#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017336.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_2017336_Fobs loop_ _publ_author_name 'Goldberg, Israel' _publ_section_title ; Coulombic interactions, hydrogen bonding and supramolecular chirality in pyridinium trifluoromethanesulfonate ; _journal_coeditor_code GA3132 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o509 _journal_page_last o511 _journal_volume 65 _journal_year 2009 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.5265 _cell_length_b 8.5265 _cell_length_c 24.3876 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8105 _[local]_cod_data_source_file ga3132Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound ar43 (P43212)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.47 _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+1/2' 'x+1/2, -y+1/2, -z+1/4' '-x+1/2, y+1/2, -z+3/4' '-y, -x, -z+1/2' 'y, x, -z' 'y+1/2, -x+1/2, z+1/4' '-y+1/2, x+1/2, z+3/4' 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 1 0 14441.48 14238.45 246.64 o 0 2 0 49129.74 48957.51 914.71 o 1 2 0 1777.33 1680.40 39.77 o 2 2 0 12485.19 12113.79 256.30 o 1 3 0 2247.20 2185.11 64.72 o 2 3 0 1826.40 1894.46 37.85 o 3 3 0 15334.14 16020.64 334.48 o 0 4 0 360.83 400.65 19.90 o 1 4 0 62.75 45.88 8.59 o 2 4 0 11.43 31.70 37.77 o 3 4 0 3213.05 3650.13 68.18 o 4 4 0 4181.41 4753.34 147.93 o 1 5 0 2488.30 2794.03 58.83 o 2 5 0 162.33 142.13 11.84 o 3 5 0 1680.46 1838.36 38.00 o 4 5 0 2410.61 2523.28 61.92 o 5 5 0 342.73 339.78 46.78 o 0 6 0 517.09 472.19 39.79 o 1 6 0 9.81 -11.52 16.43 o 2 6 0 52.22 55.96 12.33 o 3 6 0 2181.98 2313.32 67.00 o 4 6 0 1446.19 1539.19 41.50 o 5 6 0 1769.90 2057.48 110.05 o 6 6 0 832.94 1130.43 60.71 o 1 7 0 27.63 20.22 20.37 o 2 7 0 1898.76 1916.83 104.00 o 3 7 0 232.28 256.49 21.56 o 4 7 0 2067.82 2471.24 122.49 o 5 7 0 434.63 553.89 75.37 o 6 7 0 214.06 276.48 35.11 o 7 7 0 191.51 223.98 60.69 o 0 8 0 162.21 116.78 40.43 o 1 8 0 501.59 416.11 35.51 o 2 8 0 0.64 15.73 25.48 o 3 8 0 279.11 235.67 28.28 o 4 8 0 7.31 -21.03 28.07 o 5 8 0 44.72 90.32 26.72 o 6 8 0 34.07 77.06 56.88 o 1 9 0 48.59 26.34 36.52 o 2 9 0 286.76 359.67 73.00 o 3 9 0 6.13 66.05 41.69 o 4 9 0 112.15 98.24 69.50 o 5 9 0 37.81 28.56 54.20 o 0 10 0 0.82 -23.55 90.30 o 1 10 0 23.85 148.51 67.63 o 2 10 0 122.99 111.32 61.78 o 3 10 0 31.70 82.43 78.16 o 0 1 1 77.51 108.78 14.79 o 1 1 1 1505.09 1401.08 23.01 o -1 2 1 165.67 177.29 10.71 o 0 2 1 2010.77 2013.76 35.30 o 1 2 1 162.53 154.20 11.47 o 