#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:26:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/47/2224748.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_2224748_Fobs loop_ _publ_author_name 'Han, Lu' 'Luo, Huan-Mian' 'Meng, Qiu-Hui' 'Luo, Yi-Fan' 'Zeng, Rong-Hua' _publ_section_title ; 4-(4-Pyridyl)pyridinium 3',4,4'-tricarboxybiphenyl-3-carboxylate dihydrate ; _journal_coeditor_code RZ2388 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o68 _journal_page_last o69 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.792 _cell_angle_beta 106.485 _cell_angle_gamma 107.118 _cell_length_a 7.1955 _cell_length_b 8.9350 _cell_length_c 9.8847 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8347 _cod_data_source_file rz2388Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.93 _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, -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 1 0 0 5.70 8.46 0.27 o 2 0 0 1196.87 1190.57 21.15 o 3 0 0 40.92 43.60 1.06 o 4 0 0 7.89 6.77 0.38 o 5 0 0 1.07 1.25 0.22 o 6 0 0 4.17 5.04 0.44 o 7 0 0 2.73 1.86 0.35 o -8 1 0 2.24 2.19 0.41 o -7 1 0 0.65 0.71 0.29 o -6 1 0 6.56 6.63 0.52 o -5 1 0 38.60 44.60 0.83 o -4 1 0 486.70 499.86 6.41 o -3 1 0 434.13 449.19 8.08 o -2 1 0 20715.33 20297.03 364.92 o -1 1 0 48.73 45.80 0.67 o 0 1 0 26.44 15.93 0.30 o 1 1 0 1793.67 1922.11 34.05 o 2 1 0 75.06 72.55 1.54 o 3 1 0 17.50 19.55 0.65 o 4 1 0 32.07 35.34 1.03 o 5 1 0 76.16 77.79 1.92 o 6 1 0 6.08 5.18 0.43 o 7 1 0 0.83 0.61 0.29 o -8 2 0 1.92 1.83 0.40 o -7 2 0 18.56 21.24 0.95 o -6 2 0 190.27 181.76 3.84 o -5 2 0 5.81 5.73 0.26 o -4 2 0 3028.41 3057.19 44.24 o -3 2 0 636.20 649.29 8.19 o -2 2 0 1614.60 1622.51 20.24 o -1 2 0 2209.56 2319.43 28.89 o 0 2 0 2265.82 2221.47 46.86 o 1 2 0 52.45 51.60 0.83 o 2 2 0 1.12 0.55 0.10 o 3 2 0 395.52 396.93 7.43 o 4 2 0 8.49 5.39 0.42 o 5 2 0 0.00 0.01 0.18 o -8 3 0 39.81 36.27 1.39 o -7 3 0 0.67 0.73 0.31 o -6 3 0 268.27 233.04 4.76 o -5 3 0 0.92 1.38 0.33 o -4 3 0 467.88 473.86 6.10 o -3 3 0 2233.40 2397.28 29.84 o -2 3 0 59.08 60.43 0.99 o -1 3 0 56.04 50.32 0.76 o 0 3 0 385.46 364.80 3.91 o 1 3 0 1158.14 1130.25 16.31 o 2 3 0 