#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231375.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_2231375_Fobs loop_ _publ_author_name 'Rodrigues, Vinola Z.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; N,N'-Bis(4-chlorophenylsulfonyl)adipamide ; _journal_coeditor_code ZJ2018 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2179 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.280 _cell_angle_beta 87.750 _cell_angle_gamma 81.160 _cell_length_a 5.5930 _cell_length_b 8.8270 _cell_length_c 9.9080 _exptl_crystal_F_000 254.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file zj2018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AS5 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.37 _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' 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 0 777.51 821.70 36.07 o 2 0 0 2506.42 2557.48 39.66 o 3 0 0 923.08 934.00 29.71 o 4 0 0 170.15 141.37 16.47 o 5 0 0 8.59 4.12 10.30 o 6 0 0 158.44 149.33 42.87 o -6 1 0 19.75 46.39 21.46 o -5 1 0 0.18 -3.25 14.05 o -4 1 0 40.47 57.06 22.44 o -3 1 0 80.09 111.31 15.26 o -2 1 0 279.05 299.39 21.32 o -1 1 0 131.35 117.74 15.10 o 1 1 0 89.28 75.34 12.55 o 2 1 0 558.72 593.26 22.66 o 3 1 0 72.51 85.07 12.06 o 4 1 0 48.90 57.47 11.65 o 5 1 0 4.26 8.05 9.85 o 6 1 0 1.83 40.92 27.27 o -6 2 0 6.94 21.33 18.14 o -5 2 0 34.55 55.99 27.31 o -4 2 0 139.89 136.15 34.17 o -3 2 0 758.74 776.11 42.52 o -2 2 0 12.61 27.97 12.57 o -1 2 0 930.44 896.61 29.46 o 0 2 0 112.86 93.46 11.66 o 1 2 0 1056.99 1072.06 33.55 o 2 2 0 886.78 862.68 38.19 o 3 2 0 235.85 231.54 17.37 o 4 2 0 378.23 391.37 26.70 o 5 2 0 0.67 6.85 11.83 o 6 2 0 97.58 77.08 31.35 o -6 3 0 0.04 47.49 21.50 o -5 3 0 5.50 33.72 26.26 o -4 3 0 215.47 245.25 46.14 o -3 3 0 16.39 7.38 9.78 o -2 3 0 1.08 7.07 14.09 o -1 3 0 1499.20 1556.99 45.81 o 0 3 0 268.85 247.04 20.15 o 1 3 0 297.25 325.33 23.24 o 2 3 0 48.67 59.27 11.73 o 3 3 0 142.88 148.90 31.49 o 4 3 0 172.48 160.86 24.46 o 5 3 0 10.72 -1.36 17.37 o 6 3 0 31.76 24.50 19.92 o -5 4 0 0.67 36.65 27.96 o -4 4 0 1.47 13.40 19.01 o -3 4 0 122.55 145.89 32.76 o -2 4 0 8.49 10.72 15.74 