#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223777.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_2223777_Fobs loop_ _publ_author_name 'Li, Jiang-Sheng' 'Simpson, Jim' _publ_section_title ; 2-[(N-Benzyl-4-methylbenzenesulfonamido)methyl]pyridinium nitrate ; _journal_coeditor_code HB5137 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2814 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.263 _cell_angle_beta 91.819 _cell_angle_gamma 95.641 _cell_length_a 7.6852 _cell_length_b 9.8108 _cell_length_c 13.2404 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hb5137Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r90405h in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.13 _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 0 340.27 353.73 25.24 o 2 0 0 3088.23 3476.44 144.62 o 3 0 0 89.64 104.56 6.75 o 4 0 0 2.18 11.15 12.68 o 5 0 0 291.87 424.49 33.83 o 6 0 0 52.98 57.80 7.57 o 7 0 0 61.44 89.49 24.07 o 8 0 0 145.45 224.67 41.81 o 9 0 0 0.94 5.02 15.76 o -9 1 0 6.46 7.44 20.82 o -8 1 0 262.61 353.52 55.95 o -7 1 0 375.98 481.11 58.21 o -6 1 0 209.29 181.76 41.11 o -5 1 0 286.98 356.35 35.99 o -4 1 0 0.28 1.38 1.84 o -3 1 0 265.87 350.26 14.99 o -2 1 0 3229.39 3833.90 254.74 o -1 1 0 238.28 203.01 6.97 o 0 1 0 101.25 54.13 5.01 o 1 1 0 103.01 87.57 6.90 o 2 1 0 942.46 1040.23 61.44 o 3 1 0 0.43 0.58 2.62 o 4 1 0 1780.52 1966.55 155.57 o 5 1 0 207.76 250.67 38.45 o 6 1 0 575.08 517.54 71.30 o 7 1 0 20.87 20.42 9.12 o 8 1 0 68.99 63.33 22.97 o -9 2 0 34.54 14.37 26.62 o -8 2 0 329.20 452.72 64.82 o -7 2 0 2.43 6.15 8.16 o -6 2 0 171.57 287.11 29.50 o -5 2 0 372.89 619.55 59.68 o -4 2 0 269.63 448.12 39.57 o -3 2 0 233.45 301.79 33.94 o -2 2 0 1005.12 901.65 18.35 o -1 2 0 4664.41 3688.55 190.51 o 0 2 0 619.22 426.32 31.18 o 1 2 0 2198.23 1886.95 34.44 o 2 2 0 1525.16 1445.90 128.31 o 3 2 0 816.46 768.65 51.40 o 4 2 0 2466.05 2685.77 280.59 o 5 2 0 819.13 820.96 102.16 o 6 2 0 69.93 60.08 10.48 o 7 2 0 59.11 46.59 10.03 o 8 2 0 29.54 16.75 32.17 o -9 3 0 1.43 3.57 9.10 o -8 3 0 162.48 219.26 48.00 o -7 3 0 140.36 213.51 29.61 o -6 3 0 92.15 140.84 20.56 o -5 3 0 7.38 3.69 5.17 o -4 3 0 1140.69 1109.71 138.73 o -3 3 0 198.61 270.13 25.11 o -2 3 0 1417.07 1159.83 28.20 o -1 3 0 6368.09 4780.44 267.94 o 0 3 0 40.02 27.51 4.05 o 1 3 0 42.28 33.13 3.69 o 2 3 0 240.42 244.15 16.40 o 3 3 0 0.21 0.97 1.84 o 5 3 0 73.38 59.78 25.60 o 6 3 0 258.65 248.23 30.91 o 7 3 0 42.64 31.89 22.77 o 8 3 0 0.42 0.96 16.39 o -8 4 0 0.37 2.39 4.86 o -7 4 0 