#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105075.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_2105075_Fobs loop_ _publ_author_name 'Mocilac, Pavle' 'Donnelly, Katie' 'Gallagher, John F.' _publ_section_title ; Structural systematics and conformational analyses of a 3 \\times 3 isomer grid of fluoro-N-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships ; _journal_coeditor_code GP5047 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 189 _journal_page_last 203 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.238 _cell_angle_gamma 90.000 _cell_length_a 5.7961 _cell_length_b 11.3050 _cell_length_c 15.2384 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7619 _cod_data_source_file gp5047Fmp-10-126sup3.hkl _cod_data_source_block Fmp-10-126 #BEGIN Tags that were not found in dictionaries: _shelx_title '10-126 is Fmp [P21/c] RT with Mo = 40kV30mA to 0.80\%A' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.68 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 801.86 850.92 5.70 o 2 0 0 13.60 12.97 0.56 o 3 0 0 77.27 73.65 1.68 o 4 0 0 474.24 428.09 4.11 o 5 0 0 1.01 0.86 0.22 o 6 0 0 76.86 80.19 2.34 o 7 0 0 4.82 4.65 0.66 o 1 1 0 228.45 201.16 2.31 o 2 1 0 1217.58 1139.78 3.03 o 3 1 0 0.08 0.69 0.33 o 4 1 0 37.36 41.25 0.72 o 5 1 0 109.72 106.13 1.48 o 6 1 0 108.42 105.99 1.96 o 7 1 0 0.10 0.50 0.25 o 0 2 0 169.48 167.84 1.54 o 1 2 0 48.32 53.88 1.18 o 2 2 0 125.76 124.68 0.86 o 3 2 0 143.28 138.21 1.14 o 4 2 0 1.83 1.85 0.17 o 5 2 0 351.58 356.38 3.11 o 6 2 0 0.43 0.27 0.19 o 7 2 0 0.00 -0.21 0.29 o 1 3 0 2.43 4.60 0.19 o 2 3 0 630.56 616.91 2.19 o 3 3 0 8.63 13.61 0.64 o 4 3 0 60.44 64.21 1.01 o 5 3 0 335.86 335.36 3.50 o 6 3 0 6.97 6.39 0.56 o 7 3 0 0.04 -0.41 0.41 o 0 4 0 5.15 7.25 0.24 o 1 4 0 852.35 900.43 4.33 o 2 4 0 14.77 13.63 0.38 o 3 4 0 342.33 404.03 2.16 o 4 4 0 3.64 3.47 0.29 o 5 4 0 8.17 8.60 0.49 o 6 4 0 0.05 0.17 0.33 o 1 5 0 1261.44 1248.54 2.81 o 2 5 0 511.19 492.41 2.41 o 3 5 0 231.72 244.70 1.84 o 4 5 0 22.01 24.26 0.81 o 5 5 0 1.56 0.94 0.24 o 6 5 0 33.12 34.15 1.66 o 7 5 