#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013286.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_2013286_Fobs loop_ _publ_author_name 'Banks, R. Eric' 'Besheesh, Mohamed K.' 'Pritchard, Robin G.' _publ_section_title ; N-Fluoropyridinium trifluoromethanesulfonate and 1-fluoro-2,4,6-trimethoxy-1,3,5-triazinium hexafluoroantimonate: the first experimental determination of the F---N^+^ bond length involving sp^2^ nitrogen ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m141 _journal_page_last m143 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.431 _cell_angle_gamma 90.000 _cell_length_a 7.6163 _cell_length_b 11.8433 _cell_length_c 14.9242 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8417 _[local]_cod_data_source_file gg1153IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' r in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 329.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 45807.29 42291.39 362.69 o 4 0 0 13299.46 13363.89 102.94 o 6 0 0 143.26 90.94 29.25 o 8 0 0 1317.32 1207.49 62.10 o 1 1 0 4142.38 4124.20 185.88 o 2 1 0 15201.60 15156.43 490.27 o 3 1 0 1088.75 1120.31 33.16 o 4 1 0 18964.62 17259.87 117.26 o 5 1 0 14.31 7.11 25.18 o 6 1 0 2609.52 2559.07 63.34 o 7 1 0 71.51 156.81 31.72 o 8 1 0 772.43 843.15 52.42 o 0 2 0 73596.63 76049.45 127.56 o 1 2 0 628.44 594.33 17.90 o 2 2 0 6465.41 6484.93 276.51 o 3 2 0 2843.27 2853.33 46.76 o 4 2 0 1144.08 1052.49 37.95 o 5 2 0 1609.12 1481.56 47.63 o 6 2 0 312.59 270.31 33.88 o 7 2 0 302.10 315.93 37.39 o 8 2 0 854.36 790.99 51.96 o 1 3 0 265.38 244.48 17.48 o 2 3 0 738.27 815.66 36.20 o 3 3 0 1445.40 1430.11 37.44 o 4 3 0 11493.08 11070.59 100.88 o 5 3 0 100.89 160.57 27.19 o 6 3 0 1201.30 1146.62 49.02 o 7 3 0 48.47 61.49 34.30 o 8 3 0 228.54 253.31 43.98 o 0 4 0 701.46 796.40 28.74 o 1 4 0 336.82 382.45 21.29 o 2 4 0 1942.31 1987.31 57.11 o 3 4 0 533.72 570.94 29.66 o 4 4 0 139.28 106.34 25.59 o 5 4 0 1902.50 1916.09 54.38 o 6 4 0 20.12 -26.57 31.82 o 7 4 0 196.92 247.13 39.03 o 8 4 0 181.13 122.72 39.60 o 1 5 0 2604.24 2669.13 75.47 o 2 5 0 1654.53 1941.99 99.77 o 3 5 0 6741.67 6740.96 78.74 o 4 5 0 3611.83 3355.42 63.70 o 5 5 0 15.61 27.81 27.40 o 6 5 0 989.71 939.30 48.66 o 7 5 0 111.09 101.09 36.25 o 8 5 0 40.61 40.63 39.14 o 0 6 0 8398.32 