#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207898.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_2207898_Fobs loop_ _publ_author_name 'Yang, De-Suo' _publ_section_title ; Bis(pyridinium-4-olate) succinic acid ; _journal_coeditor_code SJ6188 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o352 _journal_page_last o353 _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 97.891 _cell_angle_gamma 90.000 _cell_length_a 8.5593 _cell_length_b 5.1784 _cell_length_c 16.3866 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.7967 _[local]_cod_data_source_file sj6188Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.61 _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 2697.15 3244.36 25.07 o 4 0 0 191.85 157.43 2.69 o 6 0 0 9.49 10.46 1.19 o 8 0 0 35.47 35.37 2.79 o 10 0 0 0.87 0.63 2.11 o 1 1 0 2824.98 3132.67 15.63 o 2 1 0 13135.87 12838.42 64.37 o 3 1 0 7.33 7.43 0.51 o 4 1 0 86.71 93.40 1.68 o 5 1 0 137.44 129.63 1.97 o 6 1 0 5.95 10.21 0.86 o 7 1 0 59.48 60.47 2.43 o 8 1 0 2.77 3.99 1.05 o 9 1 0 12.93 10.48 1.42 o 10 1 0 3.75 1.60 1.77 o 0 2 0 796.11 681.48 6.13 o 1 2 0 1672.08 1691.80 9.11 o 2 2 0 194.02 205.56 2.23 o 3 2 0 66.03 95.71 2.16 o 4 2 0 1156.20 1090.33 7.02 o 5 2 0 43.38 54.48 1.89 o 6 2 0 35.37 30.57 1.27 o 7 2 0 50.25 46.71 2.35 o 8 2 0 30.77 37.56 4.92 o 9 2 0 14.37 19.17 3.04 o 10 2 0 2.52 4.82 2.13 o 1 3 0 95.79 112.38 1.65 o 2 3 0 24.76 20.78 1.88 o 3 3 0 120.27 96.19 1.94 o 4 3 0 40.33 44.86 1.51 o 5 3 0 9.60 13.53 1.31 o 6 3 0 434.80 394.66 6.59 o 7 3 0 1.87 3.01 1.23 o 8 3 0 20.50 18.74 3.16 o 9 3 0 10.72 10.30 4.18 o 0 4 0 12.52 17.65 1.85 o 1 4 0 2.94 2.87 0.76 o 2 4 0 27.61 29.82 1.40 o 3 4 0 3.44 4.40 0.87 o 4 4 0 126.73 121.23 3.40 o 5 4 0 27.73 27.45 1.85 o 6 4 0 0.21 2.37 1.19 o 7 4 0 8.79 12.41 2.13 o 8 4 0 20.11 13.82 3.57 o 1 5 0 18.33 18.18 1.96 o 2 5 0 31.54 41.67 2.55 o 3 5 0 16.15 17.26 1.92 o 4 5 0 1.19 2.79 1.52 o 5 5 0 5.31 8.15 1.42 o 6 5 0 0.00 1.12 2.01 o 0 6 0 89.36 104.94 6.83 o 1 6 0 0.99 2.96 2.13 o 2 6 0 19.63 19.65 3.57 o 3 6 0 6.16 4.71 1.99 