#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/78/2227888.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227888_Fobs loop_ _publ_author_name 'Bu, Dong' 'Zhang, Ai-yun' 'Zhao, Dan' _publ_section_title ; Biphenyl-2,2',4,4'-tetracarboxylic acid monohydrate ; _journal_coeditor_code PK2260 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2626 _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 106.013 _cell_angle_beta 100.098 _cell_angle_gamma 96.753 _cell_length_a 7.1765 _cell_length_b 9.4677 _cell_length_c 11.9301 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file pk2260Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.86 _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 2527.91 2518.65 26.68 o 2 0 0 672.73 660.27 7.24 o 3 0 0 1487.82 1614.75 16.00 o 4 0 0 13.17 13.32 0.25 o 5 0 0 108.99 113.11 1.11 o 6 0 0 1.75 4.51 0.41 o 7 0 0 1.10 1.85 0.41 o 8 0 0 0.87 0.86 0.41 o -8 1 0 35.52 31.45 0.99 o -7 1 0 90.97 82.50 1.82 o -6 1 0 44.94 38.21 0.93 o -5 1 0 26.03 24.41 0.51 o -4 1 0 0.09 3.23 0.12 o -3 1 0 0.77 0.51 0.18 o -2 1 0 199.09 193.99 1.71 o -1 1 0 1632.77 1540.27 18.88 o 0 1 0 443.03 613.02 7.37 o 1 1 0 266.96 261.01 2.82 o 2 1 0 514.27 516.68 4.47 o 3 1 0 617.58 632.97 5.63 o 4 1 0 60.09 52.44 0.58 o 5 1 0 3.64 2.28 0.20 o 6 1 0 147.36 150.51 1.64 o 7 1 0 39.99 32.98 0.90 o 8 1 0 5.24 6.56 1.00 o -8 2 0 0.64 0.81 0.55 o -7 2 0 7.45 10.13 0.58 o -6 2 0 39.95 43.79 0.74 o -5 2 0 4.33 4.09 0.24 o -4 2 0 7.75 4.77 0.20 o -3 2 0 1590.91 1596.42 13.50 o -2 2 0 338.49 316.77 2.71 o -1 2 0 3034.80 2906.88 25.54 o 0 2 0 641.87 516.08 4.72 o 1 2 0 669.38 611.95 4.50 o 2 2 0 214.17 174.17 1.77 o 3 2 0 184.78 187.61 2.46 o 4 2 0 468.03 453.46 4.20 o 5 2 0 52.82 52.05 0.71 o 6 2 0 16.59 13.21 0.39 o 7 2 0 18.72 17.19 0.54 o -8 3 0 108.84 115.48 2.57 o -7 3 0 48.24 49.08 1.15 o -6 3 0 39.85 43.63 0.80 o -5 3 0 13.67 13.22 0.39 o -4 3 0 182.07 192.77 1.82 o -3 3 0 46.50 63.57 0.68 o -2 3 0 984.14 967.54 7.04 o -1 3 0 615.71 604.63 4.31 o 0 3 0 305.53 263.17 2.14 o 1 3 0 166.01 189.29 1.44 o 2 3 0 1.74 2.17 0.08 o 3 3 0 199.27 173.09 1.72 o 4 3 0 74.33 69.91 0.85 o 5 3 0 101.81 92.91 1.24 o 6 3 0 35.41 36.96 0.98 o 7 3 0 13.40 12.96 0.56 o -8 4 0 9.97 11.15 0.91 o -7 4 0 5.41 3.84 0.39 o -6 4 0 29.42 29.49 0.71 o -5 4 0 0.03 0.00 0.17 o -4 4 0 43.71 52.87 0.71 o -3 4 0 908.20 961.88 7.61 o -2 4 0 1234.66 1330.49 9.70 o -1 4 0 34.89 26.15 0.24 o 0 4 0 55.41 47.92 0.39 o 1 4 0 862.47 750.17 4.81 o 2 4 0 154.37 145.57 1.37 o 3 4 0 697.45 708.09 6.42 o 4 4 0 136.03 137.01 1.65 o 5 4 0 33.78 36.72 0.73 o 6 4 0 43.63 43.22 0.87 o 7 4 0 0.31 1.69 0.35 o -8 5 0 3.23 3.12 0.81 o -7 5 0 7.26 8.95 0.44 o -6 5 0 23.99 23.57 0.57 o -5 5 0 10.70 8.63 0.39 o -4 5 0 9.50 