#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218365.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_2218365_Fobs loop_ _publ_author_name 'Wang, Yifeng' 'Zhang, Jixv' 'Chen, Hui' 'Luo, Shuping' _publ_section_title ; (S)-1-(2-Ammonio-3-methylbutyl)-1,2-dihydropyridin-2-iminium dibromide ; _journal_coeditor_code CS2071 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1025 _journal_volume 64 _journal_year 2008 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.733 _cell_angle_gamma 90.000 _cell_length_a 5.9311 _cell_length_b 12.4560 _cell_length_c 9.6807 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file cs2071Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd27616 in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 110.87 _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+1/2, -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 4 -12 0 30.78 31.20 17.06 o 3 -11 0 481.29 427.69 30.81 o 4 -11 0 72.63 71.29 20.26 o 5 -11 0 31.77 49.13 26.03 o 3 -10 0 318.94 268.96 24.13 o 4 -10 0 375.35 288.39 28.95 o 5 -10 0 152.93 140.17 25.75 o 3 -9 0 78.46 59.01 15.13 o 4 -9 0 58.53 73.22 19.71 o 5 -9 0 89.15 103.55 23.30 o 6 -9 0 179.00 179.82 30.37 o 3 -8 0 596.95 562.40 30.57 o 4 -8 0 1370.28 1249.30 48.46 o 5 -8 0 171.69 149.49 24.64 o 6 -8 0 72.62 85.86 26.30 o 3 -7 0 835.48 790.17 33.85 o 4 -7 0 231.75 220.62 24.92 o 5 -7 0 260.46 274.92 29.94 o 6 -7 0 15.28 18.60 19.98 o 3 -6 0 65.38 69.63 14.97 o 4 -6 0 1888.31 1839.90 54.74 o 5 -6 0 103.24 100.16 20.85 o 6 -6 0 91.99 85.35 24.25 o 3 -5 0 884.15 938.63 34.72 o 4 -5 0 131.48 134.99 20.10 o 5 -5 0 582.70 591.20 36.34 o 6 -5 0 128.66 101.38 22.99 o 7 -5 0 226.44 279.03 37.84 o 3 -4 0 1028.30 1169.12 36.85 o 4 -4 0 1432.96 1529.79 48.62 o 5 -4 0 486.76 500.08 33.89 o 6 -4 0 107.07 129.07 24.61 o 7 -4 0 96.61 111.45 31.52 o 3 -3 0 1023.39 1042.46 34.12 o 4 -3 0 195.66 205.02 23.42 o 5 -3 0 324.40 387.92 33.33 o 6 -3 0 302.68 329.86 32.66 o 7 -3 0 122.92 182.98 35.35 o 3 -2 0 3924.00 4866.93 75.55 o 4 -2 0 1019.19 1027.93 37.32 o 5 -2 0 1057.63 1127.30 45.46 o 6 -2 0 111.23 144.55 25.91 o 7 -2 0 39.45 33.61 21.01 o 2 -1 0 5208.93 5677.95 63.98 o 3 -1 0 2449.22 2611.58 49.25 o 4 -1 0 190.28 174.80 21.72 o 5 -1 0 42.25 40.36 15.01 o 6 -1 0 778.61 881.36 48.54 o 7 -1 0 31.70 36.77 19.83 o 1 0 0 1038.55 1145.34 18.29 o 2 0 0 4593.03 4857.37 55.49 o 3 0 0 2166.44 2134.29 42.61 o 4 0 0 12.80 13.07 10.15 o 5 0 0 949.99 1038.51 44.08 o 6 0 0 0.53 9.52 15.88 o 7 0 0 0.33 4.34 17.81 o 1 1 0 1054.10 1075.97 39.83 o 2 1 0 5711.73 5823.96 59.91 o 3 1 0 2242.56 2353.29 44.16 o 4 1 0 171.21 168.01 19.19 o 5 1 0 35.66 50.20 17.85 o 6 1 0 811.04 969.79 50.12 o 7 1 0 28.28 44.08 18.92 o 0 2 0 1607.44 1974.82 59.42 o 1 2 0 1710.96 1973.69 15.60 o 2 2 0 2412.51 2512.94 72.65 o 3 2 0 3808.93 4842.95 70.38 o 4 2 0 1013.54 1028.48 35.35 o 5 2 0 1028.28 1103.60 42.30 o 6 2 0 120.42 128.12 22.67 o 1 3 0 2731.75 2737.19 99.28 o 2 3 0 1666.03 1644.60 36.12 o 3 3 0 1134.15 1123.43 31.32 o 4 3 0 172.52 190.88 20.34 o 5 3 0 326.15 326.42 26.46 o 6 3 0 294.85 325.12 30.92 o 0 4 0 5461.75 5948.99 128.06 o 1 4 0 4418.76 4470.23 24.60 o 2 4 0 728.79 746.04 16.53 o 3 4 0 1080.96 1093.64 24.16 o 4 4 0 1412.24 1457.35 85.35 o 5 4 0 456.16 493.78 31.89 o 6 4 0 88.04 163.27 47.87 o 7 4 0 106.74 103.20 51.94 o 1 5 0 504.97 499.25 8.87 o 2 5 0 2282.30 2191.80 39.09 o 3 5 0 785.22 780.21 17.37 o 4 5 0 163.28 179.67 14.51 o 5 5 0 598.51 662.84 58.97 o 6 5 0 146.48 130.96 42.46 o 7 5 0 227.99 301.42 64.53 o 0 6 0 459.95 476.15 12.87 o 1 6 0 7749.32 8169.58 51.56 o 2 6 0 1906.90 1862.82 35.01 o 3 6 0 67.15 65.26 8.86 o 4 6 0 1918.35 1717.20 81.08 o 5 6 0 107.05 130.33 36.45 o 6 6 0 113.76 131.08 44.39 o 1 7 0 1252.18 1409.33 43.30 o 2 7 0 1287.35 1282.55 25.34 o 3 7 0 917.12 911.41 45.21 o 4 7 0 237.07 225.20 23.33 o 5 7 0 257.89 296.88 46.64 o 6 7 0 12.57 16.47 31.91 o 0 8 0 227.36 215.36 37.84 o 1 8 0 2023.49 2054.36 30.56 o 2 8 0 492.79 446.36 16.79 o 3 8 0 559.12 536.57 32.07 o 4 8 0 1296.49 1139.35 45.91 o 5 8 0 185.78 199.56 27.90 o 6 8 0 68.52 124.29 43.21 o 1 9 0 503.06 514.27 17.02 o 2 9 0 909.62 1003.86 26.45 o 3 9 0 81.31 84.11 18.91 o 4 9 0 45.77 51.45 18.47 o 5 9 0 98.59 99.05 22.86 o 6 9 0 170.12 240.29 54.50 o 0 10 0 1672.04 1567.07 65.56 o 1 10 0 847.01 952.69 39.95 o 2 10 0 538.90 478.06 49.95 o 3 10 0 386.76 425.01 34.07 o 4 10 0 400.54 402.90 34.64 o 5 10 0 141.87 175.61 28.35 o 1 11 0 220.24 249.42 40.50 o 2 11 0 439.46 503.67 35.95 o 3 11 0 501.67 581.54 39.76 o 