o -1 4 0 87.13 73.08 12.52 o 0 4 0 24.06 21.43 10.28 o 1 4 0 631.45 643.41 27.56 o 2 4 0 14.92 22.90 14.46 o 3 4 0 51.45 70.05 21.30 o 4 4 0 38.00 59.54 19.16 o 5 4 0 0.24 2.25 22.93 o 6 4 0 3.24 23.46 15.68 o -5 5 0 11.92 -13.83 22.69 o -4 5 0 296.77 319.54 56.07 o -3 5 0 18.70 25.79 21.80 o -2 5 0 449.61 467.70 59.28 o -1 5 0 252.12 224.77 24.35 o 0 5 0 0.15 -3.15 8.61 o 1 5 0 96.90 98.22 12.81 o 2 5 0 270.11 261.92 26.91 o 3 5 0 37.49 45.98 18.63 o 4 5 0 62.11 65.29 21.01 o 5 5 0 99.35 119.06 27.79 o 6 5 0 0.58 -9.98 20.01 o -4 6 0 26.36 17.38 21.68 o -3 6 0 64.53 100.18 33.42 o -2 6 0 8.97 12.40 20.15 o -1 6 0 3.77 -2.64 20.30 o 1 6 0 19.78 34.16 13.60 o 2 6 0 115.86 111.81 16.44 o 3 6 0 10.88 39.57 15.93 o 4 6 0 1.89 -10.25 14.83 o 5 6 0 4.40 30.11 18.93 o 6 6 0 22.40 3.84 24.08 o -4 7 0 38.78 71.53 35.66 o -3 7 0 97.84 128.49 35.54 o -2 7 0 341.93 367.33 61.27 o -1 7 0 0.05 -30.47 30.47 o 0 7 0 411.71 440.16 41.52 o 1 7 0 0.13 -2.65 11.53 o 2 7 0 209.60 184.59 27.94 o 3 7 0 2.81 6.76 11.56 o 4 7 0 139.68 172.13 31.93 o 5 7 0 1.85 12.67 38.78 o -3 8 0 0.41 14.90 24.76 o -2 8 0 83.89 99.06 35.80 o -1 8 0 19.32 1.01 20.60 o 0 8 0 53.15 90.48 36.42 o 1 8 0 0.57 7.82 12.45 o 2 8 0 86.30 96.01 23.42 o 3 8 0 1.35 -7.98 12.60 o 4 8 0 12.88 57.48 24.62 o 5 8 0 2.16 16.05 36.57 o -2 9 0 1.45 48.14 25.63 o -1 9 0 288.01 365.62 71.80 o 0 9 0 21.63 27.17 22.56 o 1 9 0 85.38 108.80 37.71 o 2 9 0 100.00 84.18 48.36 o 3 9 0 12.59 17.67 32.85 o 4 9 0 0.05 -21.47 21.47 o -1 10 0 39.19 59.90 40.05 o 0 10 0 28.03 -38.72 38.72 o 2 10 0 27.21 77.64 26.26 o 3 10 0 3.82 26.21 24.57 o -3 -10 1 0.35 29.62 41.95 o -1 -10 1 19.52 66.37 25.61 o 0 -10 1 3.85 25.73 29.08 o 1 -10 1 4.31 -34.63 34.63 o -4 -9 1 10.62 44.84 28.61 o -3 -9 1 0.58 22.11 21.76 o -2 -9 1 1.00 30.23 14.30 o -1 -9 1 112.58 136.22 29.21 o 0 -9 1 37.60 32.97 25.73 o 1 -9 1 12.26 -36.45 36.45 o 2 -9 1 212.50 224.50 58.88 o -5 -8 1 0.52 23.26 17.16 o -4 -8 1 13.88 -2.71 23.07 o -3 -8 1 9.32 9.73 17.00 o -2 -8 1 69.49 63.56 27.70 o -1 -8 1 2.51 -15.93 18.33 o 0 -8 1 140.02 107.07 38.72 o 1 -8 1 33.56 -5.31 25.20 o 2 -8 1 94.56 60.41 30.85 o 3 -8 1 11.10 -31.07 