#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229599.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_2229599_Fobs loop_ _publ_author_name 'Shakuntala, K.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; 2,5-Dichloroanilinium 4-chlorobenzenesulfonate ; _journal_coeditor_code BT5496 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o967 _journal_volume 67 _journal_year 2011 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.260 _cell_angle_gamma 90.000 _cell_length_a 9.7920 _cell_length_b 6.8020 _cell_length_c 10.8790 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8002 _[local]_cod_data_source_file bt5496Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S54 P21/M' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.69 _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' '-x, -y, -z' 'x, -y-1/2, 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 2 0 0 1757.35 1896.52 7.61 o 3 0 0 1830.85 2068.71 8.13 o 4 0 0 146.10 146.30 3.82 o 5 0 0 2694.71 2941.90 4.71 o 6 0 0 148.31 126.34 1.12 o 7 0 0 235.12 206.96 1.51 o 8 0 0 725.57 621.35 4.18 o 9 0 0 55.74 69.18 1.15 o 10 0 0 10.19 6.34 0.71 o 11 0 0 479.27 443.52 4.85 o 12 0 0 37.54 35.27 1.78 o 1 1 0 584.14 647.08 1.99 o 2 1 0 184.63 172.01 1.96 o 3 1 0 151.97 137.99 0.88 o 4 1 0 4511.73 4784.52 15.83 o 5 1 0 138.31 172.35 1.58 o 6 1 0 537.94 515.04 4.96 o 7 1 0 52.10 51.82 0.73 o 8 1 0 2.86 14.64 6.89 o 9 1 0 156.56 180.76 1.84 o 10 1 0 47.19 47.51 1.52 o 11 1 0 9.75 6.73 0.88 o 12 1 0 15.53 18.02 1.14 o 0 2 0 42309.18 39081.47 102.23 o 1 2 0 229.29 215.27 1.53 o 2 2 0 62.20 49.75 0.88 o 3 2 0 77.80 79.57 1.15 o 4 2 0 40.51 45.09 1.09 o 5 2 0 473.35 521.41 5.11 o 6 2 0 242.85 216.59 1.98 o 7 2 0 5.55 6.52 0.49 o 8 2 0 919.71 903.73 3.98 o 9 2 0 29.24 36.17 0.72 o 10 2 0 17.85 19.69 0.77 o 11 2 0 435.50 435.77 2.46 o 1 3 0 78.38 78.06 1.01 o 2 3 0 392.37 422.13 7.87 o 3 3 0 4.01 4.53 0.27 o 4 3 0 501.26 479.69 2.30 o 5 3 0 86.72 104.05 1.57 o 6 3 0 20.41 20.23 0.67 o 7 3 0 5.23 5.72 0.54 o 8 3 0 8.36 9.81 0.97 o 9 3 0 3.39 4.85 0.63 o 10 3 0 9.49 9.95 0.72 o 11 3 0 42.50 38.95 1.76 o 0 4 0 8577.70 7992.85 50.32 o 1 4 0 148.71 