4 11 0 75.17 70.26 23.95 o 5 11 0 25.48 16.84 21.26 o 0 12 0 1813.45 1832.59 82.86 o 1 12 0 145.90 149.75 24.24 o 2 12 0 313.74 332.93 33.19 o 3 12 0 511.16 601.51 43.49 o 4 12 0 30.42 22.59 21.49 o 1 13 0 206.95 257.84 31.25 o 2 13 0 183.74 200.43 29.73 o 3 13 0 105.69 123.07 28.41 o 4 13 0 1.38 -4.41 19.73 o 0 14 0 572.93 591.43 60.82 o 1 14 0 106.56 112.55 25.90 o 2 14 0 192.94 240.31 32.58 o 3 14 0 253.95 330.31 38.72 o 1 15 0 60.18 66.21 26.09 o 2 15 0 75.89 116.12 30.13 o -4 -12 1 186.92 155.96 26.11 o -5 -11 1 109.17 131.44 28.79 o -4 -11 1 222.54 188.59 26.82 o 3 -11 1 360.41 323.22 29.74 o 4 -11 1 58.62 42.93 16.86 o 5 -11 1 97.02 70.73 22.67 o -5 -10 1 148.32 131.99 28.59 o -4 -10 1 260.93 209.32 27.73 o 2 -10 1 411.46 285.27 21.49 o 3 -10 1 563.42 450.00 27.41 o 4 -10 1 577.10 493.17 33.61 o 5 -10 1 141.91 115.09 23.97 o -6 -9 1 257.04 257.94 35.19 o -5 -9 1 247.57 281.64 35.66 o 1 -9 1 785.22 736.10 26.26 o 2 -9 1 1843.81 1663.08 43.88 o 3 -9 1 214.40 177.21 20.58 o 4 -9 1 168.69 144.16 21.01 o 6 -9 1 72.98 54.70 24.05 o -6 -8 1 137.40 147.35 29.66 o -5 -8 1 286.14 309.24 37.60 o 1 -8 1 436.14 404.54 19.79 o 2 -8 1 377.91 355.49 21.37 o 3 -8 1 1088.19 989.30 36.53 o 4 -8 1 151.53 177.61 26.07 o 5 -8 1 393.29 356.79 33.02 o 6 -8 1 73.88 83.33 25.59 o -6 -7 1 415.63 411.02 40.05 o -5 -7 1 25.34 30.17 22.08 o 0 -7 1 1321.39 1458.30 27.01 o 2 -7 1 2240.78 1974.77 44.12 o 3 -7 1 75.44 66.63 13.55 o 4 -7 1 0.74 4.50 12.52 o 5 -7 1 294.63 262.80 29.31 o 6 -7 1 104.53 105.77 26.46 o -6 -6 1 11.56 24.21 19.71 o -5 -6 1 363.34 404.07 36.34 o 0 -6 1 3751.92 4046.94 43.25 o 1 -6 1 62.55 47.55 7.66 o 2 -6 1 215.12 212.76 17.46 o 3 -6 1 2185.22 1924.69 47.43 o 4 -6 1 74.15 64.42 17.10 o 5 -6 1 771.10 739.22 40.56 o 6 -6 1 141.73 141.51 28.20 o -7 -5 1 87.60 66.47 25.32 o -6 -5 1 432.71 461.02 37.52 o -5 -5 1 161.31 204.23 29.03 o 0 -5 1 2279.67 2503.21 30.69 o 1 -5 1 129.32 134.04 11.18 o 2 -5 1 3471.03 3311.23 52.88 o 3 -5 1 251.71 263.82 21.01 o 4 -5 1 63.62 37.40 13.78 o 5 -5 1 508.56 496.61 34.24 o 6 -5 1 385.36 407.19 38.43 o -7 -4 1 37.28 49.92 22.79 o -6 -4 1 99.03 84.99 21.60 o -5 -4 1 696.01 826.74 45.18 o 0 -4 1 6321.70 6473.45 53.87 o 1 -4 1 1397.74 1443.45 27.53 o 2 -4 1 1617.11 1656.56 35.35 o 3 -4 1 