#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211012.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_2211012_Fobs loop_ _publ_author_name 'Decken, Andreas' 'Burford, Richard J.' 'Beach, Daniel G.' 'Westcott, Stephen A.' _publ_section_title ; 7-Hydroxy-1-methoxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridinium chloride monohydrate ; _journal_coeditor_code GK2029 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5263 _journal_page_last o5264 _journal_volume 62 _journal_year 2006 _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 94.959 _cell_angle_gamma 90.000 _cell_length_a 4.1838 _cell_length_b 17.6084 _cell_length_c 15.1805 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file gk2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SW in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.11 _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 1577.15 1694.35 21.59 o 4 0 0 270.47 282.87 6.04 o 1 1 0 1358.86 1311.38 12.02 o 2 1 0 1.21 13.89 1.34 o 3 1 0 132.32 109.93 1.43 o 4 1 0 101.01 106.49 1.69 o 0 2 0 4673.16 5020.74 256.74 o 1 2 0 1406.19 1316.17 12.24 o 2 2 0 3057.05 3300.22 32.31 o 3 2 0 476.46 472.70 5.12 o 4 2 0 213.89 214.81 2.79 o 1 3 0 13481.70 16335.06 165.10 o 2 3 0 1.23 1.43 0.28 o 3 3 0 590.57 578.87 7.14 o 4 3 0 43.89 37.96 1.13 o 5 3 0 43.91 46.46 2.26 o 0 4 0 263.78 251.59 6.47 o 1 4 0 3936.84 4217.53 40.03 o 2 4 0 1852.35 2083.24 16.79 o 3 4 0 13.12 15.06 0.56 o 4 4 0 96.69 92.03 1.64 o 5 4 0 106.59 107.14 2.77 o 1 5 0 476.40 487.66 4.64 o 2 5 0 363.51 336.75 3.17 o 3 5 0 745.58 808.62 7.73 o 4 5 0 9.77 11.72 0.71 o 5 5 0 11.18 10.91 1.07 o 0 6 0 2880.59 2647.68 45.02 o 1 6 0 856.57 993.96 9.32 o 2 6 0 211.29 233.93 2.52 o 3 6 0 318.45 319.59 4.16 o 4 6 0 199.40 194.25 2.71 o 5 6 0 79.12 82.49 3.71 o 1 7 0 52.94 58.74 0.80 o 2 7 0 415.73 432.92 4.32 o 3 7 0 1256.50 1271.88 13.02 o 4 7 0 139.22 136.71 2.15 o 5 7 0 79.53 88.69 3.02 o 0 8 0 29.25 27.91 1.85 o 1 8 0 611.01 654.02 7.02 o 2 8 0 7.33 5.35 0.35 o 3 8 0 449.61 449.18 5.03 o 4 8 0 25.41 21.55 1.02 o 5 8 0 0.01 0.00 1.37 o 1 9 0 3732.56 3911.57 57.32 o 2 9 0 972.62 1005.11 10.74 o 3 9 0 398.85 392.34 4.49 o 4 9 0 147.41 152.44 3.18 o 0 10 0 207.46 181.80 3.88 o 1 10 0 511.49 544.30 7.07 o 2 10 0 116.15 115.17 3.20 o 3 10 0 391.14 396.21 6.53 o 4 10 0 557.07 554.55 10.75 o 1 11 0 1234.56 1189.44 17.13 o 2 11 0 152.13 150.54 2.91 o 3 11 0 1.81 1.35 1.15 o 4 11 0 35.91 37.15 2.26 o 0 12 0 3556.29 3749.73 63.89 o 1 12 0 86.26 85.53 1.97 o 2 12 0 1108.15 1074.65 15.71 o 3 12 0 0.12 0.76 0.98 o 4 