#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/25/2232567.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_2232567_Fobs loop_ _publ_author_name 'Vr\'abel, Viktor' 'Siv\'y, J\'ulius' '\R,6S,7S,8S,8aS)-6-Ethyl-7,8-dihydroxy-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium iodide ; _journal_coeditor_code BQ2323 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3520 _journal_page_last o3521 _journal_volume 67 _journal_year 2011 _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 110.369 _cell_angle_gamma 90.000 _cell_length_a 8.1860 _cell_length_b 10.8298 _cell_length_c 8.1987 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7237 _[local]_cod_data_source_file bq2323Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EXP_543 IN P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.08 _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 0 -14 0 46.37 45.08 3.02 o 1 -14 0 8.04 7.54 2.14 o 2 -14 0 0.13 1.97 2.86 o 1 -13 0 25.21 24.87 1.64 o 2 -13 0 41.43 44.36 2.83 o 3 -13 0 20.62 18.59 2.34 o 0 -12 0 102.04 94.32 3.68 o 1 -12 0 60.40 60.24 2.17 o 2 -12 0 2.87 3.92 1.16 o 3 -12 0 37.23 39.47 2.44 o 4 -12 0 42.15 44.78 5.50 o 5 -12 0 43.41 43.17 3.50 o 1 -11 0 82.41 80.11 2.26 o 2 -11 0 171.88 183.44 3.25 o 3 -11 0 131.25 131.44 3.04 o 4 -11 0 3.94 2.47 1.17 o 5 -11 0 35.86 36.83 2.72 o 6 -11 0 35.51 40.31 3.46 o 0 -10 0 403.18 429.54 8.29 o 1 -10 0 325.92 322.11 3.94 o 2 -10 0 7.45 8.01 1.03 o 3 -10 0 81.16 76.49 1.94 o 4 -10 0 179.74 187.05 3.63 o 5 -10 0 61.41 56.67 3.05 o 6 -10 0 16.44 12.13 2.06 o 7 -10 0 18.40 18.98 3.61 o 1 -9 0 385.36 380.61 4.00 o 2 -9 0 621.25 630.15 5.05 o 3 -9 0 265.56 257.30 3.77 o 4 -9 0 102.47 93.54 2.26 o 5 -9 0 57.75 61.13 1.90 o 6 -9 0 70.81 73.48 3.39 o 7 -9 0 21.62 25.63 2.62 o 8 -9 0 15.74 8.98 3.09 o 0 -8 0 1253.72 1290.94 9.49 o 1 -8 0 762.53 764.38 5.17 o 2 -8 0 188.86 183.91 2.27 o 3 -8 0 355.20 358.67 3.34 o 4 -8 0 631.54 637.48 7.22 o 5 -8 0 248.46 253.31 4.51 o 6 -8 0 67.45 59.63 2.88 o 7 -8 0 0.25 -0.54 1.77 o 8 -8 0 4.28 2.77 2.64 o 1 -7 0 1337.09 1342.92 9.95 o 2 -7 0 1490.52 1468.47 5.82 o 3 -7 0 996.35 1016.60 5.34 o 4 -7 0 23.85 22.57 1.43 o 5 -7 0 10.50 10.38 0.92 o 6 -7 0 162.78 169.10 3.57 o 7 -7 0 188.43 179.09 4.79 o 8 -7 0 6.57 4.22 1.99 o 9 -7 0 21.56 27.89 3.12 o 0 -6 0 4576.92 4562.41 28.82 o 1 -6 0 844.85 818.17 4.48 o 2 -6 0 124.37 133.51 1.87 o 3 -6 0 328.84 324.40 2.72 o 4 -6 0 739.12 714.98 3.55 o 5 -6 0 525.16 514.85 5.04 o 6 -6 0 9.59 8.40 0.63 o 7 -6 0 41.54 