#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:11 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180799 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013011.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_2013011_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Vancea, Fabiola' 'Herbst-Irmer, Regine' _publ_section_title ; Secondary interactions in n-(chloromethyl)pyridinium chlorides (n = 2, 3, 4) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o665 _journal_page_last o668 _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 71.119 _cell_angle_beta 75.731 _cell_angle_gamma 72.694 _cell_length_a 6.9531 _cell_length_b 7.4755 _cell_length_c 7.4978 _exptl_crystal_F_000 168.00 _reflns_d_resolution_high 0.7101 _cod_data_source_file bm1509IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' schib in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.47 _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 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2 0 14.30 19.00 0.61 o 1 2 0 428.70 481.50 9.18 o 2 2 0 1140.56 1158.90 8.67 o 3 2 0 578.04 584.08 2.63 o 4 2 0 760.94 776.29 3.26 o 5 2 0 14.71 13.52 0.46 o 6 2 0 42.16 44.36 0.93 o 7 2 0 88.69 85.84 1.38 o 8 2 0 36.96 36.01 1.03 o 9 2 0 77.82 76.68 1.55 o -8 3 0 9.59 7.65 1.67 o -7 3 0 3.40 2.99 1.14 o -6 3 0 169.79 163.50 3.16 o -5 3 0 126.92 127.55 2.83 o -4 3 0 443.60 455.57 4.28 o -3 3 0 279.13 290.53 2.53 o -2 3 0 209.45 237.10 2.09 o -1 3 0 18.94 20.73 2.42 o 0 3 0 105.28 84.89 2.00 o 1 3 0 390.22 400.14 3.09 o 2 3 0 903.84 878.55 2.98 o 3 3 0 219.00 211.70 1.22 o 4 3 0 40.13 37.18 0.52 o 5 3 0 5.54 5.05 0.26 o 6 3 0 199.68 195.87 1.92 o 7 3 0 61.34 58.86 1.17 o 8 3 0 154.95 150.44 2.00 o 9 3 0 14.09 14.40 0.82 o -7 4 0 43.16 45.31 2.90 o -6 4 0 51.25 60.87 3.22 o -5 4 0 140.51 142.51 4.89 o -4 4 0 17.03 17.94 0.86 o -3 4 0 50.39 55.63 1.23 o -2 4 0 78.27 77.56 1.32 o -1 4 0 1775.19 1924.61 8.51 o 0 4 0 251.24 255.98 2.24 o 1 4 0 1390.91 1510.02 17.80 o 2 4 0 0.95 0.90 0.19 o 3 4 0 96.72 95.89 0.81 o 4 4 0 219.97 221.73 1.31 o 5 4 0 955.36 986.13 6.12 o 6 4 0 168.23 173.46 1.86 o 7 4 0 259.44 256.97 2.93 o 8 4 0 27.49 26.91 0.96 o 9 4 0 9.88 10.09 0.76 o -6 5 0 34.46 33.50 2.43 o -5 5 0 0.01 1.14 0.91 o -4 5 0 33.54 35.56 1.18 o -3 5 0 1.16 0.64 0.46 o -2 5 0 310.63 288.64 3.43 o -1 5 0 11.84 11.97 0.63 o 0 5 0 103.24 88.15 1.27 o 1 5 0 0.04 0.42 0.18 o 2 5 0 64.57 65.85 