12 0 102.84 106.29 4.81 o 1 13 0 0.30 0.35 0.48 o 2 13 0 112.01 107.42 2.92 o 3 13 0 388.45 365.81 7.51 o 4 13 0 9.42 9.37 1.88 o 0 14 0 23.38 21.25 1.39 o 1 14 0 214.00 196.71 5.16 o 2 14 0 233.05 245.82 5.43 o 3 14 0 72.89 60.98 2.21 o 4 14 0 11.25 15.02 2.16 o 1 15 0 487.32 477.51 8.75 o 2 15 0 26.73 21.15 1.38 o 3 15 0 85.55 87.49 2.82 o 0 16 0 10.80 11.49 1.59 o 1 16 0 213.34 187.13 3.73 o 2 16 0 0.48 0.64 0.74 o 3 16 0 78.59 75.86 2.68 o 1 17 0 38.29 29.68 1.35 o 2 17 0 60.95 49.41 2.09 o 3 17 0 1.67 0.41 1.09 o 0 18 0 102.65 86.93 4.05 o 1 18 0 188.06 163.47 3.54 o 2 18 0 8.71 10.75 2.28 o 3 18 0 102.32 100.44 3.29 o 1 19 0 169.32 162.28 4.39 o 2 19 0 21.95 23.54 1.68 o 0 20 0 170.02 156.09 6.18 o 1 20 0 39.47 36.58 2.10 o 2 20 0 110.59 120.89 3.79 o 1 21 0 49.19 51.16 2.71 o 2 21 0 27.22 29.76 2.94 o 0 22 0 447.38 439.58 13.60 o 1 22 0 3.95 2.79 1.64 o -5 0 1 0.99 0.24 1.28 o -3 0 1 100.39 101.10 1.89 o -1 0 1 2276.97 2441.47 33.07 o 1 0 1 2288.96 2475.18 31.25 o 3 0 1 1644.63 1685.21 26.98 o -5 1 1 4.22 2.82 1.02 o -4 1 1 578.16 570.79 6.96 o -3 1 1 5.69 5.08 0.39 o -2 1 1 4224.64 4181.50 34.88 o -1 1 1 13141.59 15322.59 592.53 o 0 1 1 1068.65 1112.72 13.57 o 1 1 1 2983.81 3059.03 27.66 o 2 1 1 107.95 110.84 1.30 o 3 1 1 1.06 3.10 1.35 o 4 1 1 2.50 1.68 0.46 o -5 2 1 253.67 266.30 4.57 o -4 2 1 26.12 25.77 1.21 o -3 2 1 248.26 250.44 2.94 o -2 2 1 195.40 184.22 1.94 o -1 2 1 545.75 492.87 6.86 o 0 2 1 1.32 0.03 0.15 o 1 2 1 3214.17 3549.16 35.33 o 2 2 1 96.82 82.13 1.05 o 3 2 1 38.94 47.18 0.93 o 4 2 1 10.38 9.95 0.60 o -5 3 1 5.43 3.64 0.78 o -4 3 1 16.98 15.65 0.82 o -3 3 1 12.02 8.67 1.04 o -2 3 1 243.52 233.09 2.91 o -1 3 1 517.26 537.76 7.50 o 0 3 1 219.39 280.19 3.63 o 1 3 1 10071.16 11439.06 103.72 o 2 3 1 489.53 520.36 5.69 o 3 3 1 703.02 715.97 10.75 o 4 3 1 0.67 0.30 0.42 o 5 3 1 89.94 93.14 2.93 o -5 4 1 32.99 35.77 1.16 o -4 4 1 202.10 190.20 2.64 o -3 4 1 214.22 207.64 2.36 o -2 4 1 932.33 961.34 8.39 o -1 4 1 8086.27 9340.88 91.29 o 0 4 1 1446.09 1727.65 19.81 o 1 4 1 421.21 398.26 3.93 o 2 4 1 662.93 762.69 8.95 o 3 4 1 23.74 23.30 0.67 o 4 4 1 270.30 276.17 3.95 o 5 4 1 117.20 109.48 3.28 o -5 5 1 104.35 108.84 2.02 o -4 5 1 20.01 20.08 0.83 o -3 5 1 82.74 88.96 1.38 o -2 5 1 2509.40 2663.05 22.73 o -1 5 1 2551.26 2548.20 25.90 o 0 5 1 150.83 129.73 2.76 o 1 5 1 486.55 440.84 5.19 o 2 5 1 76.30 87.35 1.41 o 3 5 1 1647.91 1651.17 15.16 o 4 5 1 45.03 44.89 1.50 o 5 5 1 0.88 0.95 1.07 o -5 6 1 9.34 8.88 0.83 o -4 6 1 22.85 20.33 0.83 o -3 6 1 147.18 145.71 1.98 o -2 6 1 110.38 111.66 1.24 