134.25 206.05 28.88 o -6 4 0 32.86 39.84 13.95 o -5 4 0 96.92 112.30 10.49 o -4 4 0 21.17 19.88 4.30 o -3 4 0 87.76 84.97 7.67 o -2 4 0 38.31 40.69 5.15 o -1 4 0 27.56 33.11 4.16 o 0 4 0 1376.39 1311.69 35.67 o 1 4 0 1.92 1.15 2.03 o 2 4 0 127.32 112.73 13.23 o 3 4 0 41.55 35.90 7.99 o 4 4 0 190.89 194.75 18.87 o 5 4 0 110.45 78.99 8.07 o 6 4 0 38.40 32.02 33.61 o 7 4 0 327.64 255.49 58.61 o 8 4 0 454.97 327.00 51.97 o -8 5 0 18.71 14.47 21.89 o -7 5 0 30.48 18.24 23.74 o -6 5 0 145.91 141.57 33.49 o -5 5 0 33.40 26.86 5.39 o -4 5 0 164.35 173.90 15.87 o -3 5 0 236.66 222.85 15.59 o -2 5 0 417.16 423.41 27.21 o -1 5 0 26.67 27.16 4.10 o 0 5 0 273.50 288.72 18.87 o 1 5 0 45.70 44.98 5.28 o 2 5 0 0.93 2.02 4.68 o 3 5 0 129.96 101.06 12.39 o 4 5 0 4.10 3.91 4.96 o 5 5 0 331.19 301.76 40.88 o 6 5 0 14.39 13.52 14.01 o 7 5 0 0.88 2.90 8.81 o -8 6 0 134.70 79.92 42.86 o 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180.98 20.05 o 2 8 0 7.23 1.94 8.54 o 3 8 0 0.30 2.66 8.94 o 4 8 0 42.74 42.26 19.00 o 5 8 0 11.46 6.57 9.99 o -6 9 0 34.15 14.74 60.26 o -5 9 0 7.50 8.56 14.17 o -4 9 0 98.33 163.40 38.24 o -3 9 0 9.45 17.83 18.11 o -2 9 0 106.64 94.70 32.80 o -1 9 0 352.47 380.65 33.11 o 0 9 0 8.18 4.15 6.80 o 1 9 0 14.68 15.07 16.67 o 2 9 0 87.18 76.09 18.29 o 3 9 0 268.66 285.78 65.12 o 4 9 0 1.44 0.82 7.80 o -5 10 0 13.95 6.09 16.35 o -4 10 0 32.52 37.19 42.35 o -3 10 0 30.41 18.41 28.16 o -2 10 0 263.34 284.45 72.07 o -1 10 0 33.82 166.28 105.14 o 0 10 0 38.85 62.32 28.72 o 1 10 0 3.10 9.04 14.99 o 2 10 0 1.35 -0.63 21.35 o 3 10 0 366.13 355.24 36.44 o -3 11 0 27.07 84.55 48.40 o -2 11 0 26.89 51.82 29.06 o -1 11 0 84.71 112.08 23.88 o 0 11 0 20.95 16.82 17.72 o 1 11 0 13.41 13.46 23.53 o -1 -11 1 0.11 2.14 20.80 o 0 -11 1 13.10 6.12 23.66 o 1 -11 1 8.74 37.84 36.63 o 2 -11 1 15.47 19.30 37.04 o 3 -11 1 61.63 64.01 26.38 o -3 -10 1 10.10 11.90 15.47 o -2 -10 1 197.05 211.46 44.99 o -1 -10 1 115.99 127.31 28.03 o 0 -10 1 273.59 309.74 48.52 o 1 -10 1 219.20 263.38 52.42 o 2 -10 1 0.21 4.43 12.53 o 3 -10 1 6.57 7.59 15.46 o 4 -10 1 9.01 61.44 47.71 o 5 -10 1 50.17 51.16 20.67 o -4 -9 1 0.99 4.58 7.82 o -3 -9 1 444.97 423.45 58.66 o -2 -9 1 299.07 266.91 51.59 o -1 -9 1 2.60 3.21 7.90 o 0 -9 1 130.42 115.91 14.46 o 1 -9 1 53.48 43.53 8.87 o 2 -9 1 565.73 761.13 231.41 o 3 -9 1 5.62 0.86 12.29 o 4 -9 1 42.75 84.89 28.68 o 5 -9 1 10.47 8.77 17.41 o 6 -9 1 87.49 58.19 31.42 o -5 -8 1 120.45 113.51 29.44 o -4 -8 1 337.55 324.35 57.13 o -3 -8 1 233.29 221.17 29.26 o -2 -8 1 