o 4 6 0 8.02 12.56 2.59 o -9 0 1 0.02 1.27 1.29 o -7 0 1 123.77 128.78 4.23 o -5 0 1 2584.40 2873.29 21.50 o -3 0 1 1461.08 1702.54 12.81 o -1 0 1 212.90 255.09 3.02 o 5 0 1 729.11 807.42 8.73 o 7 0 1 1.15 -0.40 1.06 o 9 0 1 0.03 0.52 1.15 o -10 1 1 24.75 23.46 3.93 o -9 1 1 12.12 13.96 1.55 o -8 1 1 2.69 1.56 0.90 o -7 1 1 174.96 161.74 4.26 o -6 1 1 117.91 126.71 2.56 o -5 1 1 264.84 285.46 3.16 o -4 1 1 5.15 1.60 0.40 o -3 1 1 1831.34 1932.68 12.46 o -2 1 1 875.57 1084.01 6.03 o -1 1 1 1626.27 1438.91 7.46 o 0 1 1 189.58 219.67 1.60 o 1 1 1 24.72 19.22 0.62 o 2 1 1 6533.12 6750.26 46.89 o 3 1 1 1497.75 1749.58 9.50 o 4 1 1 76.14 75.55 1.51 o 6 1 1 15.53 18.32 1.07 o 7 1 1 58.38 54.69 1.78 o 8 1 1 15.82 17.53 1.71 o 9 1 1 1.05 1.65 1.47 o 10 1 1 28.43 28.14 6.63 o -10 2 1 10.77 10.37 2.56 o -9 2 1 18.28 16.76 2.77 o -8 2 1 14.94 13.45 2.52 o -7 2 1 0.66 1.04 1.78 o -6 2 1 41.49 35.32 1.48 o -5 2 1 3.49 2.54 0.58 o -4 2 1 419.10 490.54 4.03 o -3 2 1 529.88 500.61 4.27 o -2 2 1 92.30 88.73 1.33 o -1 2 1 960.60 927.91 5.58 o 0 2 1 332.36 213.56 1.97 o 1 2 1 94.59 65.58 1.30 o 3 2 1 82.98 62.50 1.19 o 4 2 1 2154.98 2306.49 12.72 o 5 2 1 237.34 225.74 2.77 o 6 2 1 179.60 172.25 2.89 o 7 2 1 7.08 7.25 1.88 o 8 2 1 52.04 49.51 3.81 o 9 2 1 35.16 43.18 5.49 o 10 2 1 1.15 3.67 3.27 o -9 3 1 0.85 2.15 1.89 o -8 3 1 21.74 25.20 4.94 o -7 3 1 18.71 20.95 2.94 o -6 3 1 7.08 13.49 3.29 o -5 3 1 36.40 32.87 1.49 o -4 3 1 1.12 1.12 0.62 o -3 3 1 30.03 27.26 1.02 o -1 3 1 33.27 28.89 0.94 o 0 3 1 13.93 9.65 0.63 o 1 3 1 188.19 147.04 2.87 o 2 3 1 338.91 319.78 3.50 o 3 3 1 80.97 80.88 2.80 o 4 3 1 7.79 6.88 0.84 o 5 3 1 31.40 31.26 1.78 o 6 3 1 144.00 125.44 3.15 o 7 3 1 117.94 121.64 3.89 o 8 3 1 14.66 11.09 4.38 o 9 3 1 4.76 2.97 2.38 o -8 4 1 1.95 -2.50 2.99 o -7 4 1 11.21 8.46 2.43 o -6 4 1 4.76 5.24 1.52 o -5 4 1 1.70 2.29 0.96 o -4 4 1 34.78 35.65 1.78 o -3 4 1 0.75 0.52 0.70 o -2 4 1 0.13 0.52 0.65 o -1 4 1 9.87 7.62 1.01 o 0 4 1 4.83 3.65 0.88 o 1 4 1 29.93 30.63 1.34 o 2 4 1 106.50 100.82 2.20 o 3 4 1 6.77 9.28 3.03 o 4 4 1 