1.46 o 3 5 0 144.63 136.55 1.40 o 4 5 0 174.14 166.38 1.26 o 5 5 0 254.66 251.17 1.71 o 6 5 0 1.81 2.19 0.31 o 7 5 0 35.20 33.14 1.07 o 8 5 0 70.96 69.90 1.62 o 9 5 0 6.48 7.24 0.79 o -4 6 0 37.77 38.33 1.64 o -3 6 0 270.19 258.57 5.13 o -2 6 0 50.77 49.07 1.28 o -1 6 0 111.12 113.02 2.34 o 0 6 0 12.88 14.03 1.33 o 1 6 0 193.11 195.78 3.01 o 2 6 0 81.14 79.42 1.38 o 3 6 0 851.74 849.52 5.18 o 4 6 0 0.57 0.37 0.36 o 5 6 0 241.73 227.02 2.24 o 6 6 0 71.83 73.11 1.54 o 7 6 0 23.28 23.65 2.26 o 8 6 0 38.64 37.72 2.84 o -4 7 0 69.14 76.56 3.49 o -3 7 0 0.03 -0.18 0.85 o -2 7 0 0.05 0.50 0.60 o -1 7 0 53.01 48.41 1.74 o 0 7 0 221.92 218.61 3.51 o 1 7 0 151.61 148.78 2.91 o 2 7 0 266.41 265.37 2.73 o 3 7 0 53.15 57.74 1.38 o 4 7 0 0.97 1.50 0.46 o 5 7 0 23.28 22.98 0.85 o 6 7 0 94.82 93.18 1.84 o 7 7 0 117.78 121.18 2.10 o 8 7 0 42.36 43.99 3.25 o -3 8 0 0.23 0.03 1.11 o -2 8 0 3.45 3.69 1.26 o -1 8 0 34.57 35.74 1.68 o 0 8 0 150.01 149.45 4.28 o 1 8 0 9.46 8.97 1.63 o 2 8 0 26.19 24.18 0.97 o 3 8 0 53.94 58.95 1.55 o 4 8 0 140.17 145.89 2.38 o 5 8 0 147.46 151.21 2.11 o 6 8 0 205.71 211.44 3.28 o 7 8 0 40.28 40.18 1.40 o -1 9 0 152.44 151.12 5.22 o 0 9 0 3.42 4.28 0.97 o 1 9 0 0.11 0.04 0.70 o 2 9 0 5.69 6.03 0.98 o 3 9 0 146.12 139.32 2.43 o 4 9 0 13.79 17.09 1.06 o 5 9 0 86.85 83.16 1.68 o -5 -9 1 134.93 142.65 2.24 o -4 -9 1 31.38 31.51 1.12 o -3 -9 1 14.02 17.12 1.09 o -2 -9 1 2.80 2.70 0.95 o -1 -9 1 54.96 55.81 3.31 o 0 -9 1 8.84 7.77 1.70 o 1 -9 1 55.22 57.15 3.58 o -6 -8 1 69.86 72.61 1.80 o -5 -8 1 0.40 0.17 0.45 o -4 -8 1 8.68 8.94 0.67 o -3 -8 1 185.50 188.05 2.68 o -2 -8 1 122.95 125.93 2.09 o -1 -8 1 298.13 285.11 4.35 o 0 -8 1 38.15 39.57 1.76 o 1 -8 1 33.47 30.69 2.40 o 2 -8 1 0.74 0.82 1.11 o -7 -7 1 0.07 -0.03 1.26 o -6 -7 1 1.42 1.02 0.51 o -5 -7 1 11.25 10.55 0.68 o -4 -7 1 294.66 296.02 4.13 o -3 -7 1 19.90 20.06 0.95 o -2 -7 1 348.79 352.96 3.66 o -1 -7 1 6.61 5.68 0.82 o 0 -7 1 2.85 2.66 0.68 o 1 -7 1 0.43 0.64 0.56 o 2 -7 1 240.18 241.63 5.98 o 3 -7 1 16.30 15.01 1.93 o 4 -7 1 96.92 103.90 4.04 o -8 -6 1 27.11 27.93 2.61 o -7 -6 1 29.35 27.49 2.40 o -6 -6 1 0.59 0.50 0.42 o -5 -6 1 184.96 188.21 2.07 o -4 -6 1 54.25 52.49 1.10 o -3 -6 1 7.22 7.29 0.62 o -2 -6 1 67.37 68.04 1.33 o -1 -6 1 295.40 287.70 3.69 o 0 -6 1 9.05 9.93 1.44 o 1 -6 1 410.74 416.01 10.51 o 2 -6 1 0.23 -0.23 0.38 o 3 -6 1 46.65 44.48 3.06 o 4 -6 1 0.04 -0.34 0.59 o 5 -6 1 24.65 25.03 