9171.71 83.42 o 1 6 0 1711.32 1864.81 58.58 o 2 6 0 505.46 552.56 21.44 o 3 6 0 2766.02 2825.41 56.49 o 4 6 0 26.53 49.39 26.42 o 5 6 0 4402.69 4167.11 80.85 o 6 6 0 172.59 94.75 37.03 o 7 6 0 279.65 337.87 42.64 o 8 6 0 208.18 257.90 43.10 o 1 7 0 6215.73 6191.94 79.74 o 2 7 0 513.19 546.86 23.59 o 3 7 0 1959.29 1975.98 53.51 o 4 7 0 91.33 58.76 29.46 o 5 7 0 105.93 83.53 32.34 o 6 7 0 100.43 105.57 33.47 o 7 7 0 252.27 301.82 41.51 o 0 8 0 27.23 32.19 27.45 o 1 8 0 1342.17 1354.27 32.81 o 2 8 0 99.17 100.78 20.63 o 3 8 0 4494.60 4658.28 81.78 o 4 8 0 24.16 -2.42 31.52 o 5 8 0 2866.78 2880.46 73.90 o 6 8 0 25.38 6.23 34.55 o 7 8 0 240.04 252.85 46.30 o 1 9 0 7242.51 7258.61 69.86 o 2 9 0 167.73 127.87 29.51 o 3 9 0 993.94 1105.58 48.46 o 4 9 0 8.64 10.66 34.91 o 5 9 0 7.76 19.16 33.11 o 6 9 0 17.35 36.72 35.84 o 0 10 0 6080.96 6039.11 96.81 o 1 10 0 156.57 123.37 22.19 o 2 10 0 282.89 225.04 37.28 o 3 10 0 1777.95 1802.38 61.54 o 4 10 0 584.18 539.27 45.11 o 5 10 0 698.56 795.73 50.36 o 6 10 0 1.85 43.21 33.88 o 1 11 0 2069.65 1948.11 61.15 o 2 11 0 110.86 133.07 32.03 o 3 11 0 388.36 459.40 40.17 o 4 11 0 108.66 148.83 37.44 o 5 11 0 2.95 43.98 34.81 o 0 12 0 1167.97 1112.43 54.17 o 1 12 0 58.50 36.72 23.02 o 2 12 0 375.86 448.69 42.28 o 3 12 0 326.45 286.89 43.36 o 4 12 0 204.96 220.46 42.38 o 1 13 0 370.55 357.32 29.88 o 2 13 0 46.58 89.40 33.58 o 3 13 0 19.11 1.85 36.20 o 0 14 0 266.16 199.65 43.93 o -7 0 1 1171.12 1153.42 52.32 o -5 0 1 4412.80 3986.77 69.21 o -3 0 1 5721.80 5979.84 58.76 o -1 0 1 15508.36 14722.31 75.16 o 1 0 1 8391.09 8534.03 140.53 o 3 0 1 33955.38 30898.70 130.29 o 5 0 1 1580.65 1493.71 47.17 o 7 0 1 11.02 51.45 32.24 o -8 1 1 105.51 92.02 35.33 o -7 1 1 5.25 -25.23 31.16 o -6 1 1 23.15 -28.12 28.12 o -5 1 1 5073.12 5103.88 75.24 o -4 1 1 419.83 408.52 29.71 o -3 1 1 15540.66 13849.20 88.27 o -2 1 1 12.19 22.13 16.37 o -1 1 1 71662.30 68353.05 751.88 o 0 1 1 960.77 1146.11 13.58 o 1 1 1 3936.95 4045.94 159.79 o 2 1 1 1040.51 1000.17 21.18 o 3 1 1 488.56 502.30 27.91 o 4 1 1 1433.70 1327.17 40.32 o 5 1 1 6954.50 6828.56 88.57 o 6 1 1 131.60 133.69 30.38 o 7 1 1 1620.58 1568.07 61.13 o 8 1 1 4.51 1.65 32.08 o -8 2 1 32.19 -33.73 37.64 o -7 2 1 346.35 365.83 38.47 o -6 2 1 4.05 35.74 24.67 o -5 2 1 1568.46 1428.72 46.45 o -4 2 1 1413.51 1373.31 40.53 o -3 2 1 18.45 54.53 22.40 o -2 2 1 5837.30 5710.77 196.67 o -1 2 1 18128.63 18827.70 248.21 o 0 2 1 4342.79 4578.58 30.10 o 1 2 1 24277.29 26390.11 818.67 o 2 2 1 799.92 855.38 23.87 o 3 2 1 15703.60 14626.28 96.14 o 4 2 1 1.89 17.71 23.84 o 5 2 1 1783.98 1646.40 49.85 o 6 2 1 580.96 569.40 39.96 o 7 2 1 4.80 -32.08 32.08 o 8 2 1 155.88 198.83 40.89 o -8 3 1 237.20 290.65 39.09 o -7 3 1 38.03 40.17 32.55 o -6 3 1 426.08 379.74 36.77 o -5 3 1 1878.02 1757.22 50.52 o -4 3 1 155.57 146.15 25.80 o -3 3 1 4854.14 4786.56 59.27 o -2 3 1 222.12 239.79 17.39 o -1 3 1 13559.46 14562.67 77.81 o 0 3 1 7842.04 8189.63 40.13 o 1 3 1 824.13 828.94 37.41 o 2 3 1 1393.31 1422.34 24.50 o 3 3 1 3251.18 3167.09 51.65 o 4 3 1 4301.78 4321.75 65.76 o 5 3 1 2384.68 2308.90 57.37 o 6 3 1 412.09 390.50 35.33 o 7 3 1 1303.90 1208.47 55.56 o 8 3 1 0.05 -3.35 35.28 o -8 4 1 1.95 -1.70 34.86 o -7 4 1 528.38 511.83 45.06 o -6 4 1 125.74 139.09 29.87 o -5 4 1 1893.44 1828.13 52.84 o -4 4 1 6382.96 6242.94 79.36 o -3 4 1 278.25 263.82 26.06 o -2 4 1 490.26 483.82 19.44 o -1 4 1 719.74 734.92 20.61 o 0 4 1 5051.39 5360.85 50.83 o 1 4 1 4011.78 4236.74 35.55 o 2 4 1 1512.44 1648.84 28.27 o 3 4 1 738.95 718.07 32.85 o 4 4 1 822.93 774.35 37.03 o 5 4 1 444.44 399.72 35.17 o 6 4 1 21.45 27.04 29.56 o 7 4 1 145.14 115.82 36.31 o 8 4 1 466.15 533.51 49.59 o -8 5 1 708.13 1023.70 58.60 o -7 5 1 1.36 2.99 33.88 o -6 5 1 6305.08 6108.63 101.14 o -5 5 1 773.23 716.32 41.82 o -4 5 1 1971.20 2064.76 52.48 o -3 5 1 1275.53 1292.00 40.06 o -2 5 1 3249.22 3779.46 39.51 o -1 5 1 1959.03 1953.46 35.64 o 0 5 1 1930.27 2045.33 45.88 o 1 5 1 1074.17 1199.08 24.46 o 2 5 1 3048.28 3184.66 37.24 o 3 5 1 93.41 90.38 23.43 o 4 5 1 1828.63 1847.34 49.95 o 5 5 1 537.74 536.39 36.97 o 6 5 1 63.87 111.23 30.74 o 7 5 1 137.40 128.48 34.55 o 8 5 1 36.18 19.67 38.42 o -8 6 1 1.62 38.42 37.59 o -7 6 1 172.13 137.03 38.11 o -6 6 1 276.76 345.54 39.09 o -5 6 1 357.16 354.61 33.58 o -4 6 1 5924.39 5900.69 86.77 o -3 6 1 499.44 508.32 32.60 o -2 6 1 3372.01 3308.11 40.49 o -1 6 1 1013.51 1054.29 48.72 o 0 6 1 6690.84 6848.49 51.89 o 1 6 1 77.94 90.84 16.57 o 2 6 1 2536.55 2828.57 77.12 o 3 6 1 877.11 897.69 36.67 o 4 6 1 496.52 485.51 33.47 o 5 6 1 251.55 182.20 34.91 o 6 6 1 53.98 93.31 