2 2 1 1345.96 1356.48 25.65 o -2 3 1 102.52 104.94 11.09 o -1 3 1 789.97 728.71 28.39 o 0 3 1 5366.60 5315.63 103.16 o 1 3 1 775.95 686.64 16.95 o 2 3 1 111.70 101.55 10.21 o 3 3 1 4126.84 4555.27 76.79 o -3 4 1 170.60 175.62 19.85 o -2 4 1 3710.06 3911.50 100.11 o -1 4 1 682.49 704.26 21.20 o 0 4 1 507.95 539.70 21.49 o 1 4 1 702.07 664.65 37.26 o 2 4 1 3691.84 3915.47 196.77 o 3 4 1 179.55 179.19 13.11 o 4 4 1 668.35 767.41 30.47 o -4 5 1 118.22 113.53 21.11 o -3 5 1 598.57 585.68 20.02 o -2 5 1 66.13 46.18 11.40 o -1 5 1 249.71 252.99 30.99 o 0 5 1 797.33 847.77 25.91 o 1 5 1 255.14 255.20 12.84 o 2 5 1 64.77 51.50 12.13 o 3 5 1 601.07 571.10 28.02 o 4 5 1 117.86 122.64 20.02 o 5 5 1 180.00 161.40 26.66 o -5 6 1 107.24 102.43 35.87 o -4 6 1 182.20 191.57 18.32 o -3 6 1 605.91 583.25 25.51 o -2 6 1 820.41 813.88 29.96 o -1 6 1 18.60 2.64 16.32 o 0 6 1 558.26 551.79 23.52 o 1 6 1 19.24 5.46 17.28 o 2 6 1 816.15 823.81 25.92 o 3 6 1 607.95 569.55 21.70 o 4 6 1 180.51 216.80 21.29 o 5 6 1 105.70 107.38 24.30 o 6 6 1 35.16 83.28 29.59 o -6 7 1 124.73 118.14 32.33 o -5 7 1 121.18 142.17 29.04 o -4 7 1 272.64 232.44 30.37 o -3 7 1 121.52 181.90 95.32 o -2 7 1 124.40 131.35 45.53 o -1 7 1 639.69 647.24 27.11 o 0 7 1 12.48 14.89 23.20 o 1 7 1 639.93 636.28 30.55 o 2 7 1 124.13 68.67 41.23 o 3 7 1 130.14 101.10 16.19 o 4 7 1 278.00 299.40 22.19 o 5 7 1 125.71 127.80 28.01 o 6 7 1 126.40 178.65 74.69 o 7 7 1 80.62 101.85 39.76 o -6 8 1 8.03 24.70 55.21 o -5 8 1 8.42 2.80 25.56 o -4 8 1 144.82 121.70 39.49 o -3 8 1 236.61 226.82 27.94 o -2 8 1 404.04 349.78 30.90 o -1 8 1 395.96 343.46 34.55 o 0 8 1 258.90 216.74 31.56 o 1 8 1 392.43 338.17 41.68 o 2 8 1 405.65 347.61 45.57 o 3 8 1 243.04 190.21 26.44 o 4 8 1 141.04 226.12 60.48 o 5 8 1 9.04 110.55 29.02 o 6 8 1 8.06 29.35 56.63 o -5 9 1 29.99 53.30 58.00 o -4 9 1 38.09 78.02 74.95 o -3 9 1 227.04 238.35 48.77 o -2 9 1 33.59 125.05 37.33 o -1 9 1 245.65 213.11 40.10 o 0 9 1 177.87 176.06 40.38 o 1 9 1 246.76 194.48 39.69 o 2 9 1 36.58 75.95 49.31 o 3 9 1 224.24 245.43 45.94 o 4 9 1 39.30 -24.46 44.26 o 5 9 1 29.86 80.23 57.13 o -3 10 1 41.40 -105.21 120.49 o -2 10 1 50.70 119.08 79.49 o -1 10 1 54.01 71.65 56.40 o 0 10 1 1.14 111.94 61.15 o 1 10 1 53.06 -10.04 56.34 o 2 10 1 51.03 32.48 64.96 o 3 10 1 41.75 12.85 82.15 o 0 1 2 801.74 801.13 12.04 o 1 1 2 1292.68 1294.19 18.49 o -1 2 2 23.84 50.10 9.42 o 0 2 2 2087.91 1977.06 53.18 o 1 2 2 25.23 33.64 7.54 o 2 2 2 2749.75 2659.78 45.77 o -2 3 2 2095.24 2177.23 41.86 