#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:11 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180799 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013087.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_2013087_Fobs loop_ _publ_author_name 'Seshadri, P. R.' 'Velmurugan, D.' 'Govindaraj, J.' 'Kannadasan, S.' 'Srinivasan, P. C.' 'Shanmuga Sundara Raj, S.' 'Fun, H.-K.' 'Kim, M. J.' _publ_section_title ; Trimethyl[3-methyl-1-(o-tolenesulfonyl)indol-2-ylmethyl]ammonium iodide and benzyl[3-bromo-1-(phenylsulfonyl)indol-2-ylmethyl]tolylamine ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o700 _journal_page_last o703 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.316 _cell_angle_beta 79.508 _cell_angle_gamma 74.462 _cell_length_a 7.0259 _cell_length_b 12.2874 _cell_length_c 13.0484 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7511 _cod_data_source_file sk1573Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VELS34M in P-1 16/3/99' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.24 _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, -z' loop_ _refln_index_h 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2446.42 2480.83 75.66 o -1 2 0 227.66 250.83 24.51 o 0 2 0 1040.78 1195.98 31.60 o 1 2 0 6368.55 6696.81 283.44 o 2 2 0 1338.78 1437.95 62.94 o 3 2 0 632.24 577.09 27.03 o 4 2 0 1571.44 1596.12 69.99 o 5 2 0 10.40 12.05 4.28 o 6 2 0 383.11 379.61 19.62 o 7 2 0 618.89 618.68 22.37 o 8 2 0 1.81 1.90 3.20 o 9 2 0 14.01 17.76 4.10 o -8 3 0 2.14 4.76 4.84 o -7 3 0 70.41 98.21 8.58 o -6 3 0 458.91 449.01 22.80 o -5 3 0 41.14 35.46 5.35 o -4 3 0 186.97 229.81 13.09 o -3 3 0 3425.06 3629.36 117.05 o -2 3 0 588.21 562.44 18.78 o -1 3 0 1100.97 1231.08 38.46 o 0 3 0 3004.87 3089.46 79.41 o 1 3 0 11905.80 10891.26 459.42 o 2 3 0 45.76 39.99 4.32 o 3 3 0 4530.61 4665.60 198.43 o 4 3 0 2128.57 2106.80 91.41 o 5 3 0 779.85 769.04 35.58 o 6 3 0 520.68 565.01 27.31 o 7 3 0 1086.90 1093.30 42.97 o 8 3 0 78.82 82.85 5.98 o 9 3 0 73.37 78.18 6.12 o -8 4 0 2.21 6.54 5.26 o -7 4 0 111.38 127.28 10.03 o -6 4 0 896.47 937.43 43.39 o -5 4 0 38.52 37.45 5.53 o -4 4 0 985.27 1031.24 46.73 o -3 4 0 2092.19 2157.52 66.35 o -2 4 0 1552.29 1558.49 48.39 o -1 4 0 286.78 271.99 10.07 o 0 4 0 10368.88 9969.44 252.92 o 1 4 0 100.81 86.18 6.21 o 2 4 0 818.05 918.98 41.20 o 3 4 0 2225.39 2108.79 91.19 o 4 4 0 1918.42 2038.11 88.49 o 5 4 0 1.38 5.51 3.99 o 6 4 0 67.59 73.67 6.88 o 7 4 0 174.30 171.70 8.32 o 8 4 0 93.83 86.35 6.06 o 9 4 0 1.93 0.75 3.53 o -7 5 0 29.29 33.53 6.12 o -6 5 0 201.30 215.62 