0.16 -0.96 0.74 o 5 4 1 0.03 0.00 0.87 o 6 4 1 20.47 21.46 2.20 o 7 4 1 5.61 3.46 1.56 o 8 4 1 143.63 131.42 6.10 o -6 5 1 2.85 1.05 1.40 o -5 5 1 0.02 0.26 1.25 o -4 5 1 4.17 3.09 1.71 o -3 5 1 0.08 -0.30 1.12 o -2 5 1 52.90 51.75 2.19 o -1 5 1 0.17 0.18 0.92 o 0 5 1 64.32 58.40 2.23 o 1 5 1 12.59 15.62 1.90 o 2 5 1 3.97 3.47 1.89 o 3 5 1 0.17 -0.47 1.39 o 4 5 1 2.32 3.69 1.04 o 5 5 1 0.10 -0.42 1.51 o 6 5 1 53.50 63.02 3.30 o -4 6 1 3.50 2.67 2.05 o -3 6 1 4.01 3.77 2.74 o -2 6 1 2.02 1.87 2.08 o -1 6 1 18.28 20.83 2.80 o 0 6 1 23.89 23.64 2.44 o 1 6 1 0.31 -0.04 1.84 o 2 6 1 28.27 23.13 2.35 o 3 6 1 5.63 2.08 1.91 o -10 0 2 0.00 1.32 1.89 o -8 0 2 8.74 9.16 1.89 o -6 0 2 258.13 281.53 5.92 o -4 0 2 78.86 76.43 1.69 o -2 0 2 1329.84 1195.36 18.64 o 0 0 2 1260.19 1657.63 11.82 o 2 0 2 1666.48 1670.93 12.40 o 6 0 2 37.44 30.74 1.80 o 8 0 2 26.68 26.12 4.87 o 10 0 2 62.97 60.14 5.28 o -10 1 2 18.24 20.53 1.95 o -9 1 2 8.27 11.05 1.47 o -8 1 2 22.02 24.20 2.12 o -7 1 2 6.09 5.56 1.06 o -6 1 2 28.48 31.36 2.20 o -5 1 2 19.65 14.52 1.20 o -4 1 2 618.96 608.81 4.60 o -3 1 2 4000.09 3997.11 21.49 o -2 1 2 262.70 310.86 2.54 o -1 1 2 383.65 342.61 2.60 o 0 1 2 50.93 56.06 0.81 o 1 1 2 462.19 479.56 3.34 o 3 1 2 163.82 191.20 1.99 o 4 1 2 221.35 144.76 2.33 o 5 1 2 2.01 3.43 0.69 o 6 1 2 38.85 34.89 1.29 o 7 1 2 9.33 10.19 1.05 o 8 1 2 60.17 59.67 2.77 o 9 1 2 1.05 0.73 2.39 o 10 1 2 0.13 0.75 1.74 o -10 2 2 0.51 0.14 1.72 o -9 2 2 0.01 2.46 1.28 o -8 2 2 23.22 20.69 2.19 o -7 2 2 13.80 16.41 1.46 o -6 2 2 7.58 9.06 1.68 o -5 2 2 328.15 312.25 3.27 o -4 2 2 88.28 84.77 1.56 o -3 2 2 0.19 -0.26 0.36 o -2 2 2 41.65 36.28 0.93 o -1 2 2 2097.91 1832.44 9.85 o 0 2 2 228.46 291.62 2.41 o 1 2 2 91.03 132.75 1.74 o 3 2 2 2.55 1.37 0.37 o 4 2 2 128.71 155.16 2.07 o 5 2 2 0.89 1.20 0.54 o 6 2 2 86.84 82.35 2.47 o 7 2 2 19.54 18.79 2.69 o 8 2 2 2.84 4.04 1.80 o 9 2 2 2.20 2.55 1.69 o -9 3 2 11.49 15.50 2.88 o -8 3 2 21.15 20.18 2.88 o -7 3 2 47.68 45.51 3.04 o -6 3 2 29.99 31.20 1.78 o -5 3 2 82.84 78.17 1.98 o -4 3 2 5.60 6.29 0.97 o -3 3 