2.29 o -8 -5 1 21.80 24.66 1.14 o -7 -5 1 15.00 14.60 0.88 o -6 -5 1 379.55 387.14 2.47 o -5 -5 1 134.21 135.91 1.18 o -4 -5 1 461.33 454.99 3.74 o -3 -5 1 151.63 147.24 2.44 o -2 -5 1 0.43 1.04 0.27 o -1 -5 1 1.76 1.73 0.28 o 0 -5 1 401.04 400.43 5.78 o 1 -5 1 33.78 34.78 0.96 o 2 -5 1 198.49 204.49 2.33 o 3 -5 1 0.00 0.28 0.37 o 4 -5 1 12.30 12.46 1.05 o 5 -5 1 33.32 34.02 1.61 o 6 -5 1 76.76 79.58 3.55 o -9 -4 1 32.76 32.88 1.18 o -8 -4 1 55.90 55.42 1.31 o -7 -4 1 239.45 224.99 2.38 o -6 -4 1 10.95 9.28 0.58 o -5 -4 1 7.98 7.59 0.36 o -4 -4 1 204.31 207.88 1.31 o -3 -4 1 684.14 681.17 4.84 o -2 -4 1 834.01 872.28 3.94 o -1 -4 1 1006.74 1050.92 6.29 o 0 -4 1 260.37 256.61 3.33 o 1 -4 1 10.94 12.24 0.59 o 2 -4 1 125.22 123.08 1.65 o 3 -4 1 568.17 589.43 15.74 o 4 -4 1 261.37 257.10 4.49 o 5 -4 1 244.18 241.12 3.62 o 6 -4 1 23.68 24.44 2.14 o 7 -4 1 5.76 7.15 1.49 o -9 -3 1 48.67 51.04 1.36 o -8 -3 1 84.48 82.89 1.56 o -7 -3 1 23.53 21.59 0.81 o -6 -3 1 3.32 2.64 0.37 o -5 -3 1 192.46 189.19 4.25 o -4 -3 1 231.21 232.27 1.32 o -3 -3 1 873.41 894.01 3.69 o -2 -3 1 190.48 186.76 1.20 o -1 -3 1 179.64 187.84 1.33 o 0 -3 1 7.96 7.61 0.43 o 1 -3 1 288.34 279.21 5.05 o 2 -3 1 35.98 31.24 1.02 o 3 -3 1 306.87 298.04 4.33 o 4 -3 1 7.72 7.67 0.61 o 5 -3 1 1.12 1.06 0.42 o 6 -3 1 11.22 10.26 1.49 o 8 -3 1 37.22 36.40 2.76 o -9 -2 1 0.01 -0.12 0.46 o -8 -2 1 6.05 5.59 0.56 o -7 -2 1 7.77 7.92 0.56 o -6 -2 1 134.55 122.07 1.53 o -5 -2 1 78.20 79.39 1.14 o -4 -2 1 187.61 167.13 0.99 o -3 -2 1 74.18 76.85 0.65 o -2 -2 1 169.34 185.98 0.95 o -1 -2 1 0.00 0.30 0.10 o 0 -2 1 1685.10 1781.43 19.24 o 1 -2 1 51.29 53.44 1.21 o 2 -2 1 688.51 648.16 6.71 o 3 -2 1 1.57 1.49 0.28 o 4 -2 1 1.69 1.68 0.44 o 5 -2 1 4.42 4.88 0.54 o 6 -2 1 152.59 153.54 2.85 o 8 -2 1 63.96 63.05 3.40 o -9 -1 1 0.60 -0.26 0.44 o -8 -1 1 8.45 6.91 0.58 o -7 -1 1 249.33 237.90 2.27 o -6 -1 1 6.06 6.00 0.44 o -5 -1 1 798.36 791.50 3.86 o -4 -1 1 11.63 14.29 0.38 o -3 -1 1 141.55 157.94 0.87 o -2 -1 1 1.48 2.21 0.12 o -1 -1 1 2008.17 2178.09 5.19 o 0 -1 1 19.75 23.74 0.31 o 1 -1 1 6299.41 6602.65 29.76 o 2 -1 1 93.04 103.99 2.99 o 3 -1 1 412.81 479.74 6.38 o 4 -1 1 142.28 145.61 1.72 o 5 -1 1 249.94 238.10 3.12 o 6 -1 1 22.19 21.64 1.22 o 7 -1 1 151.54 146.10 4.21 o 8 -1 1 3.41 1.64 1.06 o 9 -1 1 2.51 2.49 1.38 o -9 0 1 17.71 16.71 1.59 o -8 0 1 167.65 168.67 3.63 o -7 0 1 5.85 6.64 0.50 o -6 0 1 146.89 143.93 2.50 