46.86 3.29 o 8 -6 0 50.84 57.71 5.04 o 9 -6 0 71.07 67.36 4.27 o 1 -5 0 876.39 793.57 3.99 o 2 -5 0 3083.95 3099.46 9.22 o 3 -5 0 632.22 602.96 2.78 o 4 -5 0 24.30 23.55 0.72 o 5 -5 0 243.44 232.27 2.34 o 6 -5 0 435.37 446.14 3.39 o 7 -5 0 184.29 169.72 4.31 o 8 -5 0 24.13 18.72 2.05 o 9 -5 0 0.84 -0.61 2.18 o 0 -4 0 7158.97 6703.10 117.35 o 1 -4 0 2900.72 2980.89 22.98 o 2 -4 0 47.61 49.66 1.20 o 3 -4 0 1142.70 1118.13 3.56 o 4 -4 0 2474.77 2440.72 7.60 o 5 -4 0 657.43 646.56 3.98 o 6 -4 0 56.76 51.22 1.09 o 7 -4 0 54.60 60.45 1.46 o 8 -4 0 76.68 81.96 3.34 o 9 -4 0 26.32 27.60 2.39 o 10 -4 0 6.26 2.57 3.56 o 1 -3 0 2845.09 2857.87 31.13 o 2 -3 0 4605.19 4490.60 29.55 o 3 -3 0 2319.74 2370.20 8.27 o 4 -3 0 146.83 158.40 1.06 o 5 -3 0 389.13 401.21 1.92 o 6 -3 0 545.85 545.90 2.69 o 7 -3 0 404.14 400.80 3.23 o 8 -3 0 20.74 13.82 1.24 o 9 -3 0 25.98 34.74 2.66 o 10 -3 0 16.91 16.90 3.58 o 0 -2 0 1217.47 1309.83 8.06 o 1 -2 0 4187.72 4225.56 72.38 o 2 -2 0 1529.14 1571.25 6.99 o 3 -2 0 1276.00 1283.49 4.92 o 4 -2 0 2008.65 1937.55 6.79 o 5 -2 0 1176.87 1171.62 3.42 o 6 -2 0 176.73 165.03 1.61 o 7 -2 0 42.61 45.34 0.95 o 8 -2 0 151.58 166.77 2.45 o 9 -2 0 85.03 88.46 2.61 o 10 -2 0 8.36 5.08 2.54 o 2 -1 0 9149.54 9072.68 156.72 o 3 -1 0 5815.99 5938.08 48.58 o 4 -1 0 173.64 188.59 1.29 o 5 -1 0 484.09 487.30 2.33 o 6 -1 0 593.64 598.41 3.04 o 7 -1 0 252.95 245.03 2.30 o 8 -1 0 27.22 20.36 1.13 o 9 -1 0 13.10 13.14 1.40 o 10 -1 0 8.16 13.65 2.94 o 2 0 0 171.59 203.46 1.42 o 3 0 0 688.76 637.34 2.63 o 4 0 0 1640.25 1635.03 4.11 o 5 0 0 1742.99 1754.26 4.32 o 6 0 0 46.32 42.87 0.88 o 7 0 0 103.30 117.38 2.36 o 8 0 0 82.36 90.60 2.02 o 9 0 0 54.68 51.29 1.75 o 10 0 0 1.04 0.07 1.86 o 2 1 0 9094.45 9192.09 114.24 o 3 1 0 6025.69 6162.78 28.01 o 4 1 0 194.17 213.09 1.36 o 5 1 0 434.00 431.69 2.26 o 6 1 0 590.30 592.51 3.44 o 7 1 0 264.66 246.89 3.72 o 8 1 0 27.45 20.13 1.54 o 9 1 0 15.17 17.01 1.30 o 10 1 0 9.17 12.59 1.89 o 1 2 0 4142.75 4375.82 29.20 o 2 2 0 1588.60 1659.29 3.99 o 3 2 0 1382.30 1400.12 3.21 o 4 2 0 2036.16 2002.97 4.74 o 5 2 0 1180.71 1180.41 4.04 o 6 2 0 182.75 171.47 2.35 o 7 2 0 34.39 36.23 1.36 o 8 2 0 144.73 156.70 3.47 o 9 2 0 81.26 79.33 2.85 o 10 2 0 7.75 4.71 1.96 o 1 3 0 2939.85 2974.22 22.37 o 2 3 0 4623.37 4584.55 49.24 o 3 3 0 2201.73 2256.10 12.48 o 4 3 0 156.20 165.06 1.53 o 5 3 0 387.86 400.27 2.15 o 6 3 0 545.76 545.42 4.26 o 7 3 0 388.10 389.89 3.93 o 8 3 0 20.92 14.02 1.53 o 9 3 0 25.50 32.56 2.08 o 10 3 0 17.42 20.01 2.24 