#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105077.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_2105077_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 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.812 _cell_angle_gamma 90.000 _cell_length_a 13.9411 _cell_length_b 5.2040 _cell_length_c 15.0752 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7198 _[local]_cod_data_source_file gp5047Fpm_O-10-127sup6.hkl _[local]_cod_data_source_block Fpm_O-10-127 #BEGIN Tags that were not found in dictionaries: _shelx_title '10-127 = Fpm [P21/n] at RT with Mo = 40kV30mA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.20 _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 4 0 0 4874.99 4774.78 11.55 o 6 0 0 3.71 1.89 0.17 o 8 0 0 161.30 167.14 1.99 o 10 0 0 86.09 87.15 1.81 o 12 0 0 145.00 144.62 2.62 o 14 0 0 204.24 197.25 3.34 o 16 0 0 5.76 3.80 0.58 o 1 1 0 1845.06 1786.64 4.93 o 2 1 0 1969.62 2051.89 22.31 o 3 1 0 525.48 566.55 5.82 o 4 1 0 281.56 280.89 1.11 o 5 1 0 866.06 902.71 2.19 o 6 1 0 1283.46 1357.58 3.37 o 7 1 0 4.53 5.06 0.17 o 8 1 0 67.20 63.70 0.87 o 9 1 0 16.54 22.89 0.63 o 10 1 0 27.45 29.47 0.67 o 11 1 0 53.29 50.89 0.93 o 12 1 0 3.46 3.18 0.35 o 13 1 0 26.16 27.44 0.88 o 14 1 0 3.22 3.86 0.40 o 15 1 0 85.96 82.69 1.62 o 16 1 0 2.42 2.78 0.39 o 17 1 0 0.00 0.25 0.38 o 0 2 0 1518.26 1496.09 4.45 o 1 2 0 275.83 288.03 1.46 o 2 2 0 130.21 138.14 0.79 o 3 2 0 2231.69 2283.18 4.23 o 4 2 0 55.89 58.02 0.59 o 5 2 0 244.07 271.14 1.25 o 6 2 0 396.48 447.48 1.66 o 7 2 0 142.86 136.56 1.28 o 8 2 0 0.38 0.45 0.19 o 9 2 0 462.61 479.82 3.50 o 10 2 0 58.08 50.29 1.20 o 11 2 0 23.71 20.98 0.71 o 12 2 0 3.82 3.26 0.63 o 13 2 0 183.48 179.03 2.25 o 14 2 0 2.16 1.73 0.63 o 15 2 0 8.35 5.75 0.70 o 16 2 0 0.73 0.41 0.45 o 1 3 0 193.32 200.03 1.10 o 2 3 0 4.40 2.81 0.15 o 3 3 0 452.23 470.29 2.17 o 4 3 0 689.09 723.29 3.02 o 5 3 0 91.55 85.50 1.32 o 6 3 0 5.53 6.39 0.30 o 7 3 0 1.15 1.22 0.23 o 8 3 0 6.77 6.52 0.38 o 9 3 0 114.27 114.95 1.54 o 10 3 0 66.95 67.69 1.25 o 11 3 0 34.45 28.23 0.85 o 12 3 0 30.81 28.05 1.06 o 13 3 0 1.54 1.91 0.34 o 14 3 0 15.04 14.51 1.03 o 15 3 0 0.55 1.51 0.41 o 0 4 0 247.45 246.13 2.11 o 1 4 0 110.89 113.56 1.14 o 2 4 0 253.68 237.21 1.69 o 3 4 0 5.72 4.73 0.28 o 4 4 0 214.18 192.02 2.96 o 5 4 0 71.52 72.65 1.36 o 6 4 0 8.48 8.57 0.49 o 7 4 0 4.93 4.57 0.39 o 8 4 0 44.70 43.22 1.45 o 9 4 0 3.45 1.70 0.32 o 10 4 0 32.63 29.35 1.41 o 11 4 0 4.07 2.86 0.41 o 12 4 0 3.10 2.43 0.41 o 13 4 0 6.25 5.93 0.59 o 14 4 0 1.53 1.77 0.55 o 1 5 0 129.67 122.36 2.36 o 2 5 0 84.34 86.30 1.99 o 3 5 0 20.84 21.24 0.81 o 4 5 0 116.32 119.06 1.63 o 5 5 0 44.32 38.50 0.96 o 6 5 0 34.31 32.23 1.06 o 7 5 0 0.15 0.46 0.25 o 8 5 0 20.62 24.33 1.00 o 9 5 0 35.23 30.73 1.15 o 10 5 0 37.32 47.27 1.46 o 11 5 0 0.02 0.04 0.27 o 12 5 0 46.79 42.93 1.81 o 0 6 0 50.67 60.58 2.67 o 1 6 0 2.29 2.98 0.55 o 2 6 0 15.14 14.42 0.95 o 3 6 0 0.01 0.44 0.42 o 4 6 0 1.01 1.38 0.42 o 5 6 0 12.31 12.23 0.73 o 6 6 0 4.57 3.95 