164.52 6.85 o 2 4 0 109.87 123.32 1.91 o 3 4 0 29.56 26.65 1.15 o 4 4 0 138.15 137.30 2.10 o 5 4 0 203.84 200.96 2.58 o 6 4 0 137.14 125.39 2.26 o 7 4 0 9.30 11.56 1.31 o 8 4 0 353.53 380.59 4.13 o 9 4 0 46.12 50.34 1.96 o 10 4 0 16.58 16.99 1.62 o 1 5 0 85.60 87.28 1.18 o 2 5 0 0.85 2.36 0.71 o 3 5 0 75.90 78.61 1.76 o 4 5 0 393.40 351.41 3.45 o 5 5 0 38.18 35.40 1.52 o 6 5 0 78.58 87.83 2.15 o 7 5 0 0.41 1.03 1.17 o 8 5 0 11.03 10.15 1.35 o 9 5 0 9.30 8.23 1.46 o 0 6 0 2277.06 2091.50 8.23 o 1 6 0 104.79 119.78 1.58 o 2 6 0 115.42 125.27 1.74 o 3 6 0 44.81 42.54 1.14 o 4 6 0 109.68 108.84 5.56 o 5 6 0 144.43 134.06 2.54 o 6 6 0 26.11 27.90 1.65 o 7 6 0 18.55 18.20 1.59 o 8 6 0 43.25 47.08 2.00 o 1 7 0 13.46 11.43 0.96 o 2 7 0 0.13 0.40 0.83 o 3 7 0 18.81 18.45 2.00 o 4 7 0 74.35 61.24 5.26 o 5 7 0 7.36 5.09 1.27 o 6 7 0 6.09 7.54 1.49 o 0 8 0 318.84 251.35 3.50 o 1 8 0 18.63 24.81 1.27 o 2 8 0 2.01 3.02 1.01 o 3 8 0 0.51 0.40 0.89 o 4 8 0 27.38 27.03 1.86 o -12 0 1 87.40 100.20 2.38 o -11 0 1 122.95 122.75 2.49 o -10 0 1 5.86 4.03 0.66 o -9 0 1 21.45 30.87 1.35 o -8 0 1 293.43 297.65 1.60 o -7 0 1 10.27 8.84 0.46 o -6 0 1 1476.01 1540.30 7.93 o -5 0 1 750.05 865.99 2.06 o -4 0 1 472.67 558.07 4.56 o -3 0 1 6301.01 6424.11 28.99 o -2 0 1 11.53 12.45 0.60 o -1 0 1 0.27 2.11 0.22 o 1 0 1 737.10 722.09 1.92 o 2 0 1 1079.31 1198.22 3.25 o 3 0 1 169.68 160.22 1.03 o 4 0 1 131.87 132.50 3.11 o 5 0 1 3379.94 3398.31 4.85 o 6 0 1 120.60 111.14 1.57 o 7 0 1 24.54 32.62 1.18 o 8 0 1 261.26 223.41 2.67 o 9 0 1 76.10 70.57 1.71 o 10 0 1 0.68 0.44 0.87 o 11 0 1 23.60 23.00 1.15 o 12 0 1 1.81 1.17 0.80 o -12 1 1 0.52 1.60 0.88 o -11 1 1 60.48 55.54 1.48 o -10 1 1 2.23 1.03 0.62 o -9 1 1 103.57 107.12 0.96 o -8 1 1 1026.01 995.26 4.88 o -7 1 1 37.75 39.64 0.52 o -6 1 1 139.30 139.56 1.39 o -5 1 1 4100.18 4285.63 10.14 o -4 1 1 27.51 27.46 0.81 o -3 1 1 1129.73 1097.17 4.42 o -2 1 1 1354.14 1376.12 1.73 o -1 1 1 1110.90 1155.41 2.67 o 0 1 1 261.64 278.53 1.07 o 1 1 1 373.32 350.67 1.52 o 2 1 1 4.01 1.90 0.28 o 3 1 1 7196.10 7310.54 235.69 o 4 1 1 1036.25 1145.35 7.15 o 5 1 1 625.30 593.73 5.67 o 6 1 1 438.87 457.04 