o 0 4 0 7446.26 7430.70 70.16 o 1 4 0 2959.86 3072.63 13.95 o 2 4 0 54.83 56.07 0.74 o 3 4 0 1090.34 1056.09 3.29 o 4 4 0 2512.07 2524.75 9.71 o 5 4 0 646.49 641.28 4.52 o 6 4 0 49.49 47.52 1.53 o 7 4 0 60.32 72.28 2.67 o 8 4 0 76.88 82.45 2.87 o 9 4 0 26.84 25.10 2.02 o 10 4 0 7.31 10.69 4.95 o 1 5 0 931.74 867.22 2.60 o 2 5 0 3058.30 3067.12 18.50 o 3 5 0 627.75 581.23 6.00 o 4 5 0 26.00 25.73 0.64 o 5 5 0 240.83 240.83 3.33 o 6 5 0 435.65 449.89 5.45 o 7 5 0 200.29 184.61 3.90 o 8 5 0 25.19 20.99 1.87 o 9 5 0 0.77 -0.21 1.87 o 0 6 0 4143.11 4105.73 22.73 o 1 6 0 845.85 806.54 2.40 o 2 6 0 119.05 124.55 1.22 o 3 6 0 349.45 346.37 2.43 o 4 6 0 750.80 738.92 3.74 o 5 6 0 523.90 513.99 5.00 o 6 6 0 15.07 13.33 1.50 o 7 6 0 40.53 47.08 2.38 o 8 6 0 50.97 58.63 2.68 o 9 6 0 71.26 68.81 4.39 o 1 7 0 1354.13 1379.85 4.47 o 2 7 0 1441.88 1431.46 4.32 o 3 7 0 952.10 977.25 3.05 o 4 7 0 24.56 21.75 0.79 o 5 7 0 19.29 19.19 1.60 o 6 7 0 166.54 169.77 3.85 o 7 7 0 181.82 176.79 4.18 o 8 7 0 7.47 5.05 1.77 o 0 8 0 1357.88 1397.39 6.35 o 1 8 0 748.68 748.24 2.89 o 2 8 0 186.71 179.63 1.90 o 3 8 0 378.02 385.78 2.11 o 4 8 0 620.11 616.82 4.04 o 5 8 0 240.18 246.86 4.41 o 6 8 0 68.56 58.26 2.55 o 7 8 0 0.97 2.29 1.54 o 8 8 0 7.07 6.30 2.83 o 1 9 0 379.63 372.86 2.27 o 2 9 0 618.77 612.60 5.08 o 3 9 0 296.22 283.52 2.29 o 4 9 0 102.17 77.49 2.32 o 5 9 0 56.97 66.08 2.63 o 6 9 0 71.09 75.53 2.95 o 7 9 0 15.60 18.04 1.97 o 0 10 0 406.95 422.15 3.78 o 1 10 0 338.98 331.84 2.06 o 2 10 0 9.33 9.96 0.37 o 3 10 0 71.06 65.24 1.05 o 4 10 0 163.37 165.64 3.82 o 5 10 0 63.12 57.18 2.62 o 6 10 0 16.93 13.00 1.74 o 1 11 0 83.02 85.04 1.31 o 2 11 0 174.69 179.02 3.79 o 3 11 0 132.24 129.12 3.37 o 4 11 0 4.33 4.46 1.47 o 5 11 0 37.77 43.25 2.49 o 6 11 0 33.78 37.58 5.51 o 0 12 0 99.46 90.50 2.45 o 1 12 0 62.66 62.80 1.81 o 2 12 0 2.24 1.30 0.98 o 3 12 0 40.90 43.68 2.28 o 4 12 0 48.49 51.32 2.61 o 5 12 0 42.56 37.13 3.82 o 1 13 0 24.63 26.82 1.42 o 2 13 0 40.94 41.58 2.99 o 3 13 0 19.65 16.00 1.86 o 4 13 0 12.58 10.01 2.90 o 0 14 0 43.65 52.08 3.40 o 1 14 0 6.68 6.50 2.74 o 2 14 0 0.23 1.62 2.99 o 3 14 0 24.48 25.73 3.19 o -3 -14 1 14.46 14.04 3.05 o -2 -14 1 4.32 3.30 2.51 o -1 -14 1 58.76 57.58 3.90 o 0 -14 1 28.48 28.49 4.89 o 1 -14 1 21.59 14.85 4.54 o -4 -13 1 28.14 26.73 2.64 o -3 -13 1 61.04 65.75 3.31 o -2 -13 1 79.35 81.98 3.21 o -1 -13 1 20.04 20.69 2.03 o 0 -13 1 2.12 1.87 1.75 o 1 -13 1 45.63 42.58 2.82 o 2 -13 1 48.56 55.61 3.35 o -5 -12 1 39.11 33.33 5.30 o -4 -12 1 