31.07 o -5 -7 1 37.26 44.31 61.75 o -4 -7 1 0.78 -29.16 29.16 o -3 -7 1 145.89 125.25 38.34 o -2 -7 1 46.44 41.20 16.09 o -1 -7 1 191.08 163.24 26.42 o 0 -7 1 4.74 -27.03 27.03 o 1 -7 1 248.46 238.37 50.59 o 2 -7 1 3.07 35.02 22.57 o 3 -7 1 178.97 188.48 47.03 o 4 -7 1 2.73 9.49 31.51 o -6 -6 1 0.40 73.45 30.87 o -5 -6 1 46.70 56.55 22.43 o -4 -6 1 0.78 -11.34 18.02 o -3 -6 1 66.76 45.62 23.84 o -2 -6 1 365.36 395.66 37.11 o -1 -6 1 100.18 116.68 21.54 o 0 -6 1 11.03 9.89 11.69 o 1 -6 1 38.78 52.79 27.53 o 2 -6 1 87.07 109.99 33.45 o 3 -6 1 1.58 20.16 25.77 o 4 -6 1 49.47 30.81 28.12 o -6 -5 1 3.17 6.34 37.88 o -5 -5 1 52.86 44.78 19.94 o -4 -5 1 1.32 -2.11 16.09 o -3 -5 1 81.66 62.58 26.94 o -2 -5 1 48.93 53.06 14.59 o -1 -5 1 35.86 40.48 9.19 o 0 -5 1 336.65 374.50 33.19 o 1 -5 1 42.44 48.44 12.03 o 2 -5 1 38.82 57.21 25.77 o 3 -5 1 431.38 455.85 61.83 o 4 -5 1 37.35 44.30 20.49 o 5 -5 1 8.07 8.13 22.64 o -6 -4 1 0.05 -6.56 14.21 o -5 -4 1 89.76 103.21 24.94 o -4 -4 1 13.15 17.71 18.14 o -3 -4 1 86.30 107.51 28.73 o -2 -4 1 788.17 788.10 51.58 o -1 -4 1 176.88 180.22 21.23 o 0 -4 1 85.30 87.18 16.28 o 1 -4 1 51.51 56.32 11.36 o 2 -4 1 40.28 72.76 26.25 o 3 -4 1 203.96 263.98 47.33 o 4 -4 1 79.21 107.58 27.21 o 5 -4 1 3.02 14.34 30.35 o -6 -3 1 9.61 38.79 28.33 o -5 -3 1 11.60 14.25 16.88 o -4 -3 1 2.59 12.43 13.33 o -3 -3 1 341.52 344.89 25.56 o -2 -3 1 54.90 61.39 8.60 o -1 -3 1 101.10 104.81 15.00 o 0 -3 1 440.97 438.27 28.39 o 1 -3 1 200.36 194.22 12.17 o 2 -3 1 0.84 -8.51 17.57 o 3 -3 1 28.15 31.44 19.22 o 4 -3 1 11.78 5.60 20.48 o 5 -3 1 4.47 40.82 27.17 o 6 -3 1 1.75 41.70 31.66 o -6 -2 1 31.87 -0.59 18.32 o -5 -2 1 94.51 115.10 22.87 o -4 -2 1 7.26 9.11 9.32 o -3 -2 1 901.07 939.61 43.04 o -2 -2 1 154.95 160.20 10.88 o -1 -2 1 12852.36 12875.67 90.02 o 0 -2 1 2648.78 2612.87 44.50 o 1 -2 1 556.63 519.74 40.19 o 2 -2 1 2097.80 2128.18 87.24 o 3 -2 1 1.43 0.84 8.41 o 4 -2 1 53.80 69.37 28.89 o 5 -2 1 166.30 126.16 39.27 o 6 -2 1 50.01 41.19 27.89 o -6 -1 1 11.54 23.63 22.89 o -5 -1 1 54.38 51.41 15.18 o -4 -1 1 49.02 52.56 11.75 o -3 -1 1 25.32 15.97 9.59 o -2 -1 1 31.68 41.22 9.47 o -1 -1 1 