4.68 o 7 1 1 30.06 31.68 0.83 o 8 1 1 84.09 88.88 1.33 o 9 1 1 99.57 105.10 1.46 o 10 1 1 15.49 13.55 1.03 o 11 1 1 315.74 310.97 3.73 o 12 1 1 67.64 69.08 1.03 o -11 2 1 223.29 233.10 1.89 o -10 2 1 0.01 -0.24 0.61 o -9 2 1 87.48 102.50 1.14 o -8 2 1 20.91 23.47 0.78 o -7 2 1 0.29 0.69 0.35 o -6 2 1 261.05 256.44 1.68 o -5 2 1 211.59 232.22 1.15 o -4 2 1 1.88 3.10 0.32 o -3 2 1 1169.79 1141.59 1.92 o -2 2 1 42.25 45.89 1.10 o -1 2 1 992.43 1149.41 2.81 o 0 2 1 1.63 9.84 2.19 o 1 2 1 1.23 2.22 0.51 o 2 2 1 45.71 53.00 0.93 o 3 2 1 53.19 56.39 1.07 o 4 2 1 173.64 196.22 2.03 o 5 2 1 2868.67 2998.69 5.64 o 6 2 1 3.72 3.76 0.46 o 7 2 1 58.09 51.91 1.02 o 8 2 1 162.13 154.72 1.69 o 9 2 1 0.07 0.72 0.67 o 10 2 1 10.16 11.43 0.58 o 11 2 1 45.09 47.00 1.21 o -11 3 1 29.27 29.29 1.15 o -10 3 1 11.96 15.05 0.77 o -9 3 1 17.72 18.02 0.71 o -8 3 1 735.21 750.37 4.67 o -7 3 1 81.99 72.86 0.80 o -6 3 1 151.71 150.48 1.09 o -5 3 1 3180.75 3348.90 6.81 o -4 3 1 65.27 76.57 0.88 o -3 3 1 805.09 786.04 1.65 o -2 3 1 0.52 1.53 0.23 o -1 3 1 304.18 289.22 3.17 o 0 3 1 162.31 181.13 2.21 o 1 3 1 327.00 433.22 2.71 o 2 3 1 14.67 15.93 0.81 o 3 3 1 1021.09 989.67 4.45 o 4 3 1 360.91 365.27 2.99 o 5 3 1 59.08 58.02 1.54 o 6 3 1 20.84 20.38 1.25 o 7 3 1 20.62 19.74 1.27 o 8 3 1 0.06 2.34 1.13 o 9 3 1 97.04 101.47 1.16 o 10 3 1 0.18 0.23 0.63 o 11 3 1 275.22 297.99 2.72 o -10 4 1 5.64 6.79 1.46 o -9 4 1 41.96 47.13 1.85 o -8 4 1 6.90 6.93 0.84 o -7 4 1 18.08 20.36 1.38 o -6 4 1 109.56 110.89 2.10 o -5 4 1 181.82 179.34 2.36 o -4 4 1 8.40 6.68 0.98 o -3 4 1 395.84 387.17 3.02 o -2 4 1 57.98 58.81 0.89 o -1 4 1 108.07 112.95 1.91 o 0 4 1 10.21 8.14 0.71 o 1 4 1 64.88 72.67 3.47 o 2 4 1 9.02 7.75 0.84 o 3 4 1 48.58 44.68 1.30 o 4 4 1 16.00 17.66 1.12 o 5 4 1 875.09 917.42 5.43 o 6 4 1 69.89 76.11 1.94 o 7 4 1 39.85 41.33 1.66 o 8 4 1 105.66 105.92 2.50 o 9 4 1 0.10 0.66 1.23 o 10 4 1 8.22 9.41 1.53 o -9 5 1 34.15 32.99 1.86 o -8 5 1 174.47 167.19 2.99 o -7 5 1 4.76 5.22 1.30 o -6 5 1 144.46 152.76 2.53 o -5 5 1 484.33 482.01 4.12 o -4 5 1 18.59 22.70 1.38 o -3 5 1 62.12 61.95 1.10 o -2 5 1 153.53 149.63 5.13 o -1 5 1 190.28 175.15 1.59 