0 1.90 2.15 0.75 o 0 6 0 837.16 794.29 3.01 o 1 6 0 246.94 225.09 1.28 o 2 6 0 0.06 0.40 0.11 o 3 6 0 15.80 18.90 0.55 o 4 6 0 21.61 22.22 0.92 o 5 6 0 15.22 12.49 0.76 o 6 6 0 26.68 30.19 1.59 o 1 7 0 17.63 17.63 0.41 o 2 7 0 86.40 74.92 1.13 o 3 7 0 3.24 5.91 0.39 o 4 7 0 11.05 9.26 0.63 o 5 7 0 0.02 0.05 0.24 o 6 7 0 3.40 3.31 0.57 o 0 8 0 393.99 385.09 2.64 o 1 8 0 0.00 0.14 0.11 o 2 8 0 196.44 202.82 2.40 o 3 8 0 0.19 0.53 0.31 o 4 8 0 32.47 23.70 1.03 o 5 8 0 113.78 108.63 2.36 o 6 8 0 0.64 2.19 0.52 o 1 9 0 82.69 77.72 1.10 o 2 9 0 4.09 2.68 0.34 o 3 9 0 4.75 5.43 0.50 o 4 9 0 195.19 191.12 3.00 o 5 9 0 114.97 120.38 2.59 o 0 10 0 56.13 53.56 1.21 o 1 10 0 2.97 3.52 0.32 o 2 10 0 33.59 34.65 1.16 o 3 10 0 7.81 6.59 0.72 o 4 10 0 67.43 64.96 1.82 o 5 10 0 0.04 0.31 0.36 o 1 11 0 0.75 1.00 0.29 o 2 11 0 43.14 41.98 1.71 o 3 11 0 46.63 43.90 1.85 o 4 11 0 2.61 0.36 0.36 o 0 12 0 685.39 698.42 5.62 o 1 12 0 8.87 8.35 0.57 o 2 12 0 1.51 1.51 0.58 o 3 12 0 1.89 2.30 0.48 o 1 13 0 4.47 6.05 0.45 o 2 13 0 163.04 173.07 3.81 o 3 13 0 15.73 17.70 1.84 o 0 14 0 27.98 27.14 2.22 o 1 14 0 1.46 1.40 0.37 o 2 14 0 0.19 0.53 0.49 o -7 1 1 0.01 0.36 0.22 o -6 1 1 7.13 7.17 0.62 o -5 1 1 1026.64 1020.36 4.64 o -4 1 1 3.02 2.68 0.21 o -3 1 1 21.52 26.71 0.52 o -2 1 1 0.07 0.62 0.08 o -1 1 1 1072.07 1068.56 8.07 o 1 1 1 1340.43 1276.42 10.30 o 2 1 1 64.85 62.02 0.76 o 3 1 1 1077.58 1104.19 3.06 o 4 1 1 470.77 448.19 2.40 o 5 1 1 38.11 36.13 0.88 o 6 1 1 27.00 25.35 0.84 o 7 1 1 6.31 7.87 0.60 o -7 2 1 8.46 9.45 0.65 o -6 2 1 3.40 2.66 0.36 o -5 2 1 15.72 13.57 0.64 o -4 2 1 16.17 16.84 0.52 o -3 2 1 46.85 53.98 0.74 o -2 2 1 202.51 197.77 1.20 o -1 2 1 495.19 525.33 3.81 o 0 2 1 76.26 71.33 0.95 o 1 2 1 4254.96 4193.35 12.91 o 2 2 1 18.07 17.20 0.37 o 3 2 1 97.89 104.98 0.89 o 4 2 1 1.75 0.53 0.12 o 5 2 1 124.67 123.62 1.63 o 6 2 1 11.46 11.04 0.73 o 7 2 1 4.16 3.65 0.51 o -7 3 1 0.34 0.05 0.29 o -6 3 1 28.76 28.21 0.99 o -5 3 1 9.93 10.18 0.48 o -4 3 1 611.19 639.07 3.30 o -3 3 1 207.89 241.01 1.93 o -2 3 1 94.81 94.60 0.96 o -1 3 1 429.61 430.11 