9.90 0.34 o -3 5 0 14.34 10.96 0.30 o -2 5 0 15.56 15.21 0.22 o -1 5 0 100.22 95.93 0.66 o 0 5 0 108.33 122.52 0.90 o 1 5 0 516.93 533.74 3.47 o 2 5 0 21.02 18.51 0.30 o 3 5 0 280.36 286.71 3.10 o 4 5 0 522.11 519.41 5.75 o 5 5 0 17.04 16.06 0.51 o 6 5 0 21.86 17.26 0.59 o -7 6 0 150.18 152.69 2.51 o -6 6 0 47.90 49.40 1.12 o -5 6 0 17.22 13.49 0.43 o -4 6 0 16.99 21.49 0.47 o -3 6 0 168.04 179.24 1.73 o -2 6 0 13.82 10.12 0.23 o -1 6 0 100.84 103.27 0.72 o 0 6 0 170.92 173.21 1.26 o 1 6 0 104.34 96.41 1.04 o 2 6 0 54.43 58.49 0.69 o 3 6 0 95.64 96.93 1.35 o 4 6 0 13.83 13.71 0.48 o 5 6 0 9.33 9.02 0.44 o 6 6 0 12.58 13.30 0.63 o -7 7 0 22.79 25.05 0.94 o -6 7 0 85.91 90.90 1.40 o -5 7 0 60.67 47.98 0.80 o -4 7 0 4.28 6.41 0.33 o -3 7 0 145.38 148.84 1.51 o -2 7 0 5.37 6.29 0.23 o -1 7 0 60.50 68.45 0.56 o 0 7 0 12.50 12.69 0.23 o 1 7 0 90.87 94.00 1.00 o 2 7 0 20.29 20.46 0.46 o 3 7 0 276.27 278.59 3.31 o 4 7 0 92.28 92.20 1.39 o 5 7 0 0.74 0.31 0.24 o -6 8 0 1.26 3.09 0.45 o -5 8 0 15.87 16.21 0.84 o -4 8 0 21.70 21.49 0.53 o -3 8 0 33.59 34.65 0.57 o -2 8 0 13.48 14.75 0.40 o -1 8 0 24.16 24.12 0.38 o 0 8 0 378.06 406.75 3.40 o 1 8 0 532.37 544.31 4.91 o 2 8 0 6.90 7.50 0.33 o 3 8 0 73.05 69.78 1.17 o 4 8 0 1.58 0.78 0.29 o -5 9 0 0.60 0.00 0.33 o -4 9 0 4.94 2.95 0.37 o -3 9 0 32.35 38.01 0.63 o -2 9 0 13.69 14.84 0.42 o -1 9 0 7.32 10.32 0.46 o 0 9 0 3.06 2.95 0.39 o 1 9 0 45.29 50.62 1.12 o 2 9 0 1.77 2.44 0.30 o 3 9 0 4.64 4.41 0.37 o -4 10 0 5.17 6.28 0.43 o -3 10 0 46.42 50.79 0.85 o -2 10 0 2.93 1.75 0.33 o -1 10 0 14.64 15.42 0.85 o 0 10 0 12.62 17.68 0.91 o 1 10 0 13.46 12.70 0.60 o 1 -11 1 15.01 19.41 1.21 o -2 -10 1 0.00 0.00 0.29 o -1 -10 1 7.99 6.90 0.48 o 0 -10 1 0.00 0.00 0.35 o 1 -10 1 12.47 15.03 1.35 o 2 -10 1 2.93 1.43 0.40 o 3 -10 1 0.84 0.00 0.29 o 4 -10 1 40.51 48.67 0.96 o -3 -9 1 0.05 0.00 0.21 o -2 -9 1 15.13 15.70 0.60 o -1 -9 1 23.19 25.43 0.70 o 0 -9 1 1.00 1.39 0.24 o 1 -9 1 43.41 49.96 1.05 o 2 -9 1 154.86 149.73 1.98 o 3 -9 1 96.58 93.58 1.35 o 4 -9 1 10.00 8.85 0.44 o 5 -9 1 4.79 5.29 0.39 o -4 -8 1 51.69 55.52 1.03 o -3 -8 1 98.90 96.47 1.44 o -2 -8 1 7.43 7.80 0.37 o -1 -8 1 35.73 42.81 0.78 o 0 -8 1 2.85 2.43 0.20 o 1 -8 1 566.29 587.54 4.80 o 2 -8 1 252.35 233.24 2.06 o 3 -8 1 2.31 1.45 0.24 o 4 -8 1 10.49 9.04 0.41 o 5 -8 1 20.87 16.93 0.60 o 6 -8 1 16.58 16.19 0.60 o -5 -7 1 11.07 12.46 0.53 o -4 -7 1 0.69 0.07 0.21 o -3 -7 1 22.92 23.41 0.59 o -2 -7 1 10.48 8.63 0.44 o -1 -7 1 51.79 53.68 0.65 o 0 -7 1 71.76 79.36 0.68 o 1 -7 1 385.22 387.30 2.74 o 2 -7 1 95.64 92.81 1.01 o 3 -7 1 164.11 157.55 1.71 o 4 -7 1 40.41 38.12 0.76 o 5 -7 1 0.84 1.91 0.30 o 6 -7 1 18.30 17.06 0.60 o 7 -7 1 10.69 10.84 0.56 o -6 -6 1 5.05 4.74 0.53 o -5 -6 1 22.43 