o 0 5 1 38.62 31.54 1.29 o 1 5 1 15.84 16.52 1.06 o 2 5 1 69.93 72.04 1.19 o 3 5 1 693.91 689.40 4.61 o 4 5 1 134.04 130.41 2.30 o 5 5 1 224.30 222.12 3.05 o 6 5 1 34.13 34.38 1.72 o 7 5 1 10.96 8.15 1.40 o 8 5 1 28.02 27.05 1.66 o 9 5 1 41.25 47.55 2.16 o -8 6 1 7.59 7.42 1.50 o -7 6 1 8.99 12.46 1.50 o -6 6 1 66.76 65.44 1.97 o -5 6 1 99.66 88.96 2.14 o -4 6 1 37.30 35.88 1.31 o -3 6 1 170.28 161.94 9.36 o -2 6 1 9.78 10.52 0.81 o -1 6 1 6.62 9.03 0.83 o 0 6 1 31.51 28.71 1.65 o 1 6 1 175.61 184.07 4.77 o 2 6 1 25.72 22.14 0.97 o 3 6 1 17.67 15.07 0.93 o 4 6 1 16.80 21.00 1.52 o 5 6 1 128.06 116.33 2.54 o 6 6 1 96.57 112.86 2.68 o 7 6 1 1.44 1.30 1.34 o 8 6 1 36.59 30.30 1.92 o -6 7 1 37.84 36.96 1.73 o -5 7 1 112.44 101.97 2.48 o -4 7 1 1.84 2.07 1.28 o -3 7 1 7.68 8.42 0.88 o -2 7 1 25.63 24.55 1.32 o -1 7 1 68.64 60.16 1.93 o 0 7 1 1.73 0.92 0.82 o 1 7 1 0.43 1.77 0.88 o 2 7 1 29.27 30.35 1.14 o 3 7 1 109.87 107.88 7.04 o 4 7 1 30.73 29.63 2.17 o 5 7 1 55.66 57.41 4.82 o 6 7 1 2.14 3.24 1.56 o -4 8 1 0.02 0.13 1.47 o -3 8 1 4.49 3.76 1.29 o -2 8 1 6.31 6.41 1.47 o -1 8 1 5.90 3.38 0.92 o 0 8 1 1.92 2.83 0.99 o 1 8 1 30.27 33.26 1.35 o 2 8 1 0.20 -0.97 0.97 o 3 8 1 0.81 0.40 1.39 o -12 0 2 1.99 0.58 1.21 o -11 0 2 19.28 19.89 1.76 o -10 0 2 0.79 3.86 1.09 o -9 0 2 97.44 115.35 1.13 o -8 0 2 96.30 86.46 1.43 o -7 0 2 0.01 0.02 0.50 o -6 0 2 769.81 777.02 2.36 o -5 0 2 1270.83 1295.44 9.20 o -4 0 2 1445.13 1538.39 3.89 o -3 0 2 14.88 17.20 0.35 o -2 0 2 1786.99 1834.72 4.20 o -1 0 2 15.24 31.19 0.45 o 0 0 2 1021.30 1070.38 2.43 o 1 0 2 957.96 922.53 1.89 o 2 0 2 330.60 330.41 1.84 o 3 0 2 6.73 5.99 0.52 o 4 0 2 833.79 884.33 5.11 o 5 0 2 69.57 71.96 0.84 o 6 0 2 2389.69 2263.02 7.36 o 7 0 2 28.15 32.02 1.27 o 8 0 2 10.78 12.46 1.08 o 9 0 2 91.21 94.70 2.03 o 10 0 2 13.07 9.65 1.16 o 11 0 2 0.65 -0.36 1.27 o -12 1 2 0.60 0.31 1.04 o -11 1 2 597.09 591.91 6.65 o -10 1 2 1.13 1.07 0.81 o -9 1 2 176.00 190.74 2.11 o -8 1 2 451.20 429.81 1.71 o -7 1 2 1.53 1.47 0.34 o -6 1 2 910.63 890.49 3.62 o -5 1 2 755.99 821.38 3.06 o -4 1 2 80.33 72.99 0.52 o -3 1 2 1986.22 1954.56 2.44 o -2 1 2 2283.90 2304.77 3.98 o -1 1 2 342.69 355.33 2.48 o 0 1 2 18540.13 19651.76 653.73 o 1 1 2 50.13 53.14 0.42 o 2 1 2 3338.61 3190.28 10.55 o 3 1 2 80.22 101.80 0.89 o 4 1 2 8.00 9.85 0.47 o 5 1 2 103.80 123.37 1.10 o 6 1 2 799.87 745.22 10.69 o 7 1 2 33.37 37.61 2.07 o 8 1 2 689.97 647.83 14.70 o 9 1 2 176.08 158.14 1.81 o 10 1 2 11.59 10.86 0.80 o 11 1 2 297.98 285.04 2.68 o -11 2 2 47.54 49.89 1.42 o -10 2 2 11.20 11.45 0.68 o -9 2 2 0.02 0.71 0.50 o -8 2 2 72.28 70.04 1.29 o -7 2 2 147.85 142.15 1.42 o -6 2 2 199.78 187.23 1.53 o -5 2 2 1492.82 1533.44 6.33 o -4 2 2 60.80 68.68 1.49 o -3 2 2 47.28 39.41 0.78 o -2 2 2 3419.04 3586.35 17.30 o -1 2 2 296.84 317.22 3.65 o 0 2 2 1957.19 2002.39 14.47 o 1 2 2 49.50 74.98 1.00 o 2 2 2 174.66 194.45 1.70 o 3 2 2 373.44 403.03 2.66 o 4 2 2 133.28 134.88 1.78 o 5 2 2 1.23 3.52 1.04 o 6 2 2 776.23 772.85 3.21 o 7 2 2 36.06 36.71 1.68 o 8 2 2 14.32 14.78 0.83 o 9 2 2 15.00 16.93 0.93 o 10 2 2 26.80 23.59 1.03 o 11 2 2 22.49 21.18 1.14 o -11 3 2 461.40 472.96 5.14 o -10 3 2 19.40 25.00 0.86 o -9 3 2 189.33 191.22 1.61 o -8 3 2 536.60 539.15 3.99 o -7 3 2 2.25 2.35 0.57 o -6 3 2 895.53 897.13 3.58 o -5 3 2 29.89 31.03 0.90 o -4 3 2 245.61 236.74 2.24 o -3 3 2 54.62 43.74 3.60 o -2 3 2 754.64 704.38 1.65 o -1 3 2 435.65 487.63 4.05 o 0 3 2 3614.09 3685.60 8.91 o 1 3 2 142.00 141.93 1.66 o 2 3 2 270.90 268.48 2.27 o 3 3 2 18.12 15.03 0.87 o 4 3 2 101.98 100.85 1.73 o 5 3 2 5.33 6.20 0.97 o 6 3 2 425.09 416.31 3.82 o 7 3 2 13.72 18.47 1.38 o 8 3 2 418.16 415.48 4.22 o 9 3 2 60.12 62.33 2.09 o 10 3 2 36.41 36.40 1.88 o 11 3 2 165.80 173.76 1.88 o -10 4 2 17.96 18.43 1.58 o -9 4 2 1.52 0.59 0.81 o -8 4 2 16.35 16.63 0.97 o -7 4 2 65.57 70.57 1.87 o -6 4 2 124.31 113.41 2.01 o -5 4 2 478.63 466.80 3.62 o -4 4 2 42.89 43.47 1.36 o -3 4 2 102.12 96.34 1.09 o -2 4 2 647.33 671.57 12.21 o -1 4 2 35.31 37.94 0.56 o 0 4 2 477.02 479.37 1.64 o 1 4 2 0.67 1.46 0.79 o 2 4 2 28.50 27.78 1.13 o 3 4 2 21.77 23.05 1.09 o 4 4 2 85.91 92.39 1.89 o 5 4 2 20.80 20.55 1.36 o 6 4 2 344.31 354.33 3.77 o 7 4 2 19.53 20.21 1.56 o 8 4 2 0.82 2.41 1.28 o 9 4 2 1.43 2.35 1.36 o 10 4 2 0.34 0.39 1.48 o -9 5 2 62.37 58.88 