2.12 o 0 3 1 516.32 534.51 2.79 o 1 3 1 691.20 674.28 2.57 o 2 3 1 1962.95 2032.93 11.10 o 3 3 1 663.39 698.18 2.86 o 4 3 1 16.43 12.72 0.48 o 5 3 1 11.09 13.58 0.73 o 6 3 1 0.21 -0.17 0.21 o 7 3 1 2.96 4.32 0.65 o -6 4 1 28.52 28.07 1.16 o -5 4 1 9.24 7.80 0.48 o -4 4 1 17.80 19.41 0.66 o -3 4 1 184.36 201.28 1.59 o -2 4 1 63.99 65.88 1.05 o -1 4 1 226.45 263.10 2.17 o 0 4 1 1381.35 1321.41 3.61 o 1 4 1 444.04 430.77 1.77 o 2 4 1 413.64 495.04 2.05 o 3 4 1 488.22 466.66 2.22 o 4 4 1 173.46 176.15 1.73 o 5 4 1 1.11 0.99 0.23 o 6 4 1 51.48 48.88 1.94 o 7 4 1 0.01 -0.26 0.45 o -6 5 1 123.64 134.25 3.69 o -5 5 1 27.76 25.31 0.87 o -4 5 1 16.92 18.15 0.67 o -3 5 1 7.03 6.91 0.38 o -2 5 1 940.92 1053.65 3.23 o -1 5 1 35.70 36.65 0.50 o 0 5 1 28.37 28.00 0.39 o 1 5 1 144.81 148.29 0.90 o 2 5 1 16.24 17.46 0.40 o 3 5 1 46.98 50.78 0.84 o 4 5 1 12.66 11.81 0.65 o 5 5 1 2.99 3.00 0.55 o 6 5 1 1.45 1.54 0.41 o 7 5 1 5.31 2.18 0.72 o -6 6 1 0.18 0.45 0.50 o -5 6 1 0.07 -0.22 0.22 o -4 6 1 9.78 5.89 0.41 o -3 6 1 13.58 15.54 0.51 o -2 6 1 84.18 79.95 1.06 o -1 6 1 144.34 151.57 1.15 o 0 6 1 13.48 14.05 0.30 o 1 6 1 1654.09 1712.93 3.69 o 2 6 1 15.76 18.20 0.51 o 3 6 1 38.66 39.70 0.91 o 4 6 1 291.63 274.11 3.21 o 5 6 1 66.42 64.85 1.71 o 6 6 1 0.37 0.47 0.29 o -6 7 1 0.01 -0.07 0.26 o -5 7 1 19.59 16.74 0.91 o -4 7 1 9.94 7.37 0.48 o -3 7 1 34.96 35.21 1.42 o -2 7 1 370.70 386.11 2.46 o -1 7 1 344.51 339.02 1.65 o 0 7 1 103.01 111.97 0.91 o 1 7 1 0.11 0.33 0.10 o 2 7 1 470.64 481.10 3.44 o 3 7 1 5.88 9.05 0.58 o 4 7 1 0.80 1.84 0.32 o 5 7 1 125.23 125.96 2.47 o 6 7 1 0.33 1.25 0.37 o -6 8 1 6.12 5.46 0.60 o -5 8 1 132.47 125.19 2.54 o -4 8 1 35.64 41.35 1.36 o -3 8 1 18.99 23.51 0.91 o -2 8 1 0.01 -0.01 0.14 o -1 8 1 261.70 269.31 1.45 o 0 8 1 1.14 2.64 0.18 o 1 8 1 0.00 0.07 0.17 o 2 8 1 99.31 100.46 1.86 o 3 8 1 89.49 85.77 1.78 o 4 8 1 11.14 10.17 0.68 o 5 8 1 23.75 19.70 1.02 o 6 8 1 2.28 3.19 0.59 o -5 9 1 2.21 2.65 0.47 o -4 9 1 103.60 92.44 2.11 o -3 9 1 0.49 -0.24 0.37 o -2 9 1 8.81 8.18 0.55 o -1 9 1 186.23 179.74 1.84 o 0 9 1 116.73 