o -1 3 2 570.43 565.98 29.06 o 0 3 2 10799.58 9504.38 303.55 o 1 3 2 569.68 561.98 28.21 o 2 3 2 2098.54 2184.86 37.58 o 3 3 2 3493.04 3502.43 67.32 o -3 4 2 756.76 785.02 23.31 o -2 4 2 164.07 154.81 14.22 o -1 4 2 371.21 367.92 19.41 o 0 4 2 217.70 209.37 11.80 o 1 4 2 372.51 347.83 13.68 o 2 4 2 163.32 146.96 12.46 o 3 4 2 758.93 789.76 29.91 o 4 4 2 343.59 384.24 24.47 o -4 5 2 751.17 767.49 31.34 o -3 5 2 211.81 223.83 17.17 o -2 5 2 115.14 107.84 12.90 o -1 5 2 9.16 32.03 23.59 o 0 5 2 1190.56 1339.63 35.43 o 1 5 2 8.93 20.99 11.25 o 2 5 2 115.17 95.04 27.63 o 3 5 2 212.75 196.24 14.25 o 4 5 2 753.00 786.53 31.32 o 5 5 2 192.95 125.26 24.95 o -5 6 2 63.72 75.23 29.83 o -4 6 2 152.01 168.42 17.99 o -3 6 2 397.27 416.64 19.01 o -2 6 2 249.88 223.57 24.49 o -1 6 2 857.80 768.40 26.67 o 0 6 2 317.20 316.08 22.94 o 1 6 2 857.99 793.87 23.88 o 2 6 2 250.13 247.90 16.01 o 3 6 2 396.88 380.26 19.14 o 4 6 2 151.74 100.31 19.28 o 5 6 2 63.80 77.45 24.24 o 6 6 2 20.27 -6.67 28.51 o -6 7 2 39.62 50.00 29.69 o -5 7 2 35.13 34.38 28.07 o -4 7 2 120.85 95.22 26.07 o -3 7 2 104.48 69.14 27.35 o -2 7 2 235.89 207.65 23.73 o -1 7 2 18.36 62.42 24.17 o 0 7 2 276.95 233.43 23.22 o 1 7 2 18.33 6.17 21.13 o 2 7 2 235.53 210.90 16.37 o 3 7 2 103.90 87.00 24.65 o 4 7 2 121.33 114.96 22.42 o 5 7 2 35.10 46.61 90.23 o 6 7 2 39.58 125.08 59.84 o 7 7 2 8.71 55.54 42.63 o -6 8 2 45.46 20.38 70.63 o -5 8 2 3.60 25.52 25.19 o -4 8 2 76.11 75.22 29.67 o -3 8 2 20.15 29.50 29.22 o -2 8 2 160.82 179.14 29.94 o -1 8 2 22.21 27.93 28.29 o 0 8 2 338.41 270.49 32.93 o 1 8 2 22.28 11.98 25.36 o 2 8 2 160.21 182.45 59.66 o 3 8 2 20.32 34.89 31.45 o 4 8 2 74.96 111.53 23.58 o 5 8 2 3.61 11.39 28.74 o 6 8 2 45.07 192.33 59.89 o -5 9 2 6.74 2.64 56.40 o -4 9 2 12.89 27.86 46.50 o -3 9 2 104.54 82.76 47.86 o -2 9 2 8.98 106.56 39.69 o -1 9 2 2.12 38.54 38.67 o 0 9 2 14.56 4.00 37.50 o 1 9 2 2.17 32.62 37.23 o 2 9 2 9.26 21.51 31.22 o 3 9 2 103.98 75.10 39.92 o 4 9 2 12.79 19.51 49.63 o 5 9 2 6.85 46.89 57.99 o -3 10 2 6.82 47.72 119.29 o -2 10 2 6.99 62.44 163.94 o -1 10 2 57.57 74.86 59.11 o 0 10 2 0.22 -53.11 60.39 o 1 10 2 57.75 77.71 60.35 o 2 10 2 6.88 19.31 62.41 o 3 10 2 6.98 123.95 78.93 o 0 1 3 241.47 228.49 6.51 o 1 1 3 2951.95 2733.65 48.58 o -1 2 3 443.66 402.86 11.25 o 0 2 3 12649.70 11954.31 170.44 o 1 2 3 454.60 435.33 11.90 o 2 2 3 713.61 626.18 14.00 o -2 3 3 388.15 425.49 15.07 o -1 3 3 1243.22 1350.01 25.91 o 0 3 3 11864.37 12478.94 181.73 o 1 3 3 1252.54 1342.54 42.68 