o -5 0 1 8.51 10.21 0.46 o -4 0 1 363.13 385.11 2.82 o -3 0 1 159.41 161.99 1.09 o -2 0 1 2827.31 2842.45 25.34 o -1 0 1 169.36 179.91 0.76 o 0 0 1 61.85 52.12 0.42 o 1 0 1 0.89 2.95 0.17 o 2 0 1 7305.78 7559.60 30.94 o 3 0 1 121.34 125.45 2.76 o 4 0 1 2525.40 2659.98 33.38 o 5 0 1 69.18 66.51 1.25 o 6 0 1 79.34 81.54 2.00 o 7 0 1 0.51 0.76 0.55 o 8 0 1 91.51 93.67 2.58 o 9 0 1 8.06 6.86 1.58 o -8 1 1 12.50 13.12 1.30 o -7 1 1 13.62 14.15 1.17 o -6 1 1 0.56 0.53 0.82 o -5 1 1 151.54 150.18 4.59 o -4 1 1 165.83 162.61 2.87 o -3 1 1 469.58 463.53 8.31 o -2 1 1 636.64 675.31 9.70 o -1 1 1 112.22 139.55 1.07 o 0 1 1 5.21 2.03 0.18 o 1 1 1 2.88 2.84 0.13 o 2 1 1 994.71 1063.51 6.53 o 3 1 1 48.26 35.11 0.50 o 4 1 1 272.65 267.33 4.14 o 5 1 1 8.01 6.85 0.52 o 6 1 1 73.54 76.10 1.24 o 7 1 1 4.38 4.47 0.43 o 8 1 1 184.70 184.25 2.28 o 9 1 1 4.71 4.55 0.59 o -8 2 1 0.49 0.44 0.79 o -7 2 1 89.41 79.10 4.02 o -6 2 1 24.97 23.86 1.32 o -5 2 1 681.33 686.16 6.09 o -4 2 1 148.68 143.95 3.04 o -3 2 1 450.34 440.71 3.88 o -2 2 1 45.81 47.40 0.87 o -1 2 1 451.90 499.53 8.58 o 0 2 1 98.06 115.41 2.00 o 1 2 1 1631.75 1790.15 8.98 o 2 2 1 241.27 259.25 1.78 o 3 2 1 118.82 112.40 1.33 o 4 2 1 3.59 5.10 0.23 o 5 2 1 237.78 231.21 1.62 o 6 2 1 116.62 115.71 1.24 o 7 2 1 218.03 213.89 2.10 o 8 2 1 80.22 78.61 1.40 o 9 2 1 7.42 7.76 0.82 o -8 3 1 14.46 13.95 2.02 o -7 3 1 29.78 29.82 1.64 o -6 3 1 58.75 59.59 3.39 o -5 3 1 76.28 74.57 2.00 o -4 3 1 1.01 2.91 1.24 o -3 3 1 0.29 0.26 0.26 o -2 3 1 803.78 841.76 5.43 o -1 3 1 227.09 243.03 2.37 o 0 3 1 2984.29 3269.85 59.48 o 1 3 1 524.19 576.97 3.57 o 2 3 1 730.98 819.46 5.24 o 3 3 1 37.48 40.92 0.52 o 4 3 1 366.38 344.92 2.90 o 5 3 1 22.44 19.11 0.41 o 6 3 1 489.88 474.38 2.80 o 7 3 1 24.54 24.32 0.91 o 8 3 1 12.42 12.65 0.70 o 9 3 1 7.41 6.55 0.65 o -7 4 1 124.61 124.70 3.14 o -6 4 1 0.27 0.39 0.65 o -5 4 1 4.71 4.06 0.76 o -4 4 1 1.33 1.18 0.48 o -3 4 1 423.50 430.48 5.34 o -2 4 1 0.70 0.62 0.36 o -1 4 1 477.80 446.26 3.31 o 0 4 1 69.26 76.52 1.02 o 1 4 1 390.65 474.69 3.95 o 2 4 1 27.82 39.74 1.15 o 3 4 1 1575.00 1641.25 9.43 o 4 4 1 57.48 52.87 0.68 o 5 4 1 340.82 332.10 2.30 o 6 4 1 124.19 120.60 1.33 o 7 4 1 65.73 67.85 1.26 o 8 4 1 27.50 28.67 0.94 o 9 4 1 177.21 177.58 2.33 o -6 5 1 2.54 2.20 1.33 o -5 5 1 0.09 0.46 0.63 o -4 5 1 175.89 170.25 2.48 o -3 5 1 66.28 66.33 2.13 o -2 5 1 199.29 197.88 2.92 o -1 5 1 28.73 29.47 0.85 o 0 5 1 