#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222410.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_2222410_Fobs loop_ _publ_author_name 'Shen, Lan' 'Li, Jun-Hua' 'Nie, Jing-Jing' 'Xu, Duan-Jun' _publ_section_title ; Bis(3-hydroxypyridinium) fumarate ; _journal_coeditor_code NG2594 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1679 _journal_volume 65 _journal_year 2009 _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 90.360 _cell_angle_gamma 90.000 _cell_length_a 3.8037 _cell_length_b 10.4798 _cell_length_c 17.4234 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file ng2594Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.97 _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 0.82 0.83 0.18 o 1 1 0 365.74 329.12 3.56 o 2 1 0 98.02 112.67 1.37 o 3 1 0 4.23 2.05 0.39 o 4 1 0 13.26 10.72 1.73 o 0 2 0 4146.90 3335.22 78.85 o 1 2 0 20.02 17.21 0.33 o 2 2 0 10.70 10.33 0.28 o 3 2 0 37.45 38.27 0.66 o 4 2 0 18.31 17.52 0.76 o 1 3 0 293.80 306.79 3.09 o 2 3 0 209.02 200.20 1.93 o 3 3 0 3.64 3.17 0.39 o 4 3 0 1.81 2.04 0.30 o 0 4 0 113.26 129.75 2.13 o 1 4 0 184.42 197.11 1.85 o 2 4 0 3.70 5.04 0.21 o 3 4 0 7.38 8.36 0.49 o 4 4 0 2.26 2.09 0.31 o 1 5 0 25.31 30.56 0.50 o 2 5 0 42.50 46.61 0.74 o 3 5 0 22.98 20.75 0.80 o 4 5 0 9.76 8.56 0.65 o 0 6 0 40.37 46.99 0.88 o 1 6 0 21.35 15.93 0.51 o 2 6 0 27.97 28.80 0.87 o 3 6 0 27.14 26.11 0.88 o 4 6 0 1.23 0.60 0.38 o 1 7 0 39.68 37.92 0.69 o 2 7 0 6.84 6.50 0.47 o 3 7 0 6.84 8.68 0.85 o 0 8 0 120.03 122.72 1.83 o 1 8 0 3.47 2.35 0.23 o 2 8 0 395.79 386.53 4.81 o 3 8 0 13.12 13.06 0.78 o 1 9 0 0.18 0.07 0.18 o 2 9 0 106.38 113.70 2.36 o 3 9 0 7.03 6.62 0.89 o 0 10 0 178.41 174.87 2.85 o 1 10 0 3.88 4.14 0.49 o 2 10 0 177.45 175.43 2.88 o 1 11 0 6.29 8.30 0.57 o 2 11 0 10.98 11.32 0.73 o 0 12 0 4.29 6.79 0.77 o 1 12 0 0.06 0.00 0.24 o -3 0 1 22.02 19.82 0.74 o -1 0 1 8145.50 8604.58 271.68 o 1 0 1 2130.05 2076.48 214.62 o 3 0 1 9.17 9.25 0.91 o -4 1 1 0.46 0.35 0.24 o -3 1 1 0.02 0.54 0.25 o -2 1 1 0.04 0.04 0.07 o -1 1 1 275.89 300.92 3.36 o 0 