29.77 o 7 6 1 41.80 24.10 36.15 o 8 6 1 410.43 564.87 50.93 o -7 7 1 54.12 63.29 35.89 o -6 7 1 1800.33 1876.79 62.36 o -5 7 1 109.98 131.37 32.08 o -4 7 1 1335.67 1329.39 49.59 o -3 7 1 261.90 263.46 30.64 o -2 7 1 7.24 21.89 16.38 o -1 7 1 218.58 216.79 19.44 o 0 7 1 8585.48 8507.78 108.19 o 1 7 1 61.16 45.13 17.66 o 2 7 1 6026.29 6144.03 57.61 o 3 7 1 101.10 101.50 26.83 o 4 7 1 5220.14 5143.64 86.87 o 5 7 1 409.86 426.80 37.70 o 6 7 1 256.26 317.79 39.65 o 7 7 1 16.41 -20.34 35.74 o -7 8 1 11.46 -38.26 38.26 o -6 8 1 61.92 83.32 37.03 o -5 8 1 150.86 79.51 36.15 o -4 8 1 2596.19 2725.20 68.13 o -3 8 1 87.80 87.18 29.97 o -2 8 1 7697.33 7470.69 68.07 o -1 8 1 93.92 129.78 39.78 o 0 8 1 5233.25 5191.88 71.35 o 1 8 1 83.55 86.70 20.51 o 2 8 1 115.97 123.51 20.81 o 3 8 1 1.64 31.62 27.09 o 4 8 1 799.62 751.95 46.30 o 5 8 1 41.81 87.70 32.29 o 6 8 1 1173.64 1225.98 58.35 o 7 8 1 22.17 32.39 37.44 o -6 9 1 400.24 362.07 43.51 o -5 9 1 46.21 49.90 33.47 o -4 9 1 1071.58 986.93 51.65 o -3 9 1 8.17 51.81 30.54 o -2 9 1 94.09 128.17 20.66 o -1 9 1 415.03 372.03 25.94 o 0 9 1 4428.45 4171.56 54.60 o 1 9 1 16.73 8.24 27.29 o 2 9 1 4402.72 4417.31 57.57 o 3 9 1 190.57 136.52 36.87 o 4 9 1 3078.58 3299.08 78.17 o 5 9 1 54.16 58.09 35.28 o 6 9 1 163.87 212.68 40.53 o -6 10 1 36.08 30.49 37.18 o -5 10 1 15.90 32.13 34.86 o -4 10 1 1852.43 1844.15 65.66 o -3 10 1 174.58 185.44 34.35 o -2 10 1 4023.75 3731.65 80.08 o -1 10 1 10.23 -0.22 21.87 o 0 10 1 4807.01 4552.66 61.35 o 1 10 1 127.62 127.53 22.67 o 2 10 1 109.23 125.81 31.41 o 3 10 1 341.86 415.47 40.73 o 4 10 1 329.11 338.18 42.38 o 5 10 1 0.65 57.06 34.55 o 6 10 1 527.16 570.99 50.47 o -5 11 1 207.42 229.62 38.62 o -4 11 1 309.72 274.22 40.53 o -3 11 1 595.53 640.98 47.79 o -2 11 1 0.10 -31.05 31.05 o -1 11 1 1584.33 1502.16 66.04 o 0 11 1 563.17 417.97 31.65 o 1 11 1 111.88 102.55 23.90 o 2 11 1 1888.85 1805.68 62.88 o 3 11 1 89.74 54.28 36.56 o 4 11 1 474.57 420.88 46.24 o 5 11 1 76.44 122.46 40.42 o -4 12 1 323.71 340.50 44.49 o -3 12 1 5.57 0.00 33.94 o -2 12 1 447.22 362.02 42.18 o -1 12 1 187.99 252.40 81.13 o 0 12 1 597.51 539.97 31.82 o 1 12 1 282.02 305.81 30.69 o 2 12 1 0.87 -4.69 32.24 o 3 12 1 378.73 410.74 44.60 o 4 12 1 249.22 222.10 41.56 o -3 13 1 349.99 393.38 47.58 o -2 13 1 0.27 49.85 