112.50 1.11 o 1 9 1 135.12 132.81 1.60 o 2 9 1 248.95 239.33 2.56 o 3 9 1 409.84 394.78 3.98 o 4 9 1 85.24 88.39 2.04 o 5 9 1 0.00 0.24 0.27 o -5 10 1 30.91 38.68 1.52 o -4 10 1 6.46 7.05 0.65 o -3 10 1 3.30 3.81 0.56 o -2 10 1 1.51 0.98 0.38 o -1 10 1 212.13 212.94 2.41 o 0 10 1 431.38 430.67 2.36 o 1 10 1 11.83 12.30 0.53 o 2 10 1 8.22 7.45 0.49 o 3 10 1 47.26 46.45 1.84 o 4 10 1 37.35 45.66 1.95 o 5 10 1 43.32 50.67 2.19 o -5 11 1 81.40 87.17 3.89 o -4 11 1 13.29 13.52 0.89 o -3 11 1 17.40 16.51 1.15 o -2 11 1 83.65 82.07 3.66 o -1 11 1 19.01 17.97 0.76 o 0 11 1 310.46 320.66 2.62 o 1 11 1 158.74 156.64 1.97 o 2 11 1 1.17 0.88 0.35 o 3 11 1 59.69 58.05 2.15 o 4 11 1 0.54 0.17 0.65 o -3 12 1 54.47 58.81 2.32 o -2 12 1 0.82 0.74 0.35 o -1 12 1 30.17 29.09 1.18 o 0 12 1 23.56 24.93 0.97 o 1 12 1 9.37 7.88 0.55 o 2 12 1 76.86 72.30 1.65 o 3 12 1 4.21 3.96 0.73 o -3 13 1 0.48 0.27 0.47 o -2 13 1 24.83 29.33 1.59 o -1 13 1 32.32 29.90 1.29 o 0 13 1 90.42 86.08 1.84 o 1 13 1 0.65 0.66 0.23 o 2 13 1 4.24 3.86 1.14 o -2 14 1 3.40 3.48 0.94 o -1 14 1 1.72 1.29 0.36 o 0 14 1 0.04 0.18 0.35 o 1 14 1 8.87 8.95 0.74 o 2 14 1 18.49 21.24 1.99 o -7 0 2 9.06 9.40 0.92 o -6 0 2 27.23 28.83 1.42 o -5 0 2 97.21 99.35 2.33 o -4 0 2 57.39 58.65 1.21 o -3 0 2 1.13 1.20 0.14 o -2 0 2 204.00 190.94 1.37 o -1 0 2 13221.03 12988.08 18.49 o 0 0 2 301.82 291.35 2.51 o 1 0 2 4996.14 5159.10 12.13 o 2 0 2 2.89 2.00 0.14 o 3 0 2 821.79 927.96 4.28 o 4 0 2 44.50 45.67 1.41 o 5 0 2 1.73 2.00 0.41 o 6 0 2 219.42 221.58 4.18 o 7 0 2 29.54 36.96 1.79 o -7 1 2 19.90 21.11 0.96 o -6 1 2 117.19 115.62 2.00 o -5 1 2 89.46 90.36 1.38 o -4 1 2 5.15 3.41 0.22 o -3 1 2 0.67 1.41 0.12 o -2 1 2 333.71 322.24 1.75 o -1 1 2 4742.68 4764.56 48.65 o 0 1 2 23.35 19.29 0.83 o 1 1 2 2101.50 2146.67 5.43 o 2 1 2 131.81 139.91 1.27 o 3 1 2 11.63 13.37 0.32 o 4 1 2 104.97 107.56 1.54 o 5 1 2 475.53 486.70 3.26 o 6 1 2 114.35 113.87 1.99 o 7 1 2 0.18 0.58 0.32 o -7 2 2 4.12 4.18 0.45 o -6 2 2 87.64 82.77 1.70 o -5 2 2 0.07 0.43 0.20 o -4 2 2 2.84 3.58 0.28 o -3 2 2 735.10 779.94 3.00 o -2 2 2 2338.52 2464.26 11.84 o -1 2 2 4425.02 4193.54 19.23 o 0 2 2 1135.93 1155.68 8.78 o 1 2 2 1786.28 1785.66 6.75 o 2 2 2 292.64 345.87 1.52 o 3 2 2 302.19 301.65 1.60 o 4 2 2 0.01 0.18 0.20 o 5 2 2 274.49 275.27 2.71 o 6 2 2 115.60 116.46 2.48 o 7 2 2 15.55 19.65 1.33 o -7 3 2 11.96 11.81 0.84 o -6 3 2 70.10 67.06 1.53 o -5 3 2 223.91 215.82 2.15 o -4 3 2 352.49 321.21 2.72 o -3 3 2 737.12 743.85 3.11 o -2 3 2 18.12 25.45 0.41 o -1 3 2 535.54 559.64 4.55 o 0 3 2 40.76 32.08 0.85 o 1 3 2 1439.17 1349.28 3.52 o 2 3 2 597.71 620.01 2.07 o 3 3 2 183.94 192.40 1.51 o 4 3 2 67.72 67.29 1.06 o 5 3 2 389.96 377.59 3.19 o 6 3 2 30.67 31.14 1.55 o 7 3 2 1.74 1.92 0.70 o -7 4 2 25.50 31.13 2.26 o -6 4 2 4.55 3.50 0.38 o -5 4 2 3.50 2.56 0.29 o -4 4 2 4.13 1.95 0.28 o -3 4 2 491.02 471.63 3.35 o -2 4 2 32.23 27.20 0.55 o -1 4 2 3.91 2.76 0.14 o 0 4 2 18.84 17.42 0.36 o 1 4 2 433.06 446.69 2.00 o 2 4 2 41.34 41.08 0.58 o 3 4 2 221.28 228.24 1.55 o 4 4 2 48.40 45.99 0.89 o 5 4 2 12.67 11.15 0.69 o 6 4 2 0.06 0.10 0.26 o 7 4 2 0.02 1.01 0.57 o -6 5 2 11.83 13.85 0.84 o -5 5 2 13.55 13.42 0.76 o -4 5 2 6.38 4.15 0.37 o -3 5 2 103.40 101.59 1.94 o -2 5 2 1152.38 1240.90 3.55 o -1 5 2 952.54 948.85 2.62 o 0 5 2 448.59 467.30 1.67 o 1 5 2 126.16 133.87 0.90 o 2 5 2 466.51 503.34 1.95 o 3 5 2 44.31 47.45 0.97 o 4 5 2 38.23 43.21 1.04 o 5 5 2 22.55 21.83 0.97 o 6 5 2 0.76 -0.16 0.29 o -6 6 2 15.55 16.62 0.96 o -5 6 2 10.99 11.01 0.60 o -4 6 2 1.60 0.46 0.23 o -3 6 2 80.74 81.87 1.31 o -2 6 2 51.16 45.29 0.83 o -1 6 2 219.85 213.07 1.25 o 0 6 2 14.74 16.77 0.33 o 1 6 2 15.46 18.42 0.46 o 2 6 2 11.85 17.26 0.54 o 3 6 2 74.56 73.08 1.49 o 4 6 2 0.70 0.66 0.26 o 5 6 2 0.53 0.27 0.22 o 6 6 2 0.09 0.39 0.34 o -6 7 2 4.29 5.64 0.59 o -5 7 2 23.88 21.60 1.02 o -4 7 2 47.75 40.12 1.35 o -3 7 2 9.26 9.61 0.48 o -2 7 2 108.58 101.94 1.41 o -1 7 2 41.17 31.74 0.52 o 0 7 2 7.10 7.60 0.25 o 1 7 2 65.51 72.26 0.99 o 2 7 2 104.81 113.39 1.71 o 3 7 2 32.72 34.92 1.09 o 4 7 2 103.80 94.91 1.98 o 5 7 2 6.49 7.69 0.65 o 6 7 2 13.15 13.91 0.91 o -6 8 2 0.84 1.83 0.48 o -5 