1 1 28.27 20.25 0.26 o 1 1 1 138.54 136.29 1.44 o 2 1 1 860.82 894.84 7.30 o 3 1 1 8.80 8.68 0.29 o 4 1 1 0.51 0.52 0.33 o -4 2 1 0.47 1.18 0.55 o -3 2 1 15.69 17.89 0.89 o -2 2 1 551.71 551.66 5.01 o -1 2 1 11.24 11.42 0.34 o 0 2 1 2418.75 2190.97 99.99 o 1 2 1 1431.97 1430.42 15.43 o 2 2 1 23.95 24.19 0.46 o 3 2 1 9.92 9.93 0.60 o 4 2 1 5.31 6.42 0.47 o -4 3 1 49.34 47.25 1.16 o -3 3 1 16.07 14.51 0.41 o -2 3 1 73.51 78.00 1.01 o -1 3 1 149.63 158.23 1.92 o 0 3 1 442.12 400.38 7.26 o 1 3 1 349.17 350.01 3.83 o 2 3 1 436.53 441.86 3.57 o 3 3 1 43.38 46.25 0.92 o 4 3 1 0.22 0.28 0.23 o -4 4 1 3.26 4.17 0.47 o -3 4 1 19.02 19.24 0.66 o -2 4 1 70.49 84.54 0.99 o -1 4 1 65.46 59.58 1.24 o 0 4 1 614.46 654.88 6.34 o 1 4 1 249.95 272.04 2.79 o 2 4 1 1.40 0.77 0.12 o 3 4 1 36.15 36.88 0.93 o 4 4 1 5.23 4.73 0.44 o -4 5 1 9.54 8.47 0.59 o -3 5 1 8.22 6.87 0.47 o -2 5 1 404.41 426.36 3.78 o -1 5 1 14.30 14.73 0.33 o 0 5 1 401.07 428.36 3.70 o 1 5 1 4.07 6.21 0.24 o 2 5 1 2.95 4.01 0.25 o 3 5 1 0.07 0.00 0.25 o 4 5 1 5.91 6.82 0.56 o -4 6 1 1.49 0.81 0.38 o -3 6 1 26.42 26.77 0.96 o -2 6 1 7.98 9.04 0.35 o -1 6 1 17.61 12.76 0.32 o 0 6 1 198.44 212.68 1.84 o 1 6 1 7.07 6.81 0.27 o 2 6 1 13.82 13.56 0.49 o 3 6 1 69.61 70.18 1.76 o 4 6 1 0.70 1.14 0.42 o -3 7 1 6.82 7.68 0.56 o -2 7 1 30.15 29.60 0.85 o -1 7 1 0.75 1.25 0.12 o 0 7 1 71.47 74.73 0.88 o 1 7 1 0.75 0.18 0.11 o 2 7 1 85.11 84.09 1.57 o 3 7 1 8.04 7.83 0.57 o -3 8 1 4.51 4.74 0.49 o -2 8 1 2.68 2.72 0.38 o -1 8 1 118.17 118.19 1.45 o 0 8 1 172.33 164.09 1.60 o 1 8 1 99.71 100.19 1.28 o 2 8 1 36.69 35.01 0.99 o 3 8 1 28.09 27.13 0.94 o -3 9 1 0.11 0.34 0.32 o -2 9 1 3.16 2.70 0.36 o -1 9 1 60.73 59.61 1.05 o 0 9 1 147.60 148.20 1.54 o 1 9 1 135.77 135.44 1.78 o 2 9 1 2.01 2.71 0.49 o 3 9 1 12.92 13.33 0.93 o -2 10 1 36.52 34.66 1.09 o -1 10 1 7.33 7.55 0.68 o 0 10 1 237.04 230.51 2.46 o 1 10 1 3.19 4.44 0.44 o 2 10 1 18.79 20.17 0.87 o -2 11 1 13.22 15.71 0.91 o -1 11 1 11.89 12.68 0.67 o 0 11 1 1.92 2.10 0.25 o 1 11 1 51.58 50.69 1.29 o 2 11 1 15.63 15.62 0.94 o -1 12 