292.15 297.16 4.13 o 3 3 0 25.02 28.36 0.66 o 4 3 0 2.72 3.82 0.27 o 5 3 0 33.09 33.15 0.85 o 6 3 0 25.18 26.92 1.15 o -8 4 0 50.42 39.88 1.49 o -7 4 0 1.42 1.84 0.37 o -6 4 0 282.36 289.39 5.74 o -5 4 0 147.12 142.02 2.08 o -4 4 0 30.83 34.29 1.04 o -3 4 0 360.03 332.05 4.33 o -2 4 0 30.45 38.32 0.69 o -1 4 0 1135.59 1216.91 15.20 o 0 4 0 937.10 1018.84 10.72 o 1 4 0 17.92 22.24 0.37 o 2 4 0 46.45 47.69 0.92 o 3 4 0 254.37 262.42 3.80 o 4 4 0 41.02 41.84 0.95 o 5 4 0 70.47 75.37 1.49 o -8 5 0 42.20 42.52 1.56 o -7 5 0 30.91 24.85 1.05 o -6 5 0 13.00 12.65 0.71 o -5 5 0 0.17 0.86 0.29 o -4 5 0 7.91 9.24 0.32 o -3 5 0 92.26 97.34 1.46 o -2 5 0 231.48 241.16 3.23 o -1 5 0 27.67 29.08 0.58 o 0 5 0 79.17 90.55 1.13 o 1 5 0 221.54 228.64 3.30 o 2 5 0 175.43 173.04 2.63 o 3 5 0 34.87 34.91 0.84 o 4 5 0 54.33 58.93 1.24 o 5 5 0 43.33 42.09 1.54 o -7 6 0 0.04 -0.01 0.26 o -6 6 0 87.46 85.23 2.17 o -5 6 0 126.17 118.42 1.83 o -4 6 0 116.15 111.48 1.71 o -3 6 0 75.91 86.01 1.37 o -2 6 0 21.88 23.96 0.54 o -1 6 0 164.16 167.91 2.38 o 0 6 0 98.01 110.63 1.80 o 1 6 0 161.96 144.95 2.27 o 2 6 0 49.34 47.73 1.01 o 3 6 0 298.05 296.42 6.14 o 4 6 0 83.23 77.93 2.27 o 5 6 0 12.85 15.49 0.96 o -7 7 0 11.54 9.64 0.67 o -6 7 0 0.08 3.36 0.41 o -5 7 0 0.00 0.51 0.15 o -4 7 0 21.52 23.83 0.61 o -3 7 0 64.10 68.39 1.19 o -2 7 0 89.45 94.33 2.25 o -1 7 0 148.21 129.76 2.95 o 0 7 0 153.33 152.44 2.41 o 1 7 0 337.29 337.15 4.86 o 2 7 0 184.75 186.66 4.24 o 3 7 0 0.01 -0.17 0.26 o 4 7 0 1.14 0.49 0.33 o -7 8 0 3.25 3.34 0.46 o -6 8 0 4.06 4.46 0.46 o -5 8 0 1.90 3.34 0.30 o -4 8 0 54.34 56.25 1.09 o -3 8 0 137.10 130.97 3.00 o -2 8 0 32.87 33.74 1.19 o -1 8 0 354.78 355.12 7.09 o 0 8 0 61.75 70.39 2.04 o 1 8 0 6.19 6.89 0.62 o 2 8 0 1.74 0.45 0.31 o 3 8 0 13.40 13.66 0.95 o -6 9 0 1.30 1.41 0.34 o -5 9 0 68.25 75.25 2.05 o -4 9 0 4.67 5.04 0.51 o -3 9 0 114.39 123.43 2.97 o -2 9 0 76.95 80.99 2.22 o -1 9 0 5.80 4.52 0.52 o 0 9 0 58.20 46.22 1.65 o 1 9 0 15.22 16.54 0.98 o 2 9 0 4.28 5.36 0.65 o -5 10 0 47.47 54.01 1.74 o -4 10 0 26.74 27.93 1.17 o -3 10 0 50.08 42.93 1.53 o -2 10 0 24.95 18.77 0.99 o -1 10 0 17.99 22.05 1.11 o 0 10 0 7.40 7.49 0.70 o 0 -10 1 6.66 5.61 0.65 o 1 -10 1 6.39 9.17 0.75 o 2 -10 1 0.56 0.33 0.29 o 3 -10 1 2.51 3.60 0.49 o 4 -10 1 1.95 1.72 0.41 o -2 -9 1 14.94 15.19 0.98 o -1 -9 1 14.68 14.69 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4.63 4.23 0.41 o 6 -6 1 23.80 22.84 0.97 o 7 -6 1 31.51 31.80 1.27 o -5 -5 1 3.11 3.37 0.51 o -4 -5 1 4.18 4.40 0.52 o -3 -5 1 81.56 77.87 1.40 o -2 -5 1 16.03 15.48 0.48 o -1 -5 1 296.03 271.61 3.04 o 0 -5 1 185.43 168.23 2.74 o 1 -5 1 221.09 236.23 3.20 o 2 -5 1 23.44 21.79 0.50 o 3 -5 1 7.90 7.31 0.37 o 4 -5 1 3.37 3.90 0.76 o 5 -5 1 16.60 18.70 0.79 o 6 -5 1 1.99 1.23 0.31 o 7 -5 1 1.01 1.53 0.37 o -6 -4 1 0.08 -0.18 0.26 o -5 -4 1 57.70 56.46 1.77 o -4 -4 1 32.09 31.01 0.77 o -3 -4 1 24.66 22.40 1.27 o -2 -4 1 119.99 116.64 2.13 o -1 -4 1 284.96 311.76 3.41 o 0 -4 1 152.90 149.53 2.08 o 1 -4 1 55.10 64.66 1.02 o 2 -4 1 6.89 5.37 0.38 o 3 -4 1 36.38 42.42 0.93 o 4 -4 1 110.34 110.98 1.68 o 5 -4 1 10.15 9.77 0.56 o 6 -4 1 0.06 -0.04 0.26 o 7 -4 1 0.00 1.22 0.33 o 8 -4 1 7.37 8.11 0.74 o -6 -3 1 0.16 0.15 0.25 o -5 -3 1 18.12 16.84 0.57 o -4 -3 1 94.22 95.49 1.63 o -3 -3 1 106.86 94.59 1.54 o -2 -3 1 90.59 97.32 1.51 o -1 -3 1 35.99 46.51 0.62 o 0 -3 1 47.92 56.74 1.51 o 1 -3 1 119.41 125.42 1.72 o 2 -3 1 196.47 184.81 4.10 o 3 -3 1 0.07 0.37 0.17 o 4 -3 1 119.39 121.41 1.74 o 5 -3 1 34.32 37.83 1.17 o 6 -3 1 0.88 0.95 0.31 o 7 -3 1 61.26 51.10 1.63 o 8 -3 1 39.76 34.75 1.38 o -6 -2 1 3.12 2.58 0.40 o -5 -2 1 31.55 31.74 1.13 o -4 -2 1 90.29 92.24 2.18 o -3 -2 1 349.16 337.77 6.42 o -2 -2 1 50.75 60.78 5.27 o -1 -2 1 226.32 222.41 2.42 o 0 -2 1 234.57 196.64 2.66 o 1 -2 1 502.94 509.50 6.41 o 2 -2 1 101.59 104.45 1.42 o 3 -2 1 1.07 0.88 0.09 o 4 -2 1 79.46 75.77 1.16 o 5 -2 1 359.67 343.04 6.53 o 6 -2 1 263.04 236.34 4.81 o 7 -2 1 11.88 10.38 0.70 o -7 -1 1 7.65 8.86 0.61 o -6 -1 1 6.44 7.05 0.37 o -5 -1 1 64.61 68.97 1.80 o -4 -1 1 102.55 110.61 2.46 o -3 -1 1 74.91 88.80 1.96 o -2 -1 1 0.05 0.70 0.13 o -1 -1 1 261.66 254.10 3.27 o 0 -1 1 860.35 835.34 27.00 o 1 -1 1 602.96 608.22 10.73 o 2 -1 1 8.64 8.74 0.20 o 3 -1 1 431.41 429.43 5.47 o 4 -1 1 580.91 580.47 7.39 o 5 -1 1 16.82 17.18 0.71 o 6 -1 1 