171.91 176.02 13.07 o 0 -1 1 749.53 763.55 18.74 o 1 -1 1 37.94 123.25 23.78 o 2 -1 1 899.87 934.83 50.61 o 3 -1 1 192.74 212.71 22.62 o 4 -1 1 25.19 50.24 26.21 o 5 -1 1 2.09 -12.87 23.55 o 6 -1 1 6.43 57.34 23.00 o -6 0 1 3.23 1.05 14.39 o -5 0 1 129.71 144.19 26.00 o -4 0 1 41.47 32.17 15.41 o -3 0 1 1.75 4.74 7.15 o -2 0 1 7.52 4.08 6.51 o -1 0 1 1279.29 1272.65 32.52 o 1 0 1 6185.28 6175.16 93.75 o 2 0 1 8.68 7.43 6.56 o 3 0 1 263.04 268.73 22.87 o 4 0 1 159.26 186.67 37.76 o 5 0 1 293.58 313.53 55.22 o 6 0 1 1.08 -28.48 28.48 o -6 1 1 2.79 -11.09 14.83 o -5 1 1 171.77 172.55 30.18 o -4 1 1 134.28 152.94 23.81 o -3 1 1 93.95 87.28 8.75 o -2 1 1 477.80 522.08 22.12 o -1 1 1 3056.49 3048.83 43.04 o 0 1 1 0.86 3.02 5.40 o 1 1 1 2341.41 2275.92 44.72 o 2 1 1 107.64 100.21 14.12 o 3 1 1 55.27 56.09 9.31 o 4 1 1 234.42 218.55 26.54 o 5 1 1 76.60 85.06 32.55 o 6 1 1 0.03 28.39 24.04 o -6 2 1 1.52 4.48 16.17 o -5 2 1 2.10 -7.46 13.40 o -4 2 1 156.50 182.94 27.93 o -3 2 1 603.34 633.36 37.17 o -2 2 1 1321.91 1349.19 47.55 o -1 2 1 485.95 430.18 23.95 o 0 2 1 7.01 8.93 4.77 o 1 2 1 2.57 1.26 5.31 o 2 2 1 236.39 247.99 21.67 o 3 2 1 107.95 106.23 17.45 o 4 2 1 1.71 -0.63 11.79 o 5 2 1 50.82 50.90 21.32 o 6 2 1 20.70 -8.90 21.68 o -6 3 1 4.41 4.84 17.31 o -5 3 1 83.51 86.02 25.47 o -4 3 1 10.14 15.02 13.14 o -3 3 1 279.02 279.32 27.85 o -2 3 1 105.62 113.83 24.18 o -1 3 1 14.10 11.09 7.68 o 0 3 1 1838.99 1801.15 34.12 o 1 3 1 1365.11 1294.74 31.47 o 2 3 1 20.15 17.82 9.57 o 3 3 1 103.20 106.44 18.47 o 4 3 1 331.17 322.57 35.83 o 5 3 1 42.89 29.27 20.84 o 6 3 1 0.48 5.22 15.38 o -5 4 1 1.89 6.38 38.39 o -4 4 1 48.71 47.62 19.44 o -3 4 1 13.85 19.59 11.04 o -2 4 1 4.64 7.81 9.36 o -1 4 1 21.72 22.29 7.60 o 0 4 1 17.82 18.76 6.85 o 1 4 1 54.19 54.05 8.68 o 2 4 1 769.75 838.18 35.94 o 3 4 1 33.51 36.36 13.33 o 4 4 1 4.74 22.80 14.35 o 5 4 1 116.06 121.96 31.64 o 6 4 1 12.57 39.06 18.44 o -5 5 1 41.21 69.30 46.81 o -4 5 1 1.42 -5.78 17.66 o -3 5 1 868.29 878.82 56.21 o -2 5 1 10.97 -2.59 8.94 o -1 5 1 141.24 137.60 19.70 o 0 5 1 30.24 27.75 9.71 o 1 5 1 150.54 152.88 14.15 o 2 5 1 42.87 45.43 9.47 o 3 5 1 467.60 459.27 