22.86 0.66 o -4 -6 1 269.32 267.65 3.17 o -3 -6 1 181.72 190.95 2.33 o -2 -6 1 10.42 9.60 0.30 o -1 -6 1 70.86 81.08 0.72 o 0 -6 1 222.86 243.74 1.58 o 1 -6 1 82.82 77.33 0.58 o 2 -6 1 438.01 434.22 3.31 o 3 -6 1 13.48 20.32 0.43 o 4 -6 1 26.29 28.47 0.60 o 5 -6 1 212.94 216.02 2.87 o 6 -6 1 29.10 31.98 0.75 o 7 -6 1 27.54 26.87 0.82 o -6 -5 1 1.50 1.32 0.30 o -5 -5 1 0.00 0.00 0.21 o -4 -5 1 520.75 503.44 5.55 o -3 -5 1 100.63 103.47 1.22 o -2 -5 1 139.56 127.92 1.21 o -1 -5 1 670.70 733.06 5.22 o 0 -5 1 129.19 120.80 0.83 o 1 -5 1 7.48 9.43 0.17 o 2 -5 1 295.80 282.74 2.05 o 3 -5 1 8.06 6.63 0.21 o 4 -5 1 0.40 0.99 0.60 o 5 -5 1 0.47 0.67 0.93 o 6 -5 1 26.68 27.53 1.15 o 7 -5 1 17.52 17.05 0.65 o -7 -4 1 110.06 123.36 1.81 o -6 -4 1 1.36 1.56 0.39 o -5 -4 1 5.37 4.30 0.33 o -4 -4 1 10.95 9.63 0.34 o -3 -4 1 74.24 73.55 0.86 o -2 -4 1 133.91 130.59 1.22 o -1 -4 1 1218.56 1395.02 9.68 o 0 -4 1 153.47 173.81 1.24 o 1 -4 1 85.20 87.79 0.56 o 2 -4 1 2160.95 2234.64 17.36 o 3 -4 1 172.75 194.04 2.35 o 4 -4 1 4.72 4.17 0.29 o 5 -4 1 6.04 4.82 0.35 o 6 -4 1 137.74 142.69 1.93 o 7 -4 1 31.41 31.29 0.90 o 8 -4 1 16.59 15.50 0.95 o -7 -3 1 4.07 4.32 0.36 o -6 -3 1 3.23 3.00 0.30 o -5 -3 1 137.82 125.99 1.56 o -4 -3 1 19.32 16.11 0.31 o -3 -3 1 5.47 10.17 0.28 o -2 -3 1 220.38 200.83 2.03 o -1 -3 1 370.32 391.52 3.40 o 0 -3 1 34.80 28.43 0.26 o 1 -3 1 51.64 42.32 0.59 o 2 -3 1 455.54 498.50 4.29 o 3 -3 1 76.66 59.68 0.73 o 4 -3 1 616.78 622.85 6.02 o 5 -3 1 75.20 68.87 0.94 o 6 -3 1 10.57 12.46 0.44 o 7 -3 1 75.71 73.11 1.81 o 8 -3 1 157.90 171.69 4.71 o -8 -2 1 12.96 14.55 1.28 o -7 -2 1 30.24 30.69 0.72 o 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99.30 98.13 1.26 o -5 5 1 0.20 0.20 0.25 o -4 5 1 330.43 347.51 2.87 o -3 5 1 129.61 133.82 1.18 o -2 5 1 1.04 3.65 0.14 o -1 5 1 49.19 45.03 0.44 o 0 5 1 37.81 35.77 0.35 o 1 5 1 38.41 43.01 0.45 o 2 5 1 11.49 11.17 0.24 o 3 5 1 36.80 40.68 0.61 o 4 5 1 132.24 122.36 1.67 o 5 5 1 0.22 0.87 0.23 o 6 5 1 0.10 0.03 0.24 o -7 6 1 17.12 21.86 0.62 o -6 6 1 0.37 0.00 0.22 o -5 6 1 24.84 29.06 0.60 o -4 6 1 81.18 74.81 0.91 o -3 6 1 32.08 35.33 0.47 o -2 6 1 51.94 60.92 0.55 o -1 6 1 307.23 309.84 2.14 o 0 6 1 28.32 31.57 0.46 o 1 6 1 45.83 47.37 0.44 o 2 6 1 0.12 0.43 0.11 o 3 6 1 84.27 81.83 1.08 o 4 6 1 47.06 48.58 0.90 o 5 6 1 6.73 6.61 0.41 o -7 7 1 0.06 0.00 0.30 o -6 7 1 46.14 35.43 0.71 o -5 7 1 6.34 6.35 0.34 o -4 7 1 73.18 65.12 0.84 o -3 7 1 0.02 0.02 0.15 o -2 7 1 45.29 41.28 0.51 o -1 7 1 6.18 7.33 0.20 o 0 7 1 835.43 866.11 5.74 o 1 7 1 7.92 7.99 0.25 o 2 7 1 86.70 90.07 1.16 o 3 7 1 308.34 319.62 3.34 o 4 7 1 23.12 24.02 0.66 o 5 7 1 2.86 2.22 0.38 o -6 8 1 0.01 0.00 0.26 o -5 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