2518.82 2506.45 53.59 o 4 -4 1 616.44 542.34 30.09 o 5 -4 1 659.84 729.74 40.25 o 6 -4 1 99.07 133.33 28.71 o 7 -4 1 44.76 60.23 28.55 o -7 -3 1 260.72 282.62 34.24 o -6 -3 1 448.19 492.77 37.68 o -5 -3 1 488.91 524.57 35.15 o 0 -3 1 4317.43 4808.67 43.29 o 1 -3 1 7693.17 7563.78 67.97 o 2 -3 1 2645.45 2594.68 43.21 o 3 -3 1 1390.98 1500.72 41.82 o 4 -3 1 218.66 227.92 21.92 o 5 -3 1 238.09 246.53 26.82 o 6 -3 1 210.12 214.89 27.65 o 7 -3 1 68.57 75.00 25.99 o -7 -2 1 2.52 28.36 20.97 o -6 -2 1 105.85 103.00 22.67 o -5 -2 1 468.08 554.50 34.32 o -4 -2 1 1154.65 1122.95 41.55 o -1 -2 1 9734.94 10055.17 196.51 o 0 -2 1 702.65 873.38 15.01 o 1 -2 1 4466.55 4302.90 45.66 o 2 -2 1 1379.40 1364.62 30.69 o 3 -2 1 1175.68 1160.00 33.85 o 4 -2 1 2505.20 2534.61 59.24 o 5 -2 1 241.16 331.52 31.99 o 6 -2 1 110.51 125.12 24.09 o 7 -2 1 270.75 280.85 36.97 o -7 -1 1 337.10 396.05 37.80 o -6 -1 1 74.60 74.25 20.02 o -5 -1 1 639.99 705.02 35.78 o -4 -1 1 1521.42 1756.60 48.89 o -2 -1 1 11422.92 12498.95 96.96 o -1 -1 1 1358.50 1262.87 187.42 o 1 -1 1 8001.48 8758.81 75.51 o 2 -1 1 1421.77 1546.65 32.27 o 3 -1 1 1275.47 1320.58 36.69 o 4 -1 1 247.25 259.16 22.35 o 5 -1 1 250.39 228.63 24.41 o 6 -1 1 432.05 498.03 41.31 o 7 -1 1 66.35 70.77 24.17 o -7 0 1 13.64 25.95 21.09 o -6 0 1 53.28 61.06 18.92 o -5 0 1 592.05 650.95 35.23 o -4 0 1 1752.90 2008.34 50.75 o -3 0 1 221.42 244.87 15.60 o -2 0 1 6.99 9.48 4.98 o -1 0 1 585.82 747.32 14.81 o 0 0 1 2394.15 2043.84 157.03 o 1 0 1 3270.19 3390.70 39.26 o 2 0 1 2038.08 1909.72 34.16 o 3 0 1 471.51 519.35 25.36 o 4 0 1 3306.12 3153.45 62.95 o 5 0 1 68.03 88.43 20.30 o 6 0 1 157.83 167.85 24.49 o 7 0 1 225.58 266.08 34.32 o -7 1 1 320.34 372.28 35.03 o -6 1 1 70.18 83.49 21.01 o -5 1 1 615.07 680.06 34.68 o -4 1 1 1485.44 1540.53 42.30 o -3 1 1 65.43 87.47 7.67 o -2 1 1 11599.21 12619.73 103.71 o -1 1 1 1758.89 1780.86 157.72 o 0 1 1 1705.17 1618.72 39.22 o 1 1 1 8777.10 9176.17 64.15 o 2 1 1 1561.66 1508.97 30.17 o 3 1 1 1319.65 1397.16 37.40 o 4 1 1 221.91 214.42 21.60 o 5 1 1 235.49 225.75 23.66 o 6 1 1 463.22 523.58 39.53 o 7 1 1 58.01 72.91 24.21 o -6 2 1 110.36 126.03 22.63 o -5 2 1 476.63 547.75 32.27 o -4 2 1 1281.15 1515.09 44.98 o -3 2 1 535.88 559.93 26.84 o -2 2 1 223.89 