1.46 o -8 5 2 69.48 71.23 2.05 o -7 5 2 23.63 27.02 1.57 o -6 5 2 98.64 90.92 2.00 o -5 5 2 81.12 70.31 1.77 o -4 5 2 76.95 74.44 1.79 o -3 5 2 189.13 179.93 2.68 o -2 5 2 435.79 415.40 4.42 o -1 5 2 17.61 17.69 1.75 o 0 5 2 1583.13 1555.17 21.32 o 1 5 2 3.94 7.71 1.28 o 2 5 2 457.23 458.64 3.75 o 3 5 2 54.23 53.31 1.66 o 4 5 2 42.56 42.60 1.60 o 5 5 2 44.23 50.98 1.83 o 6 5 2 277.00 284.76 3.68 o 7 5 2 17.70 18.54 1.65 o 8 5 2 84.68 74.87 2.35 o 9 5 2 81.61 94.82 2.75 o -8 6 2 9.20 11.61 1.43 o -7 6 2 3.03 4.96 1.23 o -6 6 2 51.36 48.50 1.76 o -5 6 2 52.16 42.51 1.69 o -4 6 2 61.69 57.08 1.79 o -3 6 2 36.70 37.91 1.72 o -2 6 2 14.94 15.52 0.86 o -1 6 2 2.95 2.06 0.76 o 0 6 2 29.42 33.82 3.16 o 1 6 2 74.67 78.73 1.56 o 2 6 2 0.71 -0.26 0.84 o 3 6 2 20.57 19.99 1.04 o 4 6 2 79.75 72.86 2.10 o 5 6 2 48.57 45.93 2.04 o 6 6 2 176.57 180.24 3.28 o 7 6 2 6.49 9.52 1.59 o 8 6 2 17.21 17.97 1.85 o -6 7 2 24.52 25.58 1.66 o -5 7 2 7.37 5.26 1.39 o -4 7 2 29.69 27.29 1.65 o -3 7 2 15.78 12.64 1.52 o -2 7 2 92.05 88.53 2.14 o -1 7 2 2.82 6.59 1.53 o 0 7 2 294.44 285.08 23.93 o 1 7 2 1.04 2.87 0.94 o 2 7 2 81.16 78.65 2.75 o 3 7 2 12.53 10.53 1.02 o 4 7 2 16.43 17.20 1.36 o 5 7 2 14.35 14.47 1.79 o 6 7 2 73.52 78.95 2.52 o -3 8 2 12.46 12.58 1.57 o -2 8 2 17.94 17.96 1.57 o -1 8 2 0.02 2.20 1.33 o 0 8 2 16.48 30.26 9.66 o 1 8 2 5.46 5.88 1.05 o 2 8 2 0.36 -0.26 1.66 o 3 8 2 0.25 0.01 1.19 o -12 0 3 19.49 22.49 1.79 o -11 0 3 19.68 17.92 1.79 o -10 0 3 20.94 19.73 0.93 o -9 0 3 4.70 3.35 0.80 o -8 0 3 574.09 568.62 2.83 o -7 0 3 54.03 49.21 0.75 o -6 0 3 444.29 465.66 4.03 o -5 0 3 861.71 850.14 2.94 o -4 0 3 14.71 14.64 0.40 o -3 0 3 1245.18 1159.91 3.26 o -2 0 3 752.79 871.31 17.93 o -1 0 3 256.96 279.67 2.03 o 0 0 3 2941.72 2863.90 4.77 o 1 0 3 2709.16 2636.34 9.51 o 2 0 3 5.65 33.85 0.85 o 3 0 3 2383.64 2138.28 5.72 o 4 0 3 6.67 5.98 0.66 o 5 0 3 915.56 843.48 4.29 o 6 0 3 93.63 104.77 1.83 o 7 0 3 34.98 29.61 1.41 o 8 0 3 26.02 27.07 1.26 o 9 0 3 533.86 481.29 4.33 o 10 0 3 50.03 50.08 1.79 o 11 0 3 670.84 702.79 5.87 o -12 1 3 31.94 31.93 1.26 o -11 1 3 158.83 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