o -1 6 1 11.88 12.63 0.48 o 0 6 1 58.27 56.61 1.21 o 1 6 1 9.69 7.96 0.41 o 2 6 1 7513.37 8354.26 75.64 o 3 6 1 206.72 196.64 2.54 o 4 6 1 286.44 291.16 4.91 o 5 6 1 8.81 5.46 1.18 o -5 7 1 13.37 16.52 1.20 o -4 7 1 12.47 11.73 0.72 o -3 7 1 451.96 427.86 4.79 o -2 7 1 384.42 436.81 7.75 o -1 7 1 875.69 852.35 11.95 o 0 7 1 74.32 94.30 2.52 o 1 7 1 43.70 27.91 0.75 o 2 7 1 10.88 12.10 0.86 o 3 7 1 36.00 37.95 1.88 o 4 7 1 20.94 21.42 1.22 o 5 7 1 192.38 215.58 7.42 o -5 8 1 50.57 50.91 4.13 o -4 8 1 0.02 0.40 0.48 o -3 8 1 235.12 240.25 2.97 o -2 8 1 890.92 930.92 9.70 o -1 8 1 2389.64 2521.74 26.11 o 0 8 1 6401.03 6670.80 102.14 o 1 8 1 1501.39 1495.34 18.25 o 2 8 1 13.76 8.62 0.63 o 3 8 1 0.14 0.98 0.78 o 4 8 1 272.85 278.64 4.82 o -4 9 1 0.61 0.36 0.58 o -3 9 1 3.83 3.29 0.48 o -2 9 1 474.13 441.39 4.84 o -1 9 1 54.99 49.81 0.79 o 0 9 1 106.50 166.68 5.72 o 1 9 1 28.97 43.92 1.02 o 2 9 1 792.47 797.12 11.71 o 3 9 1 278.50 280.36 4.68 o 4 9 1 0.69 0.64 0.72 o -4 10 1 6.75 7.10 0.90 o -3 10 1 540.76 523.72 6.64 o -2 10 1 458.99 421.12 5.40 o -1 10 1 242.95 248.65 6.11 o 0 10 1 3.56 1.77 0.86 o 1 10 1 0.20 1.52 0.52 o 2 10 1 205.64 195.03 3.49 o 3 10 1 36.39 33.84 1.26 o 4 10 1 18.69 16.86 1.57 o -4 11 1 318.12 323.82 6.98 o -3 11 1 53.05 56.02 1.50 o -2 11 1 419.75 402.66 5.24 o -1 11 1 65.18 80.65 2.20 o 0 11 1 189.41 171.37 3.94 o 1 11 1 102.29 119.05 2.41 o 2 11 1 2.89 4.88 1.04 o 3 11 1 53.36 47.40 4.36 o 4 11 1 318.40 308.52 9.80 o -4 12 1 12.40 11.68 1.88 o -3 12 1 199.89 201.84 4.56 o -2 12 1 510.57 493.42 12.50 o -1 12 1 708.39 678.19 10.19 o 0 12 1 313.89 312.05 4.43 o 1 12 1 111.58 94.00 2.11 o 2 12 1 20.45 29.97 1.22 o 3 12 1 0.06 0.92 0.68 o 4 12 1 1.37 0.31 1.37 o -4 13 1 124.17 134.14 5.59 o -3 13 1 38.14 36.16 1.64 o -2 13 1 144.69 145.32 3.57 o -1 13 1 350.71 360.34 5.90 o 0 13 1 334.76 339.70 5.03 o 1 13 1 188.15 190.26 3.55 o 2 13 1 479.50 425.22 6.91 o 3 13 1 4.98 5.96 0.92 o 4 13 1 14.06 10.88 1.95 o -4 14 1 5.94 3.06 1.56 o -3 14 1 49.14 50.95 2.33 o -2 14 1 7.33 7.92 0.96 o -1 14 1 15.37 17.24 0.79 o 0 14 1 713.50 648.91 8.59 o 1 14 1 125.73 119.83 4.22 o 2 14 1 394.78 380.46 7.76 o 3 14 1 0.89 0.49 0.72 o 4 14 1 96.26 111.92 5.32 o -3 15 1 58.62 56.97 2.17 o -2 15 1 19.95 20.81 1.36 o -1 15 1 51.62 51.27 1.63 o 0 15 1 789.50 731.95 11.15 o 1 15 1 255.41 265.46 4.76 o 2 15 1 177.45 146.27 4.09 o 3 15 1 169.46 181.89 4.53 o -3 16 1 5.62 4.23 0.97 o -2 16 1 243.32 231.98 5.36 o -1 16 1 28.64 29.23 1.32 o 0 16 1 19.40 23.24 1.44 o 1 16 1 88.62 72.14 2.01 o 2 16 1 176.41 152.25 4.01 o 3 