75.74 78.29 3.30 o -3 -12 1 13.68 13.34 1.86 o -2 -12 1 10.79 7.96 1.45 o -1 -12 1 115.40 119.85 4.58 o 0 -12 1 167.96 171.18 3.38 o 1 -12 1 31.02 30.60 1.66 o 2 -12 1 17.43 17.30 1.44 o 3 -12 1 45.80 47.46 2.04 o 4 -12 1 55.84 54.92 3.40 o -7 -11 1 7.80 7.70 3.77 o -6 -11 1 39.16 38.06 3.41 o -5 -11 1 8.07 10.18 1.63 o -4 -11 1 13.17 11.38 1.62 o -3 -11 1 128.15 117.28 3.75 o -2 -11 1 186.49 191.86 4.14 o -1 -11 1 108.54 107.03 2.58 o 0 -11 1 1.07 0.49 1.03 o 1 -11 1 148.27 149.90 2.95 o 2 -11 1 230.92 226.74 3.89 o 3 -11 1 69.02 62.73 1.90 o 4 -11 1 12.63 11.50 1.54 o 5 -11 1 12.61 14.98 2.16 o -7 -10 1 7.60 4.39 2.49 o -6 -10 1 39.55 36.00 2.57 o -5 -10 1 105.52 104.07 2.75 o -4 -10 1 250.21 253.55 4.93 o -3 -10 1 101.04 111.87 3.45 o -2 -10 1 19.70 20.28 1.73 o -1 -10 1 329.08 321.36 4.42 o 0 -10 1 314.92 309.88 3.87 o 1 -10 1 153.95 146.76 2.74 o 2 -10 1 9.42 7.54 0.86 o 3 -10 1 111.25 119.52 2.33 o 4 -10 1 170.98 168.86 2.71 o 5 -10 1 78.74 77.54 3.58 o 6 -10 1 2.68 0.84 2.14 o -8 -9 1 22.53 18.81 2.83 o -7 -9 1 97.62 93.98 3.82 o -6 -9 1 58.12 63.55 2.01 o -5 -9 1 44.77 50.54 1.85 o -4 -9 1 56.19 53.42 1.85 o -3 -9 1 691.46 692.53 7.47 o -2 -9 1 308.90 317.98 4.56 o -1 -9 1 162.17 156.95 2.94 o 0 -9 1 67.42 69.34 1.86 o 1 -9 1 420.62 435.59 4.20 o 2 -9 1 560.35 570.87 4.96 o 3 -9 1 79.31 75.28 1.77 o 4 -9 1 3.96 4.40 0.79 o 5 -9 1 48.58 51.86 2.88 o 6 -9 1 106.34 111.75 4.82 o 7 -9 1 58.46 57.33 3.96 o -9 -8 1 22.31 21.07 3.28 o -8 -8 1 81.38 87.01 3.77 o -7 -8 1 56.82 62.52 3.02 o -6 -8 1 19.06 15.21 1.08 o -5 -8 1 276.50 277.36 6.44 o -4 -8 1 131.72 126.36 2.28 o -3 -8 1 57.09 57.98 1.61 o -2 -8 1 40.34 41.44 1.29 o -1 -8 1 680.43 675.93 4.93 o 0 -8 1 1211.00 1208.15 6.52 o 1 -8 1 248.70 256.06 2.63 o 2 -8 1 117.33 120.35 1.86 o 3 -8 1 455.63 459.88 3.72 o 4 -8 1 479.88 481.04 4.51 o 5 -8 1 86.82 80.33 3.70 o 6 -8 1 6.48 6.20 1.63 o 7 -8 1 24.55 31.40 2.64 o -9 -7 1 8.22 5.66 2.82 o -8 -7 1 35.57 25.46 4.81 o -7 -7 1 50.84 49.53 2.34 o -6 -7 1 220.11 240.58 3.04 o -5 -7 1 107.94 111.27 2.09 o -4 -7 1 67.94 61.69 1.57 o -3 -7 1 530.29 539.06 5.14 o -2 -7 1 2077.55 2057.35 7.79 o -1 -7 1 88.10 84.20 2.40 o 0 -7 1 302.18 323.56 3.15 o 1 -7 1 968.18 984.12 4.90 o 2 -7 1 787.76 771.46 5.73 o 3 -7 1 733.20 737.19 4.31 o 4 -7 1 94.15 94.05 2.60 o 5 -7 1 344.46 351.62 4.84 o 6 -7 1 289.30 294.89 7.71 o 7 -7 1 31.53 31.75 2.51 o 8 -7 1 15.18 12.97 2.28 o -9 -6 1 21.71 23.19 2.22 o -8 -6 1 59.92 66.37 3.58 o -7 -6 1 4.87 1.47 1.21 o -6 -6 1 169.33 146.75 