2 146.42 109.82 1.84 o -2 3 2 108.28 85.55 1.57 o -1 3 2 87.38 93.87 1.58 o 0 3 2 49.58 59.25 1.22 o 1 3 2 710.61 657.72 5.40 o 2 3 2 139.57 123.48 2.09 o 3 3 2 94.29 101.98 3.08 o 4 3 2 85.21 77.51 2.63 o 5 3 2 124.57 120.82 3.01 o 6 3 2 42.07 42.87 2.19 o 7 3 2 10.21 10.51 1.74 o 8 3 2 0.15 0.55 1.88 o 9 3 2 1.80 -0.57 1.88 o -8 4 2 0.56 3.46 1.76 o -7 4 2 0.44 0.27 2.80 o -6 4 2 47.61 44.84 2.67 o -5 4 2 7.58 7.33 1.13 o -4 4 2 26.07 22.94 1.39 o -3 4 2 11.74 17.00 1.40 o -2 4 2 8.74 10.32 1.13 o -1 4 2 114.95 100.32 2.45 o 0 4 2 3.58 2.48 0.73 o 1 4 2 159.33 158.56 3.02 o 2 4 2 0.16 -0.18 0.73 o 3 4 2 643.43 596.01 6.87 o 4 4 2 0.08 0.39 0.89 o 5 4 2 0.00 -1.28 0.86 o 6 4 2 38.63 37.63 2.30 o 7 4 2 0.54 -0.07 1.26 o 8 4 2 0.73 3.67 2.64 o -6 5 2 6.64 2.97 1.81 o -5 5 2 0.25 0.23 1.61 o -4 5 2 6.59 6.17 1.78 o -3 5 2 3.14 3.86 1.46 o -2 5 2 46.60 40.79 2.93 o -1 5 2 29.34 31.85 1.90 o 0 5 2 15.64 15.76 1.83 o 1 5 2 353.73 338.56 6.13 o 2 5 2 51.65 45.81 3.08 o 3 5 2 3.82 5.46 1.34 o 4 5 2 12.37 14.95 2.31 o 5 5 2 15.71 18.06 1.82 o 6 5 2 27.49 42.45 3.16 o -4 6 2 14.24 14.85 4.44 o -3 6 2 17.64 18.04 2.23 o -2 6 2 1.36 1.00 1.54 o -1 6 2 122.51 118.30 5.65 o 0 6 2 0.78 -0.17 1.53 o 1 6 2 1.20 -0.13 1.56 o 2 6 2 0.52 0.16 1.40 o 3 6 2 6.44 9.40 2.23 o -9 0 3 33.44 37.66 3.16 o -7 0 3 84.40 88.83 5.82 o -1 0 3 10402.66 9231.04 65.14 o 1 0 3 922.49 1190.36 14.15 o 3 0 3 776.56 519.13 5.31 o 5 0 3 0.13 2.25 0.85 o 7 0 3 42.00 41.63 2.14 o 9 0 3 27.41 18.63 3.43 o -10 1 3 3.71 6.07 1.39 o -9 1 3 11.13 13.46 1.53 o -8 1 3 122.13 102.37 2.93 o -7 1 3 16.97 17.03 1.45 o -6 1 3 22.01 29.37 1.58 o -5 1 3 58.52 57.67 1.25 o -4 1 3 484.04 597.98 4.23 o -3 1 3 249.55 307.48 2.95 o -2 1 3 61.33 65.81 1.01 o 0 1 3 47.72 61.44 0.85 o 1 1 3 4684.41 3917.53 26.83 o 3 1 3 180.34 178.45 1.95 o 4 1 3 150.24 189.76 2.43 o 5 1 3 185.34 147.82 2.20 o 6 1 3 5.95 5.68 0.87 o 7 1 3 41.16 37.57 1.65 o 8 1 3 4.55 4.28 1.26 o 9 1 3 82.73 80.02 4.26 o 10 1 3 13.00 16.14 2.65 o -10 2 3 70.45 50.54 4.31 o -9 2 3 0.69 1.01 1.18 o -8 2 3 22.02 18.13 