41.11 o 4 5 1 64.50 67.91 19.67 o 5 5 1 19.43 7.80 16.12 o 6 5 1 69.17 76.36 33.44 o -4 6 1 16.40 50.89 34.03 o -3 6 1 122.66 88.27 29.71 o -2 6 1 10.99 2.39 17.65 o -1 6 1 76.69 71.53 16.37 o 0 6 1 203.06 205.07 21.48 o 1 6 1 21.29 21.94 9.26 o 2 6 1 0.06 10.64 8.22 o 3 6 1 8.57 10.28 13.13 o 4 6 1 41.11 35.66 39.50 o 5 6 1 4.22 3.13 14.13 o 6 6 1 24.39 36.87 23.56 o -4 7 1 16.55 98.75 42.99 o -3 7 1 1.63 31.45 25.18 o -2 7 1 206.95 238.18 51.90 o -1 7 1 82.51 73.03 31.54 o 0 7 1 86.86 84.96 21.31 o 1 7 1 613.90 634.93 39.18 o 2 7 1 4.33 -3.78 10.78 o 3 7 1 25.79 49.11 19.21 o 4 7 1 9.14 -8.32 13.54 o 5 7 1 16.75 -3.71 15.56 o -3 8 1 6.05 -32.30 32.30 o -2 8 1 9.38 -7.07 21.95 o -1 8 1 135.77 162.00 47.13 o 0 8 1 17.17 31.48 17.64 o 1 8 1 182.68 159.82 38.83 o 2 8 1 129.67 121.94 25.95 o 3 8 1 6.72 42.23 23.12 o 4 8 1 0.18 11.96 20.04 o 5 8 1 5.87 -16.87 28.33 o -2 9 1 26.70 3.44 25.17 o -1 9 1 16.47 4.15 22.63 o 0 9 1 33.08 2.44 31.70 o 1 9 1 93.39 98.18 48.38 o 2 9 1 3.23 40.52 16.14 o 3 9 1 28.65 87.90 55.89 o 4 9 1 2.29 60.82 35.98 o 0 10 1 1.33 40.94 36.40 o 1 10 1 23.32 77.41 42.41 o 2 10 1 0.02 -19.93 27.94 o 3 10 1 2.85 11.18 21.81 o -2 -10 2 0.00 -21.22 21.22 o -1 -10 2 16.85 78.54 18.00 o 0 -10 2 1.56 19.90 20.94 o -4 -9 2 3.50 -13.99 28.57 o -3 -9 2 4.49 -21.05 24.42 o -2 -9 2 37.06 17.50 63.23 o -1 -9 2 3.46 27.62 27.46 o 0 -9 2 28.69 13.78 28.71 o 1 -9 2 4.11 6.06 30.27 o 2 -9 2 5.10 62.98 38.99 o -4 -8 2 0.07 44.37 25.63 o -3 -8 2 58.21 142.95 42.63 o -2 -8 2 0.45 -17.19 17.19 o -1 -8 2 39.86 30.82 16.53 o 0 -8 2 114.97 91.92 34.58 o 1 -8 2 54.06 56.56 35.80 o 2 -8 2 28.19 17.33 21.64 o 3 -8 2 49.55 52.64 37.88 o -5 -7 2 11.62 18.11 28.18 o -4 -7 2 7.34 18.13 24.30 o -3 -7 2 65.48 41.94 23.76 o -2 -7 2 0.11 2.70 24.91 o -1 -7 2 114.72 106.29 22.30 o 0 -7 2 0.11 -23.83 25.38 o 1 -7 2 48.07 37.66 29.63 o 2 -7 2 64.22 61.58 32.62 o 3 -7 2 43.91 -17.08 23.85 o 4 -7 2 4.55 41.33 32.57 o -5 -6 2 19.97 35.16 30.49 o -4 -6 2 58.66 45.85 26.05 o -3 -6 2 404.83 345.68 56.35 o -2 -6 2 11.46 -1.74 10.20 o -1 -6 2 334.24 341.38 35.78 o 0 -6 2 25.19 34.55 22.64 o 1 -6 2 0.86 31.24 23.95 o 2 -6 2 26.14 