13.28 o -5 5 0 740.16 742.14 34.97 o -4 5 0 44.23 49.69 4.19 o -3 5 0 1267.75 1277.69 34.05 o -2 5 0 1355.59 1230.33 32.72 o -1 5 0 28.67 31.66 4.42 o 0 5 0 5293.56 5041.13 188.78 o 1 5 0 8147.51 8107.31 257.54 o 2 5 0 6.13 8.47 3.18 o 3 5 0 1032.39 1141.10 50.72 o 4 5 0 2603.56 2723.44 117.23 o 5 5 0 65.64 60.72 6.12 o 6 5 0 606.17 601.02 28.73 o 7 5 0 871.76 880.24 42.90 o 8 5 0 29.75 24.68 4.13 o 9 5 0 21.37 23.66 4.43 o -7 6 0 100.08 107.79 9.19 o -5 6 0 72.91 68.63 7.26 o -4 6 0 295.98 320.70 12.21 o -3 6 0 879.19 880.45 28.59 o -2 6 0 863.88 781.64 25.46 o -1 6 0 190.33 204.65 14.58 o 0 6 0 761.45 705.57 26.53 o 1 6 0 2801.70 2972.12 76.57 o 2 6 0 26.64 15.70 2.62 o 3 6 0 1029.23 943.33 42.39 o 4 6 0 1872.80 1798.51 78.40 o 5 6 0 133.76 133.37 8.95 o 6 6 0 99.54 108.82 8.25 o 7 6 0 468.08 429.25 16.42 o 8 6 0 180.56 172.71 8.61 o -7 7 0 23.47 28.28 6.19 o -6 7 0 151.62 162.23 11.25 o -5 7 0 222.84 204.66 12.68 o -4 7 0 9.00 15.34 4.02 o -3 7 0 1673.07 1631.39 50.95 o -2 7 0 1308.05 1276.59 40.26 o -1 7 0 147.55 165.54 7.24 o 0 7 0 2475.21 2299.15 116.15 o 1 7 0 8482.08 8450.21 214.60 o 2 7 0 58.41 79.43 25.15 o 3 7 0 1555.16 1487.68 90.83 o 4 7 0 1779.37 1738.86 75.97 o 5 7 0 621.99 626.70 22.27 o 6 7 0 381.50 398.21 15.26 o 7 7 0 350.78 352.39 14.06 o 8 7 0 75.54 75.11 5.72 o 9 7 0 36.40 37.64 7.63 o -6 8 0 149.30 158.18 11.30 o -5 8 0 50.60 44.17 6.42 o -4 8 0 65.89 68.83 5.09 o -3 8 0 341.55 341.50 12.80 o -2 8 0 423.68 417.22 14.89 o -1 8 0 0.08 0.83 2.45 o 0 8 0 19.05 27.57 4.02 o 1 8 0 471.60 469.32 13.64 o 2 8 0 853.01 871.48 31.45 o 3 8 0 222.14 201.18 13.24 o 4 8 0 1310.07 1459.47 48.43 o 5 8 0 1513.76 1423.71 47.44 o 6 8 0 6.74 10.31 4.11 o 7 8 0 280.32 268.19 11.41 o 8 8 0 269.95 265.91 18.00 o -6 9 0 92.31 112.69 9.66 o -5 9 0 182.59 178.33 12.10 o -4 9 0 53.21 35.62 4.17 o -3 9 0 679.34 707.29 23.76 o -2 9 0 836.69 846.49 28.68 o -1 9 0 3.58 4.65 2.71 o 0 9 0 1104.24 1073.77 34.21 o 1 9 0 832.53 758.44 20.95 o 2 9 0 14.64 17.27 2.44 o 3 9 0 265.36 246.26 22.00 o 4 9 0 16.56 18.78 3.15 o 5 9 0 3.03 13.96 13.44 o 6 9 0 9.58 12.38 3.35 o 7 9 0 123.55 128.34 11.15 o 8 9 0 55.64 47.35 7.61 o -5 10 0 48.37 48.12 6.93 o -4 10 0 7.48 4.16 3.23 o -3 10 0 28.80 31.79 4.01 o -2 10 0 477.58 493.83 21.01 o -1 10 0 82.40 77.23 6.85 o 0 10 0 153.16 161.29 10.28 o 1 10 0 958.59 951.06 39.59 o 2 10 0 2556.69 2456.66 71.76 o 3 10 0 517.74 519.12 38.20 o 4 10 0 1078.00 1085.68 36.72 o 5 10 0 251.06 269.04 17.27 o 6 10 0 0.04 1.25 4.45 o 7 10 0 259.48 250.20 17.03 o 8 10 0 58.69 61.05 8.43 o -4 11 0 8.13 11.86 3.70 o -3 11 0 