1.67 o -7 2 3 33.35 37.47 2.80 o -6 2 3 11.54 11.75 1.20 o -5 2 3 3.98 5.10 0.76 o -4 2 3 14.32 7.05 0.64 o -3 2 3 14.74 7.97 0.65 o -2 2 3 415.37 536.11 4.30 o 1 2 3 50.17 48.65 1.17 o 2 2 3 25.56 35.78 1.52 o 3 2 3 1399.44 1307.64 7.74 o 4 2 3 14.00 14.14 0.79 o 5 2 3 22.42 26.86 1.62 o 6 2 3 75.84 70.62 2.37 o 7 2 3 277.44 275.73 5.50 o 8 2 3 59.05 53.64 7.28 o 9 2 3 5.90 4.85 1.96 o -9 3 3 12.10 12.04 3.13 o -8 3 3 50.43 45.37 3.26 o -7 3 3 9.64 9.26 1.56 o -6 3 3 10.96 10.40 1.21 o -5 3 3 75.55 66.20 3.26 o -4 3 3 14.66 15.57 1.02 o -3 3 3 37.76 45.91 1.32 o -2 3 3 71.80 77.72 1.55 o -1 3 3 7.23 7.26 0.74 o 0 3 3 3.23 5.01 0.62 o 1 3 3 14.81 15.39 1.02 o 2 3 3 0.05 0.57 0.52 o 3 3 3 162.33 158.75 3.08 o 4 3 3 18.83 18.55 1.46 o 5 3 3 1212.42 1196.21 10.85 o 6 3 3 167.21 164.48 3.72 o 7 3 3 43.30 36.20 2.66 o 8 3 3 0.45 1.88 1.94 o 9 3 3 1.27 4.13 2.05 o -8 4 3 0.07 0.39 1.56 o -7 4 3 18.90 13.21 2.55 o -6 4 3 68.10 67.91 2.51 o -5 4 3 4.41 4.87 1.22 o -4 4 3 0.20 0.35 0.80 o -3 4 3 53.81 51.35 1.95 o -2 4 3 36.04 38.26 1.72 o -1 4 3 0.26 0.50 0.65 o 0 4 3 117.23 116.42 2.31 o 1 4 3 50.00 51.05 2.23 o 2 4 3 4.23 3.17 1.04 o 3 4 3 420.54 416.55 5.68 o 4 4 3 250.56 235.19 4.33 o 5 4 3 4.39 3.61 1.11 o 6 4 3 1.23 0.22 1.10 o 7 4 3 13.04 13.11 2.10 o 8 4 3 62.61 63.41 6.06 o -6 5 3 9.60 7.79 2.28 o -5 5 3 5.60 5.68 1.96 o -4 5 3 126.71 117.41 3.62 o -3 5 3 0.82 -0.04 1.06 o -2 5 3 0.74 1.06 1.42 o -1 5 3 101.95 95.53 2.76 o 0 5 3 6.25 7.32 1.47 o 1 5 3 209.18 207.53 4.80 o 2 5 3 37.62 38.52 3.11 o 3 5 3 21.82 19.67 1.69 o 4 5 3 6.59 7.18 1.30 o 5 5 3 3.73 2.81 1.14 o 6 5 3 78.30 82.76 3.69 o -4 6 3 5.82 5.16 2.11 o -3 6 3 5.85 7.61 1.91 o -2 6 3 43.38 38.81 3.37 o -1 6 3 54.02 64.39 3.57 o 0 6 3 36.58 31.18 2.70 o 1 6 3 0.06 -2.09 1.55 o 2 6 3 11.37 10.78 2.46 o 3 6 3 0.07 -0.64 1.66 o -10 0 4 11.28 6.36 2.58 o -8 0 4 186.40 189.05 5.63 o -6 0 4 712.17 796.80 11.28 o -4 0 4 3.65 0.40 0.70 o 2 0 4 552.49 354.28 3.86 o 4 0 4 207.27 207.04 3.40 o 6 0 4 65.39 60.63 2.30 o 8 0 4 3.38 6.27 2.38 o 10 0 4 16.16 12.41 3.21 o -10 