o 2 3 3 369.71 387.99 12.18 o 3 3 3 330.38 346.60 14.78 o -3 4 3 51.83 56.55 13.03 o -2 4 3 1514.68 1518.27 34.96 o -1 4 3 561.98 624.22 21.78 o 0 4 3 206.35 239.73 32.24 o 1 4 3 534.36 524.82 22.56 o 2 4 3 1547.91 1579.86 31.51 o 3 4 3 59.70 62.85 13.82 o 4 4 3 21.09 20.42 16.79 o -4 5 3 1150.36 1200.38 127.66 o -3 5 3 379.93 357.46 24.93 o -2 5 3 920.69 948.40 39.48 o -1 5 3 833.30 882.66 23.33 o 0 5 3 1069.76 1203.23 36.90 o 1 5 3 818.82 791.82 21.48 o 2 5 3 930.94 982.88 26.96 o 3 5 3 393.68 393.23 16.99 o 4 5 3 1167.42 1237.95 31.32 o 5 5 3 7.09 24.98 20.91 o -5 6 3 455.72 450.74 36.27 o -4 6 3 35.97 73.18 30.88 o -3 6 3 1003.18 989.10 28.15 o -2 6 3 93.01 80.38 22.30 o -1 6 3 39.99 50.54 15.39 o 0 6 3 1275.72 1278.63 39.09 o 1 6 3 39.16 17.90 13.95 o 2 6 3 101.26 122.68 23.41 o 3 6 3 995.40 943.34 28.09 o 4 6 3 31.45 38.67 18.81 o 5 6 3 444.97 409.94 38.03 o 6 6 3 62.96 88.13 29.10 o -6 7 3 49.45 74.32 40.64 o -5 7 3 33.27 38.06 27.53 o -4 7 3 103.19 101.81 17.79 o -3 7 3 156.97 133.67 22.74 o -2 7 3 765.59 672.44 31.48 o -1 7 3 1155.27 1037.94 46.79 o 0 7 3 433.96 424.20 28.72 o 1 7 3 1158.20 1148.07 88.90 o 2 7 3 778.36 744.40 25.19 o 3 7 3 152.15 162.27 31.61 o 4 7 3 99.00 85.19 21.52 o 5 7 3 34.01 1.02 32.87 o 6 7 3 50.74 72.64 43.60 o 7 7 3 24.28 17.96 57.37 o -6 8 3 30.73 -38.48 48.13 o -5 8 3 195.46 236.29 27.05 o -4 8 3 7.51 34.04 28.47 o -3 8 3 180.38 148.55 31.52 o -2 8 3 89.91 73.53 26.19 o -1 8 3 414.93 428.25 36.53 o 0 8 3 51.16 6.08 28.88 o 1 8 3 418.25 406.92 31.44 o 2 8 3 94.53 106.64 26.93 o 3 8 3 173.35 142.20 20.23 o 4 8 3 8.95 33.25 35.09 o 5 8 3 195.38 140.87 51.03 o 6 8 3 30.36 128.42 119.97 o -5 9 3 39.39 97.96 57.80 o -4 9 3 111.24 55.71 49.56 o -3 9 3 187.07 154.66 48.57 o -2 9 3 64.29 150.07 49.26 o -1 9 3 87.16 63.63 36.94 o 0 9 3 327.54 262.66 57.63 o 1 9 3 85.84 107.64 34.32 o 2 9 3 66.34 62.75 33.22 o 3 9 3 188.35 164.75 63.98 o 4 9 3 111.34 90.67 48.67 o 5 9 3 41.53 21.17 59.85 o -3 10 3 6.16 -169.78 119.33 o -2 10 3 152.15 257.07 55.81 o -1 10 3 151.84 115.18 61.02 o 0 10 3 92.63 95.09 60.53 o 1 10 3 152.26 135.83 59.88 o 2 10 3 154.56 195.67 65.60 o 3 10 3 7.47 15.40 107.62 o 0 0 4 9185.96 8781.16 217.57 o 0 1 4 1994.83 1872.31 21.61 o 1 1 4 61737.23 55938.61 1212.15 o -1 2 4 899.08 861.38 27.88 o 0 2 4 356.49 461.10 10.13 o 1 2 4 890.08 881.10 17.90 o 2 2 4 9433.02 8897.65 108.56 o -2 3 4 533.06 490.32 13.60 o -1 3 4 618.82 578.19 14.74 o 0 3 4 6.13 1.08 7.71 o 1 3 4 577.07 567.24 16.31 o 2 3 4 543.33 533.83 14.09 