33.63 o -1 13 1 308.14 305.94 29.30 o 0 13 1 153.21 97.89 44.21 o 1 13 1 11.13 15.29 25.21 o 2 13 1 310.63 288.54 40.32 o 3 13 1 38.30 20.29 39.03 o 0 14 1 63.71 50.14 26.13 o -8 0 2 50.65 51.96 33.94 o -6 0 2 511.84 509.20 35.79 o -4 0 2 17272.89 17043.89 115.71 o -2 0 2 4610.73 4780.46 46.37 o 0 0 2 182.24 409.41 13.01 o 2 0 2 18635.57 16786.35 937.21 o 4 0 2 39402.46 37570.66 177.20 o 6 0 2 3150.21 3233.42 72.56 o 8 0 2 79.47 174.63 39.86 o -8 1 2 338.99 291.01 42.38 o -7 1 2 17.23 -3.97 28.79 o -6 1 2 433.23 377.21 36.36 o -5 1 2 257.53 282.05 30.18 o -4 1 2 135.16 275.92 26.98 o -3 1 2 1.71 56.03 21.63 o -2 1 2 8015.05 7741.12 225.25 o -1 1 2 323.39 291.46 16.57 o 0 1 2 10758.19 12267.97 179.65 o 1 1 2 1373.55 1486.41 51.52 o 2 1 2 13818.91 13018.24 435.07 o 3 1 2 2284.14 2138.66 42.02 o 4 1 2 1.47 59.94 24.56 o 5 1 2 397.64 329.01 33.32 o 6 1 2 457.43 473.67 35.74 o 7 1 2 52.58 51.50 33.78 o 8 1 2 704.01 724.51 51.24 o -8 2 2 100.29 232.35 39.09 o -7 2 2 64.59 72.76 31.16 o -6 2 2 1816.74 1790.23 57.32 o -5 2 2 11.06 7.26 25.13 o -4 2 2 7967.43 7557.34 80.70 o -3 2 2 1593.77 1461.53 37.18 o -2 2 2 2600.82 2751.23 54.38 o -1 2 2 8190.40 8249.26 85.69 o 0 2 2 96.05 98.42 16.17 o 1 2 2 12481.83 12951.77 157.42 o 2 2 2 4789.67 4924.67 251.07 o 3 2 2 4858.33 4709.16 59.43 o 4 2 2 11715.26 11529.94 103.10 o 5 2 2 10.70 -15.35 26.42 o 6 2 2 910.31 1034.98 47.17 o 7 2 2 46.95 83.37 31.67 o 8 2 2 101.07 274.68 40.48 o -8 3 2 383.19 365.11 43.98 o -7 3 2 273.90 284.98 38.11 o -6 3 2 146.54 195.02 30.69 o -5 3 2 1732.09 1854.65 52.22 o -4 3 2 1228.79 1166.45 39.96 o -3 3 2 1124.52 1120.46 35.12 o -2 3 2 922.02 849.09 48.84 o -1 3 2 107.48 79.85 21.29 o 0 3 2 33661.60 36163.44 248.65 o 1 3 2 1426.02 1597.81 63.42 o 2 3 2 1569.17 1543.43 89.32 o 3 3 2 2786.62 2631.48 48.82 o 4 3 2 581.02 569.96 31.82 o 5 3 2 1260.65 1349.78 45.01 o 6 3 2 82.40 108.45 30.79 o 7 3 2 532.40 588.04 43.98 o 8 3 2 306.78 253.00 43.88 o -8 4 2 80.88 195.58 39.91 o -7 4 2 257.34 244.71 38.98 o -6 4 2 861.69 886.10 47.17 o -5 4 2 443.96 498.13 36.31 o -4 4 2 1827.48 1891.21 48.15 o -3 4 2 1622.81 1571.11 40.42 o -2 4 2 685.62 650.42 20.89 o -1 4 2 12765.60 12549.65 89.40 o 0 4 2 115.90 88.25 16.53 o 1 4 2 857.97 843.55 21.32 o 2 4 2 106.50 102.42 16.74 o 3 4 2 156.60 140.69 