16 1 69.15 64.73 2.45 o -3 17 1 11.09 12.24 1.10 o -2 17 1 0.21 0.00 0.70 o -1 17 1 19.79 22.22 1.21 o 0 17 1 271.65 248.66 5.72 o 1 17 1 655.75 640.36 11.51 o 2 17 1 28.83 32.12 1.79 o 3 17 1 335.06 347.92 7.64 o -3 18 1 0.15 0.00 0.72 o -2 18 1 56.25 54.69 2.28 o -1 18 1 32.69 31.72 1.44 o 0 18 1 91.11 88.82 2.93 o 1 18 1 44.29 36.02 1.53 o 2 18 1 66.07 73.56 4.01 o 3 18 1 4.59 2.47 1.03 o -2 19 1 16.78 13.66 1.37 o -1 19 1 235.62 223.10 5.46 o 0 19 1 9.79 8.32 1.13 o 1 19 1 173.31 165.34 4.46 o 2 19 1 9.41 10.93 1.30 o -2 20 1 29.06 30.65 1.91 o -1 20 1 66.77 73.93 2.79 o 0 20 1 11.02 13.86 1.42 o 1 20 1 118.66 110.59 3.53 o 2 20 1 63.17 64.99 2.66 o -2 21 1 60.75 61.08 3.95 o -1 21 1 3.88 3.93 1.08 o 0 21 1 137.87 137.40 4.12 o 1 21 1 33.14 36.51 2.05 o 2 21 1 7.35 6.71 1.95 o -1 22 1 1.33 0.00 1.27 o 0 22 1 1.23 1.51 1.05 o 1 22 1 0.29 0.00 1.37 o -4 0 2 4.34 5.88 0.90 o -2 0 2 463.56 494.15 8.39 o 0 0 2 89.95 82.94 1.60 o 2 0 2 163.05 167.03 4.51 o 4 0 2 856.69 846.09 21.40 o -5 1 2 55.23 57.56 1.81 o -4 1 2 411.74 410.40 5.25 o -3 1 2 17.01 19.27 0.52 o -2 1 2 424.64 451.24 6.26 o -1 1 2 239.31 216.70 2.55 o 0 1 2 4111.73 4335.36 100.80 o 1 1 2 1049.07 994.93 10.56 o 2 1 2 96.98 98.77 1.50 o 3 1 2 2.19 0.94 0.49 o 4 1 2 14.72 12.68 1.30 o 5 1 2 26.21 27.11 2.07 o -5 2 2 8.09 7.06 0.83 o -4 2 2 113.70 113.30 1.79 o -3 2 2 118.36 116.02 1.59 o -2 2 2 25.23 22.58 0.64 o -1 2 2 310.14 337.16 3.66 o 0 2 2 1536.76 1616.88 19.43 o 1 2 2 7379.92 8168.10 124.91 o 2 2 2 1962.28 1951.03 22.89 o 3 2 2 648.48 626.42 8.94 o 4 2 2 0.17 0.00 0.43 o 5 2 2 71.78 68.58 4.73 o -5 3 2 43.87 44.25 1.28 o -4 3 2 111.08 111.78 1.78 o -3 3 2 0.71 2.03 0.39 o -2 3 2 309.99 283.84 3.94 o -1 3 2 2.31 6.42 0.34 o 0 3 2 16.38 9.30 0.37 o 1 3 2 79.30 82.86 1.22 o 2 3 2 110.66 88.91 7.50 o 3 3 2 524.79 535.66 7.76 o 4 3 2 161.25 155.15 3.05 o 5 3 2 48.06 44.58 3.69 o -5 4 2 43.15 49.39 1.36 o -4 4 2 13.88 12.26 0.72 o -3 4 2 1421.90 1382.09 12.46 o -2 4 2 853.78 928.58 9.40 o -1 4 2 2957.80 3091.74 36.26 o 0 4 2 721.74 706.28 10.02 o 1 4 2 839.42 837.37 9.03 o 2 4 2 226.77 236.63 3.24 o 3 4 2 149.61 158.09 2.43 o 4 4 2 12.49 12.29 0.98 o 5 4 2 15.24 15.14 2.13 o -5 5 2 43.37 45.79 1.21 o -4 5 2 73.88 76.83 1.49 o -3 5 2 55.28 55.50 1.24 o -2 5 2 1598.45 1632.00 14.04 o -1 5 2 532.66 534.91 6.58 o 0 5 2 5249.06 5672.96 60.68 o 1 5 2 6072.64 6399.51 79.91 o 2 5 2 2294.65 2257.49 26.72 o 3 5 2 15.54 14.68 0.72 o 4 5 2 81.87 83.99 1.73 o 5 5 2 0.22 0.00 0.90 o -5 6 2 183.71 191.81 2.66 o -4 6 2 64.86 65.85 1.38 o -3 6 2 113.44 102.14 