85.84 91.38 5.87 o -2 11 0 219.26 220.47 9.42 o -1 11 0 21.87 19.63 3.44 o 0 11 0 356.33 348.30 12.96 o 1 11 0 165.00 174.65 10.76 o 2 11 0 4.01 3.57 2.75 o 3 11 0 58.01 62.04 6.50 o 4 11 0 394.41 406.17 23.48 o 5 11 0 130.69 153.01 11.86 o 6 11 0 1.45 -1.85 4.57 o 7 11 0 13.27 16.27 5.99 o 8 11 0 124.42 113.84 10.90 o -4 12 0 31.60 29.25 5.07 o -3 12 0 26.70 34.13 4.39 o -2 12 0 70.71 68.67 5.13 o -1 12 0 209.73 209.05 9.08 o 0 12 0 58.57 51.42 4.37 o 1 12 0 255.90 259.11 10.35 o 2 12 0 323.07 317.23 17.18 o 3 12 0 17.89 21.81 5.27 o 4 12 0 290.68 310.65 19.26 o 5 12 0 135.55 140.55 11.35 o 6 12 0 29.68 30.78 6.32 o 7 12 0 120.85 114.06 10.94 o -3 13 0 45.07 43.38 4.77 o -2 13 0 53.46 50.14 4.65 o -1 13 0 9.22 11.94 3.53 o 0 13 0 4.72 1.46 4.38 o 1 13 0 99.41 90.43 7.99 o 2 13 0 1.95 6.47 4.63 o 3 13 0 1.04 3.64 4.45 o 4 13 0 75.16 75.59 7.57 o 5 13 0 186.21 207.01 14.74 o 6 13 0 57.94 70.88 8.90 o 7 13 0 0.93 0.11 5.34 o -2 14 0 138.13 132.92 10.41 o -1 14 0 1.91 1.18 4.42 o 0 14 0 11.55 11.76 4.89 o 1 14 0 280.69 253.08 14.87 o 2 14 0 156.14 160.71 11.08 o 3 14 0 58.67 50.86 6.72 o 4 14 0 150.57 157.99 11.34 o 6 14 0 0.47 8.46 5.40 o -1 15 0 26.39 29.93 5.97 o 0 15 0 1.91 -1.10 4.17 o 2 15 0 136.39 144.48 10.70 o 3 15 0 45.37 51.30 6.86 o 4 15 0 11.52 18.26 5.77 o 5 15 0 21.93 21.11 6.35 o 2 16 0 1.01 1.78 4.83 o 3 16 0 0.06 -1.58 4.19 o -5 -15 1 102.97 106.48 9.98 o -4 -15 1 7.24 7.44 5.48 o -3 -15 1 87.09 90.99 8.69 o -2 -15 1 158.49 151.54 11.06 o -1 -15 1 16.81 18.58 5.42 o 0 -15 1 58.33 56.57 7.22 o -6 -14 1 0.25 1.38 5.34 o -4 -14 1 27.92 33.66 6.31 o -3 -14 1 0.60 0.71 4.25 o -2 -14 1 1.48 3.78 4.53 o -1 -14 1 0.11 0.39 4.13 o 0 -14 1 58.24 66.21 7.61 o 1 -14 1 54.72 50.24 6.93 o 2 -14 1 0.37 0.88 4.37 o -6 -13 1 89.35 99.20 9.97 o -5 -13 1 102.66 99.93 9.98 o -3 -13 1 429.90 431.99 22.52 o -2 -13 1 50.02 42.04 6.22 o -1 -13 1 21.66 25.51 5.32 o 0 -13 1 122.41 126.24 9.55 o 1 -13 1 90.63 86.57 8.26 o 2 -13 1 1.04 4.15 4.75 o 3 -13 1 107.78 101.77 9.16 o -7 -12 1 55.17 65.69 8.84 o -6 -12 1 50.56 52.51 7.50 o -5 -12 1 37.57 34.18 6.39 o -4 -12 1 0.10 2.18 4.77 o -3 -12 1 122.28 129.23 9.70 o -2 -12 1 869.01 826.48 38.70 o -1 -12 1 35.01 29.04 5.36 o 1 -12 1 220.21 222.74 9.45 o 2 -12 1 105.46 106.91 6.19 o 3 -12 1 17.46 12.22 3.54 o 4 -12 1 121.30 126.18 7.27 o -7 -11 1 35.60 31.05 6.96 o -6 -11 1 417.16 457.81 26.85 o -5 -11 1 146.12 172.93 12.91 o -4 -11 1 21.72 29.96 5.83 o -3 -11 1 462.16 553.88 30.40 o -2 -11 1 155.84 138.43 9.74 o -1 -11 1 178.31 184.15 8.02 o 0 -11 1 393.30 406.05 20.52 o 1 -11 1 106.26 109.31 