1 4 10.20 10.81 1.67 o -9 1 4 0.03 0.13 0.89 o -8 1 4 12.24 10.69 1.40 o -7 1 4 42.05 42.40 1.98 o -6 1 4 130.66 144.01 3.06 o -5 1 4 7.42 11.39 0.82 o -4 1 4 677.45 877.04 6.70 o -3 1 4 96.27 100.87 2.06 o 0 1 4 204.47 163.76 1.68 o 1 1 4 585.26 609.36 7.30 o 2 1 4 823.68 689.11 4.51 o 4 1 4 218.10 168.96 2.16 o 5 1 4 30.67 37.49 1.26 o 6 1 4 17.61 21.50 1.16 o 7 1 4 87.13 91.41 2.68 o 8 1 4 14.32 18.19 2.57 o 9 1 4 83.16 75.37 4.19 o -10 2 4 7.79 7.65 1.77 o -9 2 4 7.69 9.42 1.66 o -8 2 4 3.81 4.71 1.13 o -7 2 4 0.65 2.11 0.87 o -6 2 4 17.22 14.14 1.32 o -5 2 4 253.23 288.18 3.58 o -4 2 4 161.40 149.90 2.06 o -2 2 4 1526.70 1666.14 9.38 o -1 2 4 103.62 128.37 1.80 o 0 2 4 508.08 420.36 3.17 o 1 2 4 7.25 8.67 0.60 o 2 2 4 417.07 416.19 3.62 o 3 2 4 22.12 25.45 0.81 o 4 2 4 58.82 44.63 2.05 o 5 2 4 287.83 288.73 11.85 o 6 2 4 1.14 2.51 1.01 o 7 2 4 197.00 202.00 4.09 o 8 2 4 90.67 90.57 4.01 o 9 2 4 6.14 5.32 1.98 o -9 3 4 6.37 7.09 4.56 o -8 3 4 3.54 5.09 1.35 o -7 3 4 3.42 5.22 1.33 o -6 3 4 0.27 -0.41 0.88 o -5 3 4 37.63 42.43 1.60 o -4 3 4 10.14 11.22 0.88 o -3 3 4 15.20 17.61 0.97 o -2 3 4 437.65 463.88 4.05 o -1 3 4 34.47 45.31 1.23 o 0 3 4 1369.26 1403.91 9.41 o 1 3 4 25.77 23.26 1.19 o 2 3 4 84.74 63.99 3.64 o 3 3 4 232.45 205.31 3.56 o 4 3 4 0.29 -0.75 0.71 o 5 3 4 56.77 60.18 2.60 o 6 3 4 100.22 98.94 3.14 o 7 3 4 10.14 9.47 1.75 o 8 3 4 14.20 10.98 1.89 o -8 4 4 1.98 6.95 2.25 o -7 4 4 0.07 0.69 1.14 o -6 4 4 57.25 57.03 2.37 o -5 4 4 11.86 11.77 1.35 o -4 4 4 76.77 67.75 1.99 o -3 4 4 23.97 27.62 1.42 o -2 4 4 53.13 55.84 1.98 o -1 4 4 143.45 144.58 2.61 o 0 4 4 103.33 106.10 2.25 o 1 4 4 37.01 34.14 1.70 o 2 4 4 57.88 55.26 2.09 o 3 4 4 125.16 129.08 3.17 o 4 4 4 28.33 28.81 1.93 o 5 4 4 6.17 6.70 1.29 o 6 4 4 7.70 5.76 1.35 o 7 4 4 60.04 60.62 3.30 o -6 5 4 25.09 34.90 3.40 o -5 5 4 1.51 -0.22 1.71 o -4 5 4 10.93 10.09 1.83 o -3 5 4 4.61 5.31 1.57 o -2 5 4 28.56 30.06 2.29 o -1 5 4 0.44 0.91 1.11 o 0 5 4 3.63 4.52 1.34 o 1 5 4 112.30 105.14 3.54 o 2 5 4 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