1 17.10 19.83 1.01 o 0 12 1 6.58 6.92 0.65 o 1 12 1 7.21 8.24 0.70 o -4 0 2 23.70 22.97 1.22 o -2 0 2 589.75 573.04 6.84 o 0 0 2 109.77 94.71 5.48 o 2 0 2 316.05 305.08 4.35 o 4 0 2 0.33 0.58 0.37 o -4 1 2 13.56 12.57 0.64 o -3 1 2 290.02 293.71 3.25 o -2 1 2 34.00 40.58 0.62 o -1 1 2 638.80 693.44 7.22 o 0 1 2 184.21 208.89 2.04 o 1 1 2 16892.92 20535.52 415.18 o 2 1 2 695.72 676.52 5.59 o 3 1 2 63.73 65.10 0.99 o 4 1 2 8.86 7.75 0.81 o -4 2 2 7.64 8.23 0.66 o -3 2 2 17.54 17.44 0.50 o -2 2 2 0.17 0.83 0.11 o -1 2 2 887.98 926.78 8.76 o 0 2 2 89.48 95.00 1.04 o 1 2 2 3.44 4.43 0.17 o 2 2 2 158.42 162.93 1.50 o 3 2 2 10.23 11.34 0.40 o 4 2 2 4.45 4.83 0.56 o -4 3 2 0.89 1.48 0.31 o -3 3 2 91.87 89.65 1.17 o -2 3 2 0.46 0.00 0.08 o -1 3 2 72.37 59.71 0.79 o 0 3 2 720.60 619.30 7.35 o 1 3 2 76.59 79.56 0.96 o 2 3 2 0.05 0.00 0.09 o 3 3 2 14.91 14.68 0.57 o 4 3 2 10.16 10.50 0.60 o -4 4 2 12.21 14.78 0.70 o -3 4 2 10.92 9.69 0.60 o -2 4 2 182.51 196.33 1.94 o -1 4 2 578.30 595.09 4.96 o 0 4 2 728.93 724.88 8.62 o 1 4 2 104.51 115.29 1.18 o 2 4 2 0.18 0.37 0.12 o 3 4 2 54.00 53.29 1.29 o 4 4 2 0.11 0.00 0.19 o -4 5 2 0.13 0.25 0.25 o -3 5 2 0.51 0.89 0.25 o -2 5 2 112.51 119.77 1.62 o -1 5 2 163.18 169.07 1.58 o 0 5 2 36.86 48.32 0.94 o 1 5 2 248.02 264.84 2.41 o 2 5 2 0.00 0.00 0.07 o 3 5 2 1.25 1.56 0.30 o 4 5 2 4.26 3.21 0.40 o -4 6 2 0.18 0.91 0.36 o -3 6 2 15.41 14.01 0.65 o -2 6 2 73.93 79.79 1.62 o -1 6 2 46.63 49.08 0.68 o 0 6 2 183.09 197.27 1.74 o 1 6 2 67.56 66.58 0.82 o 2 6 2 16.09 16.00 0.70 o 3 6 2 0.15 0.48 0.26 o 4 6 2 1.52 1.61 0.48 o -3 7 2 0.45 0.09 0.24 o -2 7 2 41.02 39.52 1.15 o -1 7 2 220.03 227.84 2.14 o 0 7 2 30.00 32.37 0.52 o 1 7 2 74.69 74.61 1.01 o 2 7 2 51.48 49.24 1.01 o 3 7 2 48.22 47.71 1.40 o -3 8 2 0.00 0.00 0.20 o -2 8 2 22.86 21.26 0.76 o -1 8 2 111.58 117.34 1.54 o 0 8 2 107.43 102.64 1.18 o 1 8 2 15.80 15.14 0.52 o 2 8 2 31.31 29.40 0.91 o 3 8 2 3.65 4.48 0.47 o -3 9 2 5.63 5.05 0.83 o -2 9 2 0.64 0.23 0.20 o -1 9 2 664.95 638.10 7.91 o 0 9 2 6.47 5.93 0.31 o 1 9 2 6.47 6.12 0.37 o 2 9 