253.40 8.38 o -1 2 1 8881.58 9328.86 102.80 o 0 2 1 884.04 920.43 12.30 o 1 2 1 4232.69 4208.26 34.45 o 2 2 1 1448.47 1491.80 27.86 o 3 2 1 1273.07 1206.96 33.89 o 4 2 1 2577.62 2679.08 59.99 o 5 2 1 193.42 203.83 23.89 o 6 2 1 110.18 152.45 26.07 o 7 2 1 289.28 343.09 40.48 o -7 3 1 243.17 272.59 53.04 o -5 3 1 514.29 636.26 35.78 o -4 3 1 1242.09 1338.99 28.40 o -3 3 1 2279.17 2534.67 27.17 o -2 3 1 3349.31 3722.75 94.98 o -1 3 1 5929.60 6195.87 140.12 o 0 3 1 4499.55 4766.49 39.73 o 1 3 1 7668.04 7706.89 61.25 o 2 3 1 2461.16 2452.24 42.22 o 3 3 1 1357.19 1292.70 36.85 o 4 3 1 199.15 205.81 20.93 o 5 3 1 277.19 286.97 26.97 o 6 3 1 177.08 212.44 30.17 o -7 4 1 37.89 57.74 42.77 o -6 4 1 110.01 139.22 46.21 o -5 4 1 633.37 774.65 65.44 o -4 4 1 726.10 747.54 19.89 o -3 4 1 308.84 297.87 10.65 o -2 4 1 979.31 919.09 25.79 o -1 4 1 1724.39 1804.41 63.70 o 0 4 1 6157.72 6432.18 157.48 o 1 4 1 1415.46 1376.55 39.47 o 2 4 1 1484.78 1412.76 27.00 o 3 4 1 2555.12 2317.08 36.71 o 4 4 1 609.14 646.53 29.67 o 5 4 1 760.71 774.49 35.52 o 6 4 1 90.76 153.79 49.01 o 7 4 1 43.32 106.79 58.18 o -7 5 1 90.10 116.79 47.35 o -6 5 1 458.51 510.98 61.18 o -5 5 1 142.69 165.76 35.94 o -4 5 1 239.77 262.05 15.86 o -3 5 1 4041.45 3676.58 48.92 o -2 5 1 405.70 368.16 9.59 o -1 5 1 2919.07 2887.48 31.10 o 0 5 1 2045.15 2150.54 38.39 o 1 5 1 115.70 110.96 6.97 o 2 5 1 3675.76 3191.49 40.30 o 3 5 1 210.40 205.48 14.82 o 4 5 1 70.79 77.67 15.07 o 5 5 1 475.62 536.77 57.39 o 6 5 1 377.47 376.11 60.03 o -6 6 1 12.39 60.51 36.26 o -5 6 1 416.44 459.99 51.50 o -4 6 1 240.81 242.03 15.63 o -3 6 1 113.60 103.01 10.22 o -2 6 1 698.92 686.13 18.23 o -1 6 1 1239.54 1341.96 42.47 o 0 6 1 3870.84 4054.93 36.62 o 1 6 1 83.13 103.23 6.60 o 2 6 1 285.59 266.56 16.82 o 3 6 1 2164.57 1874.58 47.84 o 4 6 1 79.76 63.44 17.18 o 5 6 1 661.99 684.84 62.64 o 6 6 1 145.51 197.12 50.91 o -6 7 1 378.36 403.95 60.47 o -5 7 1 29.81 28.00 28.28 o -4 7 1 119.71 115.40 12.46 o -3 7 1 3128.49 2863.97 41.26 o -2 7 1 175.86 184.29 12.10 o -1 7 1 3132.31 3470.23 52.71 o 0 7 1 1538.82 1581.21 25.65 o 1 7 1 110.42 124.37 8.21 o 2 7 1 2164.56 2238.53 166.28 o 3 7 1 64.14 61.33 14.73 o 4 7 1 5.21 4.55 13.07 o 5 7 1 301.54 277.69 44.47 o 6 7 1 123.75 171.17 47.24 o -6 8 1 