2.05 1.54 0.31 o 7 -1 1 0.02 0.02 0.25 o -8 0 1 1.21 1.70 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63.01 57.81 1.00 o -3 5 1 16.10 13.61 0.37 o -2 5 1 176.99 184.27 2.78 o -1 5 1 0.18 0.25 0.07 o 0 5 1 63.90 77.71 1.31 o 1 5 1 18.56 20.15 0.54 o 2 5 1 29.19 31.76 0.76 o 3 5 1 61.96 61.28 1.23 o 4 5 1 12.56 12.03 0.52 o 5 5 1 19.43 21.18 1.02 o -8 6 1 0.92 0.90 0.35 o -7 6 1 3.09 3.24 0.43 o -6 6 1 1.04 1.41 0.19 o -5 6 1 5.55 5.34 0.29 o -4 6 1 234.25 221.94 3.08 o -3 6 1 93.48 91.02 1.47 o -2 6 1 37.01 43.74 1.56 o -1 6 1 212.14 218.65 4.64 o 1 6 1 39.11 32.27 0.77 o 2 6 1 9.92 7.68 0.39 o 3 6 1 117.80 114.74 2.01 o 4 6 1 45.22 48.92 1.70 o -7 7 1 0.11 -0.03 0.24 o -6 7 1 5.94 6.52 0.35 o -5 7 1 2.74 1.92 0.21 o -4 7 1 30.68 28.76 1.24 o -3 7 1 12.14 13.83 0.43 o -2 7 1 4.27 3.53 0.37 o -1 7 1 1.38 3.08 0.37 o 0 7 1 15.40 13.92 0.49 o 1 7 1 77.45 56.33 1.16 o 2 7 1 130.64 123.68 2.62 o 3 7 1 7.39 8.62 0.70 o 4 7 1 0.10 0.48 0.33 o -7 8 1 7.08 6.26 0.56 o -6 8 1 0.98 0.40 0.17 o -5 8 1 28.29 31.39 0.76 o -4 8 1 18.11 20.33 0.87 o -3 8 1 6.40 5.04 0.46 o -2 8 1 31.92 31.47 1.15 o -1 8 1 3.16 1.40 0.33 o 0 8 1 223.24 200.38 4.98 o 1 8 1 0.22 0.24 0.38 o 2 8 1 1.45 1.53 0.41 o 3 8 1 4.95 6.41 0.68 o -5 9 1 0.24 0.39 0.26 o -4 9 1 95.82 99.91 2.52 o -3 9 1 0.03 0.24 0.27 o -2 9 1 103.58 88.22 2.37 o -1 9 1 8.64 8.71 0.69 o 0 9 1 12.71 12.82 0.54 o 1 9 1 0.71 0.33 0.32 o -5 10 1 5.11 5.68 0.58 o -4 10 1 8.09 6.85 0.65 o -3 10 1 14.58 14.02 0.84 o -2 10 1 0.02 0.14 0.27 o -1 10 1 0.38 0.27 0.30 o 0 10 1 3.66 3.44 0.54 o 0 -10 2 0.61 1.26 0.40 o 1 -10 2 0.42 0.85 0.37 o 2 -10 2 1.49 2.12 0.44 o 3 -10 2 13.03 14.48 0.84 o -2 -9 2 1.95 3.51 0.56 o -1 -9 2 12.64 10.41 0.79 o 0 -9 2 2.27 2.70 0.45 o 1 -9 2 0.81 1.74 0.40 o 2 -9 2 19.07 17.55 0.90 o 3 -9 2 39.87 46.13 1.51 o 4 -9 2 0.11 -0.26 0.28 o 5 -9 2 0.06 0.58 0.33 o -3 -8 2 11.96 10.16 0.81 o -2 -8 2 1.19 0.20 0.26 o -1 -8 2 2.78 1.40 0.37 o 0 -8 2 116.53 115.49 2.89 o 1 -8 2 2.56 3.34 0.43 o 2 -8 2 27.09 26.37 1.03 o 3 -8 2 42.72 45.59 0.99 o 4 -8 2 1.30 1.54 0.33 o 5 -8 2 8.08 6.78 0.57 o 6 -8 2 3.81 3.28 0.46 o -4 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