8 2 30.14 27.23 1.20 o -4 8 2 221.45 235.35 2.70 o -3 8 2 350.20 352.92 3.53 o -2 8 2 78.25 77.67 1.30 o -1 8 2 77.89 78.38 0.87 o 0 8 2 220.22 202.78 1.49 o 1 8 2 33.88 30.76 0.73 o 2 8 2 51.21 51.55 1.14 o 3 8 2 20.12 23.65 1.01 o 4 8 2 81.74 78.22 1.85 o 5 8 2 2.47 2.95 0.41 o 6 8 2 4.33 4.72 0.69 o -5 9 2 4.85 5.43 0.57 o -4 9 2 9.77 9.77 0.72 o -3 9 2 70.72 65.15 1.60 o -2 9 2 11.31 9.53 0.78 o -1 9 2 4.49 5.15 0.31 o 0 9 2 173.97 176.59 1.50 o 1 9 2 348.43 347.72 2.62 o 2 9 2 0.22 0.05 0.19 o 3 9 2 34.88 31.13 1.44 o 4 9 2 20.97 21.82 1.32 o 5 9 2 0.02 -0.27 0.31 o -5 10 2 16.56 12.96 1.18 o -4 10 2 21.32 19.78 1.31 o -3 10 2 64.10 64.55 2.83 o -2 10 2 250.10 255.79 4.02 o -1 10 2 229.31 234.57 2.27 o 0 10 2 13.82 12.89 0.42 o 1 10 2 24.45 23.16 0.73 o 2 10 2 99.07 93.76 1.71 o 3 10 2 15.10 17.66 1.15 o 4 10 2 26.04 28.67 1.57 o 5 10 2 82.73 74.66 3.75 o -4 11 2 8.76 10.19 0.77 o -3 11 2 35.16 33.25 1.79 o -2 11 2 0.00 -0.06 0.33 o -1 11 2 221.98 226.70 3.10 o 0 11 2 39.57 44.65 0.96 o 1 11 2 258.10 253.83 2.84 o 2 11 2 37.16 37.29 1.13 o 3 11 2 22.60 23.28 1.47 o 4 11 2 0.06 0.05 0.32 o -3 12 2 12.90 14.49 1.12 o -2 12 2 0.76 0.67 0.31 o -1 12 2 30.37 31.76 1.24 o 0 12 2 31.16 33.47 1.11 o 1 12 2 55.99 57.01 1.16 o 2 12 2 3.65 3.32 0.38 o 3 12 2 43.00 43.20 1.93 o -3 13 2 66.32 71.85 3.63 o -2 13 2 5.67 5.56 0.72 o -1 13 2 29.11 29.34 1.56 o 0 13 2 0.55 1.15 0.36 o 1 13 2 33.50 36.41 1.07 o 2 13 2 1.57 1.78 0.46 o -2 14 2 4.89 5.04 0.99 o -1 14 2 7.12 6.92 0.84 o 0 14 2 4.60 5.23 0.72 o 1 14 2 20.56 20.01 1.32 o 2 14 2 9.61 13.35 1.64 o -7 1 3 0.56 0.44 0.27 o -6 1 3 151.24 150.29 2.28 o -5 1 3 130.29 130.24 1.90 o -4 1 3 14.68 16.41 0.52 o -3 1 3 173.93 195.98 1.22 o -2 1 3 511.13 492.58 1.87 o -1 1 3 825.48 856.09 4.91 o 0 1 3 1314.70 1314.93 7.06 o 1 1 3 61.63 56.70 0.59 o 2 1 3 1766.10 1765.62 4.66 o 3 1 3 209.48 246.06 1.66 o 4 1 3 0.52 0.31 0.22 o 5 1 3 0.25 0.18 0.20 o 6 1 3 1.46 1.35 0.33 o 7 1 3 0.21 0.33 0.59 o -7 2 3 4.99 2.69 0.36 o -6 2 3 2.53 1.97 0.28 o -5 2 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