2 7.59 7.26 0.57 o 3 9 2 88.94 83.92 3.78 o -2 10 2 2.53 3.34 0.45 o -1 10 2 111.80 118.88 1.68 o 0 10 2 13.30 13.25 0.44 o 1 10 2 87.55 87.04 1.39 o 2 10 2 0.42 0.51 0.40 o -2 11 2 11.20 11.24 0.81 o -1 11 2 106.17 106.24 2.27 o 0 11 2 0.70 0.79 0.25 o 1 11 2 17.36 16.84 0.77 o 2 11 2 25.44 24.92 1.07 o -1 12 2 1.70 1.36 0.53 o 0 12 2 0.14 0.13 0.39 o 1 12 2 11.98 13.33 0.73 o -3 0 3 200.58 206.90 3.48 o -1 0 3 113.75 129.47 1.99 o 1 0 3 3148.30 3352.30 54.43 o 3 0 3 168.35 173.40 2.60 o -4 1 3 21.56 20.21 0.73 o -3 1 3 4.39 4.45 0.25 o -2 1 3 42.26 48.07 1.01 o -1 1 3 146.55 133.40 1.45 o 0 1 3 548.24 490.60 5.05 o 1 1 3 5713.57 6442.38 105.42 o 2 1 3 1313.39 1338.90 11.48 o 3 1 3 0.58 0.46 0.13 o 4 1 3 3.99 3.46 0.46 o -4 2 3 5.11 6.27 0.62 o -3 2 3 45.30 41.19 0.75 o -2 2 3 2.78 2.67 0.16 o -1 2 3 87.89 92.96 1.09 o 0 2 3 0.57 0.22 0.14 o 1 2 3 4.39 4.87 0.13 o 2 2 3 2.14 1.65 0.15 o 3 2 3 27.52 27.42 0.63 o 4 2 3 2.05 1.73 0.48 o -4 3 3 1.56 1.50 0.38 o -3 3 3 12.04 11.18 0.38 o -2 3 3 285.56 286.03 2.64 o -1 3 3 691.86 677.77 6.53 o 0 3 3 43.58 42.85 0.77 o 1 3 3 280.29 269.56 3.05 o 2 3 3 588.97 619.56 5.17 o 3 3 3 0.15 0.23 0.14 o 4 3 3 1.13 1.55 0.57 o -4 4 3 29.35 32.92 1.01 o -3 4 3 131.42 131.22 1.68 o -2 4 3 18.84 17.21 0.41 o -1 4 3 734.23 733.04 5.67 o 0 4 3 138.96 139.79 1.61 o 1 4 3 150.35 148.50 1.46 o 2 4 3 25.21 27.52 0.58 o 3 4 3 19.30 21.60 0.58 o 4 4 3 1.58 1.22 0.28 o -4 5 3 10.65 10.59 0.65 o -3 5 3 7.01 7.40 0.44 o -2 5 3 1.41 0.91 0.13 o -1 5 3 234.78 271.57 2.35 o 0 5 3 0.19 0.65 0.10 o 1 5 3 8.54 9.55 0.23 o 2 5 3 3.33 3.66 0.25 o 3 5 3 4.01 4.84 0.41 o 4 5 3 15.63 15.47 0.74 o -4 6 3 9.91 9.68 0.83 o -3 6 3 9.94 10.38 0.58 o -2 6 3 18.67 19.07 0.49 o -1 6 3 442.55 453.48 3.76 o 0 6 3 0.64 0.19 0.08 o 1 6 3 2.80 3.49 0.21 o 2 6 3 13.91 14.94 0.44 o 3 6 3 3.43 4.22 0.41 o 4 6 3 4.66 4.22 0.60 o -3 7 3 0.00 0.00 0.25 o -2 7 3 51.88 51.99 0.94 o -1 7 3 131.97 127.50 1.47 o 0 7 3 111.16 106.11 1.46 o 1 7 3 15.88 17.08 0.48 o 2 7 3 0.17 0.11 0.13 o 3 7 3 29.70 34.30 1.12 o -3 8 3 6.70 5.33 0.53 