60.55 32.97 o 3 -6 2 258.95 310.84 59.30 o 4 -6 2 10.36 26.84 29.66 o -6 -5 2 5.80 10.51 27.06 o -5 -5 2 2.69 10.37 18.97 o -4 -5 2 11.23 4.98 17.71 o -3 -5 2 31.90 2.52 13.68 o -2 -5 2 131.18 123.15 19.79 o -1 -5 2 0.50 11.58 14.22 o 0 -5 2 18.03 28.67 12.74 o 1 -5 2 0.74 -19.39 25.71 o 2 -5 2 35.35 7.18 24.78 o 3 -5 2 138.56 112.58 39.08 o 4 -5 2 19.47 24.98 21.77 o 5 -5 2 4.68 -12.67 27.53 o -6 -4 2 22.33 40.77 46.01 o -5 -4 2 0.50 -1.30 17.33 o -4 -4 2 509.07 538.95 67.41 o -3 -4 2 130.96 136.20 34.55 o -2 -4 2 830.43 816.86 42.53 o -1 -4 2 1654.31 1694.65 62.38 o 0 -4 2 299.93 249.33 25.98 o 1 -4 2 1061.57 1039.91 48.38 o 2 -4 2 154.92 142.31 19.86 o 3 -4 2 365.19 407.16 57.11 o 4 -4 2 198.87 169.04 39.01 o 5 -4 2 147.48 175.92 50.96 o -6 -3 2 3.39 21.96 22.72 o -5 -3 2 6.54 1.06 17.34 o -4 -3 2 1.37 5.30 13.43 o -3 -3 2 15.28 19.28 9.09 o -2 -3 2 312.96 322.54 19.39 o -1 -3 2 241.83 213.79 20.58 o 0 -3 2 454.24 495.34 25.41 o 1 -3 2 6.54 16.00 16.01 o 2 -3 2 168.67 185.54 35.64 o 3 -3 2 16.85 27.09 24.86 o 4 -3 2 1.64 1.64 14.90 o 5 -3 2 6.32 39.82 28.51 o 6 -3 2 0.28 62.35 37.30 o -6 -2 2 28.16 15.72 17.35 o -5 -2 2 12.23 29.81 24.59 o -4 -2 2 0.15 -5.16 9.84 o -3 -2 2 0.41 4.60 7.41 o -2 -2 2 44.25 47.44 7.65 o -1 -2 2 839.71 830.71 24.09 o 0 -2 2 6036.22 5895.89 73.51 o 1 -2 2 145.44 155.42 28.45 o 2 -2 2 201.04 218.16 33.39 o 3 -2 2 613.19 680.81 58.08 o 4 -2 2 157.77 146.72 24.52 o 5 -2 2 0.49 12.45 17.12 o 6 -2 2 4.61 15.44 25.49 o -6 -1 2 23.61 42.95 27.97 o -5 -1 2 250.25 241.87 31.99 o -4 -1 2 4.80 -1.71 10.05 o -3 -1 2 0.48 0.26 7.95 o -2 -1 2 63.31 59.04 11.76 o -1 -1 2 36.57 31.75 5.28 o 0 -1 2 1035.43 1059.93 32.88 o 1 -1 2 1823.97 1868.19 44.82 o 2 -1 2 291.99 293.39 33.88 o 3 -1 2 345.31 325.52 29.07 o 4 -1 2 7.98 14.56 26.30 o 5 -1 2 1.50 -14.36 16.69 o 6 -1 2 0.99 22.83 26.45 o -6 0 2 1.24 -10.75 32.52 o -5 0 2 0.20 2.26 11.85 o -4 0 2 159.88 166.20 26.14 o -3 0 2 302.12 282.47 26.92 o -2 0 2 180.97 178.98 18.23 o -1 0 2 740.17 730.06 22.63 o 0 0 2 3.22 2.85 5.84 o 1 0 2 33.16 39.20 6.95 o 2 0 2 24.93 45.41 11.01 o 3 0 2 0.19 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