o 3 3 4 2353.23 2298.19 39.64 o -3 4 4 36.61 46.82 13.40 o -2 4 4 4944.12 5258.62 134.19 o -1 4 4 868.04 775.85 24.28 o 0 4 4 1421.32 1386.55 115.89 o 1 4 4 872.73 825.10 43.32 o 2 4 4 4920.09 5186.83 153.31 o 3 4 4 40.65 46.05 12.10 o 4 4 4 2667.11 3094.19 59.17 o -4 5 4 1616.58 1757.53 66.63 o -3 5 4 352.79 341.59 16.94 o -2 5 4 439.54 471.07 24.93 o -1 5 4 413.73 399.93 28.59 o 0 5 4 986.15 983.84 25.21 o 1 5 4 399.31 378.97 17.24 o 2 5 4 457.08 443.60 18.65 o 3 5 4 368.23 349.04 30.20 o 4 5 4 1606.69 1680.19 68.50 o 5 5 4 1172.78 1258.84 43.92 o -5 6 4 1079.02 1134.57 50.76 o -4 6 4 28.25 8.71 19.78 o -3 6 4 2065.57 2221.99 38.84 o -2 6 4 227.19 223.48 58.06 o -1 6 4 78.39 85.47 12.47 o 0 6 4 377.71 342.77 22.68 o 1 6 4 82.49 95.62 15.02 o 2 6 4 225.25 216.25 17.08 o 3 6 4 2072.35 2247.83 49.47 o 4 6 4 30.60 28.41 19.48 o 5 6 4 1083.56 1118.90 68.08 o 6 6 4 335.80 401.21 35.71 o -6 7 4 72.66 139.48 32.89 o -5 7 4 63.64 96.48 26.00 o -4 7 4 732.24 791.65 42.28 o -3 7 4 50.04 125.16 53.13 o -2 7 4 604.44 495.09 28.08 o -1 7 4 2.91 28.81 24.42 o 0 7 4 0.05 -4.03 22.64 o 1 7 4 2.82 14.98 17.57 o 2 7 4 602.77 579.15 40.55 o 3 7 4 50.84 61.13 17.84 o 4 7 4 729.51 816.03 123.52 o 5 7 4 63.89 52.87 27.44 o 6 7 4 74.71 75.28 39.91 o 7 7 4 140.76 152.10 48.38 o -6 8 4 32.78 50.55 54.11 o -5 8 4 319.75 456.83 46.71 o -4 8 4 87.46 37.84 29.97 o -3 8 4 495.11 462.63 32.60 o -2 8 4 67.97 49.75 29.16 o -1 8 4 539.99 441.55 36.64 o 0 8 4 3.08 23.34 27.23 o 1 8 4 547.00 454.21 33.09 o 2 8 4 69.18 41.50 18.88 o 3 8 4 500.68 468.93 80.16 o 4 8 4 88.26 128.42 39.25 o 5 8 4 321.20 433.83 64.12 o 6 8 4 32.61 -38.10 53.66 o -5 9 4 15.43 170.39 60.33 o -4 9 4 92.99 103.92 76.66 o -3 9 4 274.22 267.75 50.93 o -2 9 4 130.48 155.94 41.08 o -1 9 4 78.25 68.51 39.01 o 0 9 4 30.47 58.82 38.90 o 1 9 4 80.68 107.70 51.51 o 2 9 4 130.88 170.11 35.96 o 3 9 4 275.52 226.26 41.46 o 4 9 4 100.20 219.94 75.05 o 5 9 4 15.39 -62.42 57.30 o -2 10 4 67.92 99.54 57.18 o -1 10 4 77.55 90.00 63.21 o 0 10 4 15.08 68.21 64.50 o 1 10 4 79.50 31.20 63.59 o 2 10 4 68.83 106.30 64.44 o 0 1 5 46.33 58.45 4.68 o 1 1 5 40.88 32.47 12.33 o -1 2 5 7678.43 7331.81 143.30 o 0 2 5 3169.30 2870.84 37.51 o 1 2 5 7704.20 7433.44 89.61 o 2 2 5 1187.07 1102.46 33.84 o -2 3 5 596.98 616.99 21.87 o -1 3 5 1802.65 1789.84 29.28 o 0 3 5 682.27 661.89 22.31 o 1 3 5 1788.22 1851.00 35.02 o 2 3 5 614.31 621.94 17.98 o 3 3 5 2664.04 2885.37 46.43 o -3 4 5 21.62 32.67 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