2.78 o -5 -6 1 862.95 861.04 5.83 o -4 -6 1 1553.25 1545.61 6.78 o -3 -6 1 342.53 340.82 3.02 o -2 -6 1 195.27 199.89 1.56 o -1 -6 1 1347.36 1383.71 4.32 o 0 -6 1 3232.24 3326.28 12.94 o 1 -6 1 1849.79 1927.62 11.49 o 2 -6 1 216.42 213.75 2.20 o 3 -6 1 926.93 937.84 4.43 o 4 -6 1 596.67 616.11 7.16 o 5 -6 1 345.52 338.08 2.07 o 6 -6 1 31.84 27.09 2.21 o 7 -6 1 30.61 43.01 2.70 o 8 -6 1 33.31 33.78 2.60 o -10 -5 1 11.69 13.70 3.22 o -9 -5 1 4.18 4.15 1.93 o -8 -5 1 44.59 38.28 2.09 o -7 -5 1 445.35 438.23 3.32 o -6 -5 1 266.08 267.82 2.11 o -5 -5 1 94.60 100.01 0.96 o -4 -5 1 670.64 646.98 16.97 o -3 -5 1 2525.18 2492.31 26.20 o -2 -5 1 3502.48 3489.11 19.71 o -1 -5 1 1766.37 1838.28 4.86 o 0 -5 1 560.54 584.71 2.89 o 1 -5 1 1599.68 1567.46 5.12 o 2 -5 1 2156.08 2146.06 7.20 o 3 -5 1 1199.45 1215.15 12.33 o 4 -5 1 43.67 46.01 0.77 o 5 -5 1 191.60 191.73 1.60 o 6 -5 1 139.17 141.21 1.84 o 7 -5 1 137.89 133.49 4.15 o 8 -5 1 2.52 1.47 1.89 o 9 -5 1 17.66 23.08 2.67 o -10 -4 1 9.40 8.25 2.97 o -9 -4 1 81.53 84.64 3.46 o -8 -4 1 61.23 70.34 1.90 o -7 -4 1 29.84 37.32 1.03 o -6 -4 1 229.93 206.85 1.89 o -5 -4 1 1036.43 1040.35 4.90 o -4 -4 1 1384.67 1317.85 7.95 o -3 -4 1 476.68 449.77 2.10 o -2 -4 1 856.99 902.79 5.32 o -1 -4 1 2816.74 2830.90 9.27 o 0 -4 1 4936.79 4835.68 39.59 o 1 -4 1 2499.20 2546.87 17.50 o 2 -4 1 29.46 37.24 0.86 o 3 -4 1 826.63 812.12 5.09 o 4 -4 1 1069.04 1059.98 3.05 o 5 -4 1 597.04 564.46 2.96 o 6 -4 1 112.80 101.04 1.52 o 7 -4 1 77.77 84.22 2.11 o 8 -4 1 73.33 84.05 3.58 o 9 -4 1 75.27 73.31 3.58 o -10 -3 1 9.53 12.33 2.39 o -9 -3 1 3.31 3.22 1.69 o -8 -3 1 91.99 77.05 1.95 o -7 -3 1 258.21 254.02 2.08 o -6 -3 1 658.25 662.55 2.71 o -5 -3 1 59.06 59.92 0.72 o -4 -3 1 179.58 182.32 1.73 o -3 -3 1 4291.74 4300.08 29.07 o -2 -3 1 5124.66 4906.72 111.07 o -1 -3 1 4163.08 4116.51 57.39 o 0 -3 1 411.64 433.47 1.57 o 1 -3 1 1966.88 1978.20 9.21 o 2 -3 1 4633.41 4451.21 16.93 o 3 -3 1 1509.27 1499.81 5.11 o 4 -3 1 79.25 89.01 0.97 o 5 -3 1 398.53 391.14 2.16 o 6 -3 1 571.47 573.86 4.12 o 7 -3 1 94.04 82.40 1.70 o 8 -3 1 21.86 17.90 1.37 o 9 -3 1 0.79 -0.03 3.68 o -10 -2 1 41.53 34.76 2.64 o -9 -2 1 49.77 51.11 1.96 o -8 -2 1 171.89 175.57 2.24 o -7 -2 1 69.28 68.47 1.37 o -6 -2 1 292.72 293.30 1.98 o -5 -2 1 1475.86 1476.37 3.93 o -4 -2 1 3854.42 3957.64 12.20 o -3 -2 1 616.08 607.35 2.48 o -2 -2 1 589.73 632.93 2.36 o -1 -2 1 11320.82 9382.72 196.07 o 0 -2 1 14946.39 13812.71 957.12 o 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