26.47 o 4 4 2 1201.92 1258.37 41.51 o 5 4 2 5.47 36.56 25.80 o 6 4 2 31.33 22.61 29.66 o 7 4 2 976.27 1014.07 51.96 o 8 4 2 36.02 1.75 39.76 o -8 5 2 266.49 330.40 42.28 o -7 5 2 668.42 783.37 50.78 o -6 5 2 504.44 488.24 42.28 o -5 5 2 798.96 838.06 43.93 o -4 5 2 71.33 109.74 26.47 o -3 5 2 1888.20 1884.47 46.40 o -2 5 2 573.65 482.77 22.92 o -1 5 2 403.33 555.90 20.37 o 0 5 2 4167.58 4344.96 39.54 o 1 5 2 1478.19 1591.15 27.62 o 2 5 2 280.58 275.30 18.75 o 3 5 2 1758.96 1749.13 45.32 o 4 5 2 3.87 -3.76 24.98 o 5 5 2 839.47 829.92 43.57 o 6 5 2 293.67 290.65 37.70 o 7 5 2 800.99 830.90 53.30 o 8 5 2 315.58 272.98 43.93 o -8 6 2 2.49 -39.19 39.19 o -7 6 2 508.21 555.03 44.91 o -6 6 2 158.29 145.17 33.27 o -5 6 2 100.20 159.33 31.67 o -4 6 2 3182.94 3112.25 66.33 o -3 6 2 1265.21 1200.13 42.12 o -2 6 2 1023.55 1162.45 27.61 o -1 6 2 14098.82 14067.14 74.81 o 0 6 2 345.32 375.20 19.54 o 1 6 2 2827.44 2819.28 36.61 o 2 6 2 219.52 282.92 19.65 o 3 6 2 5.00 38.06 23.17 o 4 6 2 2017.25 1883.64 53.92 o 5 6 2 185.84 176.68 32.13 o 6 6 2 242.50 215.56 36.56 o 7 6 2 1584.81 1539.34 67.05 o -7 7 2 573.26 645.30 53.04 o -6 7 2 38.35 48.87 31.98 o -5 7 2 2405.84 2331.56 68.18 o -4 7 2 120.88 76.16 30.13 o -3 7 2 4701.71 4718.17 77.45 o -2 7 2 1372.27 1388.22 31.64 o -1 7 2 504.83 502.79 22.57 o 0 7 2 121.56 170.57 18.52 o 1 7 2 1189.61 1273.29 29.38 o 2 7 2 510.08 544.31 23.69 o 3 7 2 6230.83 5894.41 86.15 o 4 7 2 9.52 27.04 28.68 o 5 7 2 1946.22 1949.30 61.02 o 6 7 2 46.92 28.32 34.91 o 7 7 2 721.49 819.93 56.44 o -7 8 2 148.04 217.37 39.81 o -6 8 2 0.23 -21.58 33.94 o -5 8 2 41.79 21.58 33.63 o -4 8 2 15.78 2.42 29.15 o -3 8 2 2903.40 2842.92 67.10 o -2 8 2 0.11 -7.15 18.61 o -1 8 2 13650.06 13459.16 145.81 o 0 8 2 14.02 48.30 17.70 o 1 8 2 12892.65 12734.75 187.14 o 2 8 2 41.05 75.04 22.56 o 3 8 2 3192.67 3205.56 72.82 o 4 8 2 51.34 -18.59 32.03 o 5 8 2 6.95 26.52 31.93 o 6 8 2 4.47 6.39 34.45 o 7 8 2 291.50 342.14 44.39 o -6 9 2 6.38 -35.48 35.48 o -5 9 2 1847.72 1876.69 64.78 o -4 9 2 4.02 -33.63 33.63 o -3 9 2 1469.78 1395.82 54.07 o -2 9 2 65.85 61.82 32.83 o -1 9 2 510.93 438.71 26.60 o 0 9 2 42.58 13.81 28.86 o 1 9 2 1383.96 1270.50 34.97 o 2 9 2 740.16 708.13 57.26 o 3 9 2 4286.19 4229.11 86.41 o 4 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