127.32 150.91 43.64 o -5 8 1 283.38 285.47 31.17 o -4 8 1 314.50 309.03 18.09 o -3 8 1 621.86 572.28 20.80 o -2 8 1 332.78 311.15 14.88 o -1 8 1 861.04 841.69 32.90 o 0 8 1 2170.64 2173.24 33.15 o 1 8 1 416.25 411.60 16.20 o 2 8 1 377.99 402.79 27.87 o 3 8 1 1129.93 987.73 45.73 o 4 8 1 181.61 175.53 23.45 o 5 8 1 440.44 409.32 33.82 o 6 8 1 82.08 108.10 44.98 o -6 9 1 258.04 339.34 55.53 o -5 9 1 247.48 269.26 31.34 o -4 9 1 418.76 401.05 20.63 o -3 9 1 1049.87 1018.21 30.12 o -2 9 1 618.54 669.53 22.27 o -1 9 1 799.43 820.54 22.37 o 0 9 1 1567.52 1680.18 56.12 o 1 9 1 832.56 880.35 36.12 o 2 9 1 1823.99 1797.02 50.99 o 3 9 1 196.89 185.77 22.98 o 4 9 1 169.17 179.08 29.31 o 5 9 1 166.90 177.01 27.09 o -5 10 1 157.71 194.02 29.78 o -4 10 1 253.06 248.57 24.10 o -3 10 1 60.85 68.21 10.98 o -2 10 1 116.03 101.07 13.39 o -1 10 1 875.38 818.61 22.24 o 0 10 1 787.31 804.80 35.60 o 1 10 1 721.73 765.54 37.23 o 2 10 1 359.97 365.73 29.38 o 3 10 1 507.34 489.22 34.70 o 4 10 1 557.46 536.32 37.98 o 5 10 1 140.47 126.01 25.90 o -5 11 1 107.70 99.37 29.07 o -4 11 1 202.75 231.23 31.21 o -3 11 1 119.55 118.65 14.91 o -2 11 1 1462.73 1340.45 91.74 o -1 11 1 203.14 197.30 24.07 o 0 11 1 115.41 122.71 20.29 o 1 11 1 762.80 837.01 54.44 o 2 11 1 93.17 106.19 22.20 o 3 11 1 386.35 380.18 33.55 o 4 11 1 53.55 68.01 24.88 o 5 11 1 91.56 93.10 25.07 o -4 12 1 186.05 185.85 30.31 o -3 12 1 15.77 25.14 20.44 o -2 12 1 18.90 25.14 18.96 o -1 12 1 413.94 478.86 35.20 o 0 12 1 87.61 122.73 22.78 o 1 12 1 354.30 372.67 31.06 o 2 12 1 390.90 394.53 34.77 o 3 12 1 38.26 53.86 22.68 o 4 12 1 390.86 442.75 42.92 o -4 13 1 242.80 299.41 37.58 o -3 13 1 5.72 0.61 20.07 o -2 13 1 540.08 619.22 41.59 o -1 13 1 86.53 109.59 23.86 o 0 13 1 52.88 74.17 21.98 o 1 13 1 765.61 842.22 46.73 o 2 13 1 123.33 138.93 27.84 o 3 13 1 172.99 195.80 31.03 o 4 13 1 15.53 9.03 21.86 o -3 14 1 30.17 21.88 24.05 o -2 14 1 5.95 3.11 20.82 o -1 14 1 377.50 408.53 38.50 o 0 14 1 73.49 97.42 25.67 o 1 14 1 156.91 168.07 28.48 o 2 14 1 56.51 85.71 26.36 o 3 14 1 28.81 49.77 25.47 o -2 15 1 416.95 484.27 43.87 o -1 15 1 83.21 119.57 26.64 o 0 15 1 108.99 127.57 27.47 o 1 15 1 219.14 258.43 42.95 o 2 15 1 108.34 135.54 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