6.02 o 2 -11 1 52.75 56.42 4.66 o 3 -11 1 15.65 15.32 3.80 o 4 -11 1 45.52 44.81 4.71 o -8 -10 1 25.51 19.65 6.79 o -7 -10 1 12.36 12.29 5.94 o -6 -10 1 141.81 138.72 11.20 o -5 -10 1 101.71 99.98 9.23 o -4 -10 1 27.21 23.19 5.63 o -3 -10 1 53.01 58.03 6.56 o -2 -10 1 852.81 863.66 23.75 o -1 -10 1 879.98 839.74 27.32 o 0 -10 1 488.73 492.47 17.10 o 1 -10 1 415.87 426.74 15.27 o 2 -10 1 216.28 214.59 9.12 o 3 -10 1 135.00 123.70 6.62 o 4 -10 1 202.98 212.68 9.46 o 5 -10 1 112.83 134.58 7.43 o -8 -9 1 27.13 21.37 6.24 o -7 -9 1 26.29 17.88 5.70 o -6 -9 1 572.03 602.42 33.31 o -5 -9 1 645.87 630.52 34.33 o -4 -9 1 104.74 90.20 5.37 o -3 -9 1 808.56 832.98 67.86 o -2 -9 1 405.40 423.01 25.15 o -1 -9 1 3.17 3.94 2.08 o 0 -9 1 303.33 299.07 11.26 o 1 -9 1 572.50 599.83 20.29 o 2 -9 1 87.58 88.07 5.28 o 3 -9 1 21.90 26.54 3.76 o 4 -9 1 67.70 67.59 5.07 o 5 -9 1 133.26 140.02 7.49 o 6 -9 1 2.42 2.72 4.42 o -8 -8 1 131.90 123.72 11.02 o -7 -8 1 2.16 3.55 4.82 o -6 -8 1 256.97 251.45 10.74 o -5 -8 1 719.65 792.72 29.98 o -4 -8 1 448.23 435.05 16.10 o -3 -8 1 568.90 556.23 19.76 o -2 -8 1 2651.60 2757.29 89.05 o -1 -8 1 1141.11 1225.87 66.86 o 0 -8 1 1207.98 1118.15 65.26 o 1 -8 1 1688.89 1725.02 53.59 o 2 -8 1 121.95 123.76 6.16 o 3 -8 1 164.34 162.13 7.52 o 4 -8 1 760.00 741.35 24.84 o 5 -8 1 1.41 2.55 3.14 o 6 -8 1 1.08 0.86 4.29 o -8 -7 1 45.27 38.80 7.05 o -7 -7 1 2.13 -0.01 2.94 o -6 -7 1 137.76 133.57 7.06 o -5 -7 1 131.15 137.68 6.98 o -4 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-2 -5 1 7892.12 8753.41 277.92 o -1 -5 1 3444.84 3376.51 108.35 o 0 -5 1 305.95 327.37 9.85 o 1 -5 1 5697.25 5410.68 137.94 o 2 -5 1 1560.67 1519.10 47.28 o 3 -5 1 94.41 116.28 5.90 o 4 -5 1 494.74 491.31 17.16 o 5 -5 1 1056.11 1151.92 52.19 o 6 -5 1 85.79 106.26 8.80 o 7 -5 1 167.26 169.19 11.77 o -9 -4 1 117.28 133.47 7.74 o -8 -4 1 379.87 391.00 15.51 o -7 -4 1 41.41 44.06 4.66 o -6 -4 1 967.93 963.42 33.08 o -5 -4 1 1622.25 1595.79 52.72 o -4 -4 1 118.20 125.35 6.26 o -3 -4 1 972.34 865.69 29.37 o -2 -4 1 5939.81 6078.99 193.60 o -1 -4 1 114.38 125.93 6.91 o 0 -4 1 10.51 21.75 2.15 o 1 -4 1 4565.59 4039.39 159.71 o 2 -4 1 2424.30 2478.88 78.40 o 3 -4 1 178.04 216.28 12.44 o 4 -4 1 816.79 771.61 25.39 o 5 -4 1 207.00 212.73 12.70 o 6 -4 1 55.67 77.57 7.71 o 7 -4 1 15.66 16.43 5.26 o 8 -4 1 52.58 60.45 7.94 o -9 -3 1 60.15 52.84 5.23 o -8 -3 1 106.26 116.09 6.95 o -7 -3 1 223.58 229.78 15.48 o -6 -3 1 2.37 0.40 2.79 o -5 -3 1 2130.67 2199.38 71.76 o -4 -3 1 562.77 576.68 27.21 o -3 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