1.52 o -2 6 2 312.01 341.10 3.43 o -1 6 2 958.23 941.24 16.95 o 0 6 2 215.55 214.81 3.20 o 1 6 2 2152.62 2198.80 26.50 o 2 6 2 387.44 395.39 5.18 o 3 6 2 43.09 43.35 1.69 o 4 6 2 33.14 36.81 1.46 o 5 6 2 16.39 20.15 1.87 o -5 7 2 1.32 0.00 0.58 o -4 7 2 108.40 114.23 1.91 o -3 7 2 41.72 40.28 0.91 o -2 7 2 1844.05 1858.36 15.58 o -1 7 2 1114.03 1184.05 12.44 o 0 7 2 1365.35 1382.55 14.44 o 1 7 2 2566.67 2928.79 35.21 o 2 7 2 814.70 813.10 10.07 o 3 7 2 1.59 0.82 0.50 o 4 7 2 357.68 352.42 6.19 o 5 7 2 0.00 0.26 1.39 o -5 8 2 56.02 66.00 2.04 o -4 8 2 0.63 0.50 0.47 o -3 8 2 649.03 626.62 10.85 o -2 8 2 76.62 80.13 1.14 o -1 8 2 411.40 330.79 6.42 o 0 8 2 1249.45 1367.74 20.03 o 1 8 2 19.81 11.70 0.57 o 2 8 2 2.78 0.46 0.52 o 3 8 2 633.07 662.26 9.79 o 4 8 2 29.05 27.94 1.26 o -4 9 2 236.68 235.40 6.12 o -3 9 2 28.03 24.20 0.75 o -2 9 2 0.14 0.33 0.29 o -1 9 2 36.96 32.13 0.63 o 0 9 2 461.19 459.41 5.58 o 1 9 2 34.19 39.57 1.21 o 2 9 2 123.43 120.71 3.07 o 3 9 2 389.34 400.53 10.89 o 4 9 2 55.52 46.20 1.58 o -4 10 2 7.08 8.16 0.91 o -3 10 2 0.57 0.69 0.44 o -2 10 2 411.12 388.47 5.70 o -1 10 2 0.03 0.50 0.25 o 0 10 2 434.91 465.13 5.35 o 1 10 2 295.83 289.42 5.27 o 2 10 2 165.33 157.15 3.00 o 3 10 2 618.78 590.08 8.94 o 4 10 2 0.60 0.84 0.92 o -4 11 2 13.72 18.41 1.55 o -3 11 2 24.26 22.73 1.00 o -2 11 2 80.80 77.56 1.68 o -1 11 2 17.74 13.91 0.55 o 0 11 2 34.35 37.18 0.81 o 1 11 2 23.84 30.66 1.16 o 2 11 2 256.17 228.41 4.88 o 3 11 2 50.28 50.43 2.49 o 4 11 2 0.00 0.25 0.99 o -4 12 2 0.00 0.00 0.83 o -3 12 2 85.60 75.78 1.81 o -2 12 2 13.35 13.00 1.02 o -1 12 2 328.52 345.34 12.11 o 0 12 2 0.36 0.08 0.36 o 1 12 2 15.95 15.87 0.89 o 2 12 2 9.47 8.08 0.80 o 3 12 2 270.27 241.13 5.39 o 4 12 2 179.70 205.11 7.54 o -4 13 2 110.12 125.91 3.64 o -3 13 2 0.00 0.10 0.66 o -2 13 2 680.66 660.54 14.90 o -1 13 2 31.02 23.40 0.85 o 0 13 2 4.72 8.12 1.27 o 1 13 2 541.94 473.23 22.01 o 2 13 2 11.74 11.53 0.90 o 3 13 2 93.15 83.62 2.66 o 4 13 2 25.25 29.56 2.79 o -4 14 2 11.11 11.15 1.39 o -3 14 2 20.77 18.72 1.27 o -2 14 2 268.03 255.25 4.85 o -1 14 2 203.99 192.38 2.96 o 0 14 2 22.79 26.85 1.01 o 1 14 2 874.01 858.21 25.09 o 2 14 2 118.22 128.28 3.43 o 3 14 2 209.64 220.52 5.19 o -3 15 2 6.38 4.95 0.90 o -2 15 2 113.24 111.29 3.02 o -1 15 2 2.59 2.48 0.63 o 0 15 2 384.98 366.13 9.73 o 1 15 2 63.55 54.65 1.81 o 2 15 2 64.26 58.21 2.33 o 3 15 2 0.08 0.32 0.80 o -3 16 2 308.28 318.31 5.42 o -2 16 2 22.66 19.49 1.06 o -1 16 2 896.29 859.28 14.86 o 0 16 2 89.72 84.32 2.70 o 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