0.18 -1.04 8.93 o -1 -8 1 2.57 2.29 8.16 o 0 -8 1 408.83 402.80 28.03 o 1 -8 1 248.53 244.78 14.23 o 2 -8 1 119.83 147.75 14.89 o 3 -8 1 12.18 18.38 22.30 o 4 -8 1 42.91 46.30 18.44 o 5 -8 1 193.96 192.73 52.41 o 6 -8 1 126.81 72.45 31.18 o 7 -8 1 105.78 51.42 77.40 o -6 -7 1 11.21 3.89 11.59 o -5 -7 1 132.80 120.63 42.84 o -4 -7 1 433.90 392.31 43.98 o -3 -7 1 78.24 63.50 17.64 o -2 -7 1 538.92 495.51 41.48 o -1 -7 1 24.96 23.67 21.95 o 0 -7 1 110.21 117.08 10.77 o 1 -7 1 524.35 490.13 31.98 o 2 -7 1 184.96 207.76 16.97 o 3 -7 1 1.87 3.69 3.33 o 4 -7 1 605.97 826.96 73.69 o 5 -7 1 619.71 605.56 66.95 o 6 -7 1 28.66 19.59 35.82 o 7 -7 1 2.30 1.89 6.29 o -7 -6 1 0.04 2.36 7.79 o -6 -6 1 2.63 0.36 12.61 o -5 -6 1 66.00 59.33 14.67 o -4 -6 1 693.14 647.14 54.04 o -3 -6 1 307.59 293.84 30.25 o -2 -6 1 202.46 193.60 26.92 o -1 -6 1 173.41 186.53 23.26 o 0 -6 1 69.75 79.70 11.35 o 1 -6 1 11.35 19.13 6.25 o 2 -6 1 350.32 359.92 24.28 o 3 -6 1 2.82 11.80 6.49 o 4 -6 1 0.04 0.02 3.37 o 5 -6 1 9.87 5.88 5.36 o 6 -6 1 800.58 547.88 122.70 o 7 -6 1 56.29 47.26 15.42 o 8 -6 1 309.80 155.73 45.42 o -7 -5 1 1.63 2.97 5.05 o -6 -5 1 141.80 123.71 33.85 o -5 -5 1 217.61 187.12 26.72 o -4 -5 1 193.98 189.58 18.22 o -3 -5 1 102.78 91.98 12.94 o -2 -5 1 1.58 3.91 4.70 o -1 -5 1 58.66 59.96 7.32 o 0 -5 1 70.25 104.91 31.89 o 1 -5 1 1556.71 1426.50 73.54 o 2 -5 1 247.10 202.74 15.01 o 3 -5 1 1563.57 1342.45 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4.67 1.77 2.51 o 6 3 1 634.12 580.88 69.83 o 7 3 1 38.88 27.39 32.96 o 8 3 1 60.46 36.04 19.29 o -8 4 1 43.14 48.22 53.80 o -7 4 1 45.56 48.05 21.68 o -6 4 1 421.45 605.97 126.19 o -5 4 1 290.07 314.85 65.01 o -4 4 1 72.31 67.68 9.62 o -3 4 1 101.53 145.25 16.02 o -2 4 1 1398.44 1857.07 161.76 o -1 4 1 895.34 854.73 72.96 o 0 4 1 196.92 148.13 9.86 o 1 4 1 0.54 0.98 1.71 o 2 4 1 88.67 81.05 10.38 o 3 4 1 41.77 31.50 6.26 o 4 4 1 79.52 68.24 8.87 o 5 4 1 0.98 -0.57 10.13 o 6 4 1 146.15 124.24 34.21 o 7 4 1 0.54 4.39 10.72 o 8 4 1 54.81 30.20 73.69 o -8 5 1 201.65 166.98 26.50 o -7 5 1 62.13 79.24 21.92 o -6 5 1 179.63 195.77 67.93 o -5 5 1 708.12 821.83 152.68 o -4 5 1 73.70 73.74 8.03 o -3 5 1 44.90 44.20 6.53 o -2 5 1 939.58 817.64 69.76 o -1 5 1 139.20 142.70 10.85 o 0 5 1 570.13 611.48 34.13 o 1 5 1 21.45 20.49 13.07 o 2 5 1 20.86 17.62 14.29 o 3 5 1 62.10 47.10 9.48 o 4 5 1 737.17 699.97 86.23 o 5 5 1 299.56 252.96 43.06 o 6 5 1 405.30 405.88 77.33 o 7 5 1 7.49 8.14 16.95 o -8 6 1 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