99.85 17.02 o 0 3 -16 46.78 42.17 5.87 o 1 3 -16 41.09 35.93 11.84 o 2 3 -16 213.64 211.68 69.21 o 3 3 -16 124.04 132.41 47.21 o -3 4 -16 136.98 126.99 72.74 o -2 4 -16 74.71 93.01 12.13 o -1 4 -16 12.42 14.63 3.73 o 0 4 -16 6.31 8.02 1.36 o 1 4 -16 32.20 33.03 15.26 o 2 4 -16 34.06 25.10 9.84 o 3 4 -16 106.48 110.08 50.19 o -2 5 -16 2.58 5.50 2.81 o -1 5 -16 21.34 20.18 7.53 o 0 5 -16 13.23 12.73 2.81 o 1 5 -16 38.94 37.41 14.50 o 2 5 -16 70.15 53.50 24.83 o 0 1 -15 869.16 726.34 132.88 o 1 1 -15 1049.85 1201.78 213.35 o -1 2 -15 326.40 283.30 46.18 o 0 2 -15 340.49 316.64 36.79 o 1 2 -15 622.21 760.65 30.20 o 2 2 -15 593.38 651.91 2.80 o -2 3 -15 320.57 358.52 18.43 o -1 3 -15 341.16 301.77 54.62 o 0 3 -15 197.10 184.68 22.73 o 1 3 -15 159.45 129.60 46.25 o 2 3 -15 10.37 13.25 4.35 o 3 3 -15 10.11 12.50 5.17 o -3 4 -15 78.55 57.85 33.65 o -2 4 -15 15.90 18.71 1.87 o -1 4 -15 1.14 1.39 0.76 o 0 4 -15 102.44 92.15 15.60 o 1 4 -15 51.86 57.26 22.41 o 2 4 -15 37.97 37.04 14.85 o 3 4 -15 1.59 4.29 2.39 o -2 5 -15 51.26 77.46 41.70 o -1 5 -15 65.99 76.48 26.48 o 0 5 -15 21.79 20.73 4.52 o 1 5 -15 13.60 8.58 4.55 o 2 5 -15 16.90 11.46 6.83 o 0 1 -14 1540.98 1211.82 227.20 o 1 1 -14 164.75 183.54 29.88 o -1 2 -14 81.25 84.62 12.62 o 0 2 -14 27.33 26.75 3.16 o 1 2 -14 228.08 283.26 5.94 o 2 2 -14 341.79 368.47 1.95 o -2 3 -14 43.82 44.52 3.50 o -1 3 -14 30.54 23.23 4.58 o 0 3 -14 86.96 85.74 9.05 o 1 3 -14 25.59 28.44 11.94 o 2 3 -14 24.83 15.85 6.80 o 3 3 -14 317.71 320.71 112.42 o -3 4 -14 11.09 10.00 5.43 o -2 4 -14 62.40 66.35 7.64 o -1 4 -14 259.64 322.45 62.20 o 0 4 -14 17.08 18.29 3.78 o 1 4 -14 109.12 104.97 40.62 o 2 4 -14 34.47 29.45 11.68 o 3 4 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