o -2 8 3 2.27 1.56 0.26 o -1 8 3 193.17 189.41 2.03 o 0 8 3 92.41 89.61 1.05 o 1 8 3 22.12 23.59 0.60 o 2 8 3 19.57 20.76 0.77 o 3 8 3 6.21 6.05 0.60 o -3 9 3 0.46 0.50 0.32 o -2 9 3 47.08 42.52 1.15 o -1 9 3 0.08 0.64 0.19 o 0 9 3 70.54 70.90 1.00 o 1 9 3 374.11 364.88 3.78 o 2 9 3 0.60 1.01 0.26 o 3 9 3 2.90 2.57 1.26 o -2 10 3 9.49 7.14 0.57 o -1 10 3 0.15 0.92 0.22 o 0 10 3 10.35 12.07 0.58 o 1 10 3 36.35 36.22 0.84 o 2 10 3 10.51 10.11 0.65 o -2 11 3 20.76 19.58 0.97 o -1 11 3 15.31 12.17 0.59 o 0 11 3 68.15 67.61 1.59 o 1 11 3 1.62 2.49 0.35 o 2 11 3 0.34 0.31 0.27 o -1 12 3 16.57 17.97 1.07 o 0 12 3 0.70 0.99 0.27 o 1 12 3 15.55 18.61 0.93 o -4 0 4 3.89 3.86 0.48 o -2 0 4 1216.98 1223.22 14.05 o 0 0 4 3514.08 3392.90 44.46 o 2 0 4 1807.54 1881.66 21.10 o 4 0 4 13.76 11.43 0.89 o -4 1 4 3.88 3.59 0.37 o -3 1 4 0.07 0.39 0.21 o -2 1 4 105.28 102.72 1.13 o -1 1 4 1494.69 1323.76 12.70 o 0 1 4 1410.74 1330.74 24.04 o 1 1 4 18.86 19.02 0.36 o 2 1 4 5.79 6.80 0.31 o 3 1 4 40.64 40.40 0.83 o 4 1 4 0.04 0.00 0.39 o -4 2 4 10.91 10.98 0.56 o -3 2 4 44.90 47.09 0.92 o -2 2 4 654.77 642.29 6.26 o -1 2 4 23.56 19.98 0.45 o 0 2 4 1.72 0.60 0.10 o 1 2 4 0.00 0.02 0.11 o 2 2 4 251.72 256.22 2.21 o 3 2 4 258.37 239.78 3.00 o 4 2 4 29.04 27.56 1.37 o -4 3 4 44.52 46.54 1.58 o -3 3 4 19.42 22.74 0.59 o -2 3 4 9.35 5.38 0.26 o -1 3 4 995.99 997.08 10.45 o 0 3 4 112.09 112.85 1.30 o 1 3 4 168.79 197.00 2.33 o 2 3 4 14.03 12.65 0.40 o 3 3 4 0.22 0.49 0.23 o 4 3 4 5.85 4.93 1.19 o -4 4 4 0.00 0.00 0.24 o -3 4 4 43.09 44.83 0.79 o -2 4 4 141.74 135.45 1.48 o -1 4 4 368.02 394.21 3.20 o 0 4 4 475.25 516.82 4.87 o 1 4 4 166.62 169.79 1.64 o 2 4 4 91.33 84.92 1.15 o 3 4 4 0.14 0.28 0.19 o 4 4 4 0.70 0.24 0.23 o -4 5 4 12.86 16.33 0.86 o -3 5 4 48.11 50.60 0.95 o -2 5 4 17.43 13.77 0.40 o -1 5 4 531.07 583.92 4.65 o 0 5 4 0.63 0.47 0.09 o 1 5 4 776.70 790.31 6.49 o 2 5 4 4.36 5.15 0.28 o 3 5 4 8.76 9.43 0.45 o 4 5 4 6.98 8.19 0.86 o -4 6 4 27.04 29.60 1.28 o -3 6 4 15.67 16.85 0.73 o -2 6 4 0.40 0.65 0.14 o -1 6 4 23.85 24.45 0.50 o 0 6 4 