14.70 10.93 0.62 o 1 5 1 206.50 215.19 2.82 o 2 5 1 400.57 393.96 2.85 o 3 5 1 250.74 255.53 2.37 o 4 5 1 259.56 265.83 1.72 o 5 5 1 28.48 26.92 0.54 o 6 5 1 1.54 1.68 0.28 o 7 5 1 363.79 344.75 3.27 o 8 5 1 23.89 25.68 1.05 o 9 5 1 131.97 131.28 2.33 o -5 6 1 113.33 115.07 4.16 o -4 6 1 195.55 202.88 5.19 o -3 6 1 54.90 58.63 1.82 o -2 6 1 14.48 14.44 1.00 o -1 6 1 104.36 97.90 2.78 o 0 6 1 403.40 388.77 4.63 o 1 6 1 426.01 425.72 4.50 o 2 6 1 187.71 171.92 1.95 o 3 6 1 56.35 53.80 1.21 o 4 6 1 19.61 19.40 0.85 o 5 6 1 155.15 151.28 2.13 o 6 6 1 109.69 113.25 1.60 o 7 6 1 240.72 238.05 2.66 o 8 6 1 12.91 13.98 0.90 o 9 6 1 29.65 30.81 1.26 o -4 7 1 4.59 4.19 1.29 o -3 7 1 22.89 22.08 1.35 o -2 7 1 19.87 18.18 1.17 o -1 7 1 110.88 114.31 2.57 o 0 7 1 40.21 44.85 1.65 o 1 7 1 63.83 72.24 2.64 o 2 7 1 3.72 1.81 0.51 o 3 7 1 57.73 48.68 1.23 o 4 7 1 84.21 81.69 1.63 o 5 7 1 289.15 288.04 3.68 o 6 7 1 61.68 65.08 1.33 o 7 7 1 74.27 76.75 1.70 o 8 7 1 5.62 5.60 1.64 o -3 8 1 10.25 10.05 1.79 o -2 8 1 359.49 367.92 10.73 o -1 8 1 16.04 15.69 1.24 o 0 8 1 175.72 163.22 3.63 o 1 8 1 2.11 1.31 0.68 o 2 8 1 96.83 103.24 2.61 o 3 8 1 3.04 1.53 0.47 o 4 8 1 358.97 347.16 3.60 o 5 8 1 21.19 22.30 1.07 o 6 8 1 19.90 17.02 0.84 o 7 8 1 23.49 25.38 1.21 o -2 9 1 3.54 4.51 1.44 o -1 9 1 1.80 2.08 0.83 o 0 9 1 0.87 0.98 0.75 o 1 9 1 207.51 199.12 3.96 o 2 9 1 17.51 17.12 1.37 o 3 9 1 193.93 195.34 2.88 o 4 9 1 0.01 -0.04 0.51 o 5 9 1 0.14 0.30 0.56 o 6 9 1 53.96 58.42 1.46 o 1 10 1 43.09 42.94 2.46 o 2 10 1 100.15 100.86 3.07 o 3 10 1 0.40 0.08 0.61 o 4 10 1 5.39 6.22 0.87 o -3 -9 2 36.74 37.86 1.34 o -2 -9 2 136.56 137.64 2.94 o -1 -9 2 74.38 77.00 3.84 o -5 -8 2 47.11 53.46 1.64 o -4 -8 2 33.35 34.73 1.12 o -3 -8 2 137.58 138.21 2.00 o -2 -8 2 8.52 8.99 0.82 o -1 -8 2 1.74 2.81 1.14 o 0 -8 2 2.59 1.64 1.20 o 1 -8 2 138.59 146.55 5.13 o 2 -8 2 4.09 3.19 1.41 o -6 -7 2 231.96 247.85 4.10 o -5 -7 2 26.14 25.54 1.11 o -4 -7 2 279.77 278.80 6.22 o -3 -7 2 1.53 1.56 0.40 o -2 -7 2 9.85 9.33 0.75 o -1 -7 2 13.69 13.75 1.16 o 0 -7 2 385.86 368.01 7.21 o 1 -7 2 12.25 10.26 1.55 o 2 -7 2 159.24 164.19 5.01 o 3 -7 2 0.14 0.18 1.00 o 4 -7 2 5.33 6.42 1.55 o -7 -6 2 97.51 97.69 4.28 o -6 -6 2 1.23 0.72 0.46 o -5 -6 2 87.42 88.98 1.73 o -4 -6 2 0.02 0.05 0.32 o -3 -6 2 0.04 0.22 0.29 o -2 -6 2 0.41 0.85 0.38 o -1 -6 2 23.97 24.54 0.88 o 0 -6 2 0.26 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