492.41 516.39 4.20 o 1 6 4 84.93 94.43 1.25 o 2 6 4 0.37 0.39 0.12 o 3 6 4 37.86 39.33 1.07 o 4 6 4 3.19 5.02 0.96 o -3 7 4 1.60 1.78 0.33 o -2 7 4 0.09 0.00 0.12 o -1 7 4 79.52 85.14 1.12 o 0 7 4 1.37 1.09 0.13 o 1 7 4 118.97 110.30 1.45 o 2 7 4 6.59 6.28 0.40 o 3 7 4 10.74 11.01 0.64 o -3 8 4 9.76 10.84 0.69 o -2 8 4 28.29 28.21 0.88 o -1 8 4 1.65 1.81 0.22 o 0 8 4 120.22 116.44 1.82 o 1 8 4 39.27 36.48 0.77 o 2 8 4 13.98 15.16 0.54 o 3 8 4 0.47 0.70 0.28 o -3 9 4 0.96 0.44 0.52 o -2 9 4 3.96 4.15 0.37 o -1 9 4 3.95 4.85 0.36 o 0 9 4 101.52 104.49 1.77 o 1 9 4 115.79 110.26 1.72 o 2 9 4 89.10 86.51 1.76 o 3 9 4 0.09 0.00 0.40 o -2 10 4 0.72 0.00 0.20 o -1 10 4 61.84 59.33 1.19 o 0 10 4 382.49 369.76 4.56 o 1 10 4 3.07 3.82 0.33 o 2 10 4 2.07 1.96 0.51 o -2 11 4 11.33 9.70 0.86 o -1 11 4 56.18 55.06 1.20 o 0 11 4 0.33 0.33 0.21 o 1 11 4 15.74 14.50 0.57 o 2 11 4 44.88 45.82 1.69 o -1 12 4 0.27 0.95 0.38 o 0 12 4 3.50 2.44 0.37 o 1 12 4 1.95 2.94 0.42 o -3 0 5 199.43 193.73 3.36 o -1 0 5 1571.22 1506.71 19.90 o 1 0 5 183.18 186.50 2.77 o 3 0 5 117.46 122.23 2.93 o -4 1 5 2.06 2.47 0.33 o -3 1 5 36.91 36.57 0.73 o -2 1 5 151.79 158.36 1.60 o -1 1 5 665.56 661.76 6.36 o 0 1 5 112.03 114.74 1.35 o 1 1 5 53.97 54.19 0.70 o 2 1 5 436.90 435.73 4.00 o 3 1 5 22.77 20.82 0.76 o 4 1 5 0.28 0.71 0.26 o -4 2 5 0.00 0.00 0.26 o -3 2 5 0.07 0.50 0.33 o -2 2 5 9.47 7.98 0.29 o -1 2 5 1167.94 1202.49 14.70 o 0 2 5 10.15 11.78 0.26 o 1 2 5 11.26 12.51 0.33 o 2 2 5 1072.33 1049.70 9.86 o 3 2 5 431.79 419.65 4.47 o 4 2 5 1.75 1.71 0.34 o -4 3 5 24.13 25.85 0.95 o -3 3 5 85.42 85.47 1.17 o -2 3 5 213.05 201.20 2.15 o -1 3 5 29.31 25.95 0.43 o 0 3 5 61.62 73.87 0.93 o 1 3 5 51.39 57.80 0.78 o 2 3 5 9.24 7.57 0.31 o 3 3 5 0.14 0.25 0.22 o 4 3 5 24.74 23.33 2.57 o -4 4 5 69.67 74.48 2.07 o -3 4 5 47.49 47.80 0.84 o -2 4 5 87.46 93.06 1.15 o -1 4 5 39.66 45.81 0.58 o 0 4 5 1388.83 1409.25 17.56 o 1 4 5 91.05 85.00 0.96 o 2 4 5 52.19 53.89 0.87 o 3 4 5 31.05 26.33 0.72 o 4 4 5 7.30 6.93 1.08 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