0.47 o 7 6 0 0.34 0.57 0.49 o 8 6 0 7.97 8.95 0.70 o 9 6 0 45.03 48.31 1.94 o -17 0 1 21.00 23.40 1.31 o -15 0 1 51.08 48.23 1.72 o -13 0 1 24.62 22.45 1.09 o -11 0 1 675.97 665.77 5.16 o -9 0 1 1.32 0.62 0.14 o -7 0 1 87.10 91.48 2.84 o -5 0 1 136.08 120.76 1.33 o 1 0 1 95.14 99.61 1.14 o 3 0 1 291.92 306.26 2.20 o 5 0 1 16.58 22.55 0.38 o 7 0 1 3.23 1.41 0.19 o 9 0 1 6.21 8.11 0.55 o 11 0 1 226.59 220.71 3.12 o 13 0 1 24.36 25.24 1.19 o 15 0 1 42.69 37.33 1.57 o -17 1 1 15.96 17.28 0.96 o -16 1 1 1.54 2.36 0.41 o -15 1 1 35.39 33.61 1.03 o -14 1 1 11.17 11.57 0.60 o -13 1 1 68.63 66.21 1.31 o -12 1 1 77.19 78.88 1.23 o -11 1 1 12.11 10.92 0.43 o -10 1 1 68.58 63.01 0.87 o -9 1 1 9.23 7.50 0.35 o -8 1 1 99.25 108.05 1.01 o -7 1 1 0.39 0.40 0.08 o -6 1 1 370.23 434.01 1.17 o -5 1 1 134.91 137.00 0.79 o -4 1 1 114.22 114.10 0.91 o -3 1 1 119.39 111.16 0.84 o -2 1 1 451.36 500.90 1.97 o -1 1 1 64.96 60.54 1.57 o 0 1 1 8308.33 7915.62 17.53 o 1 1 1 318.11 291.27 2.32 o 2 1 1 188.03 186.60 0.99 o 3 1 1 1888.02 1949.71 11.26 o 4 1 1 842.07 794.92 2.24 o 5 1 1 268.43 301.44 1.11 o 6 1 1 0.96 2.15 0.14 o 7 1 1 78.97 83.59 0.91 o 8 1 1 13.67 11.03 0.43 o 9 1 1 153.78 154.44 1.47 o 10 1 1 19.70 17.71 0.54 o 11 1 1 21.76 22.45 0.64 o 12 1 1 28.74 28.46 0.87 o 13 1 1 350.39 354.93 3.11 o 14 1 1 4.49 4.71 0.45 o 15 1 1 29.30 26.26 0.96 o 16 1 1 4.91 6.09 0.52 o -17 2 1 0.06 -0.54 0.60 o -16 2 1 22.74 25.23 1.51 o -15 2 1 26.83 30.41 1.19 o -14 2 1 3.94 3.79 0.39 o -13 2 1 0.13 -0.27 0.27 o -12 2 1 38.84 34.84 1.19 o -11 2 1 47.11 39.99 0.95 o -10 2 1 1.43 0.87 0.36 o -9 2 1 52.68 52.93 1.14 o -8 2 1 5.95 5.07 0.36 o -7 2 1 90.48 86.99 0.86 o -6 2 1 55.60 69.51 0.59 o -5 2 1 301.70 327.56 1.23 o -4 2 1 3.57 4.59 0.15 o -3 2 1 513.46 520.51 1.55 o -2 2 1 8.86 12.99 0.30 o -1 2 1 10.25 15.33 0.27 o 0 2 1 39.90 33.44 0.46 o 1 2 1 111.51 115.33 0.86 o 2 2 1 14.20 9.16 0.23 o 3 2 1 7.40 10.91 0.27 o 4 2 1 162.11 171.42 1.18 o 5 2 1 4.17 5.66 0.24 o 6 2 1 35.88 39.09 0.58 o 7 2 1 172.84 170.35 1.93 o 8 2 1 1.53 1.58 0.22 o 9 2 1 133.04 119.10 1.79 o 10 2 1 0.14 0.36 0.23 o 11 2 1 11.66 11.04 0.76 o 12 2 1 3.11 2.87 0.52 o 13 2 1 0.00 0.01 0.31 o 14 2 1 10.11 10.74 0.89 o 15 2 1 0.01 0.84 0.43 o 16 2 1 1.33 0.10 0.40 o -16 3 1 3.13 4.49 0.66 o -15 3 1 48.64 61.58 2.95 o -14 3 1 1.20 1.93 0.40 o -13 3 1 8.89 6.58 0.55 o -12 3 1 4.20 2.85 0.38 o -11 3 1 66.00 58.33 1.43 o -10 3 1 2.38 2.91 0.36 o -9 3 1 104.09 93.04 1.64 o -8 3 1 22.39 16.25 0.55 o -7 3 1 1.68 3.20 0.25 o -6 3 1 4.19 7.98 0.39 o -5 3 1 1.29 1.99 0.21 o -4 3 1 33.37 31.78 0.58 o -3 3 1 102.19 117.50 1.07 o -2 3 1 276.14 315.83 1.39 o -1 3 1 4.50 2.10 0.18 o 0 3 1 193.46 200.09 1.14 o 1 3 1 8.97 11.64 0.31 o 2 3 1 7.10 7.63 0.29 o 3 3 1 587.90 582.94 2.68 o 4 3 1 15.88 8.16 0.40 o 5 3 1 0.88 0.51 0.19 o 6 3 1 18.21 20.09 0.58 o 7 3 1 32.72 29.71 0.74 o 8 3 1 49.13 40.96 0.91 o 9 3 1 33.47 38.53 0.93 o 10 3 1 0.17 0.00 0.22 o 11 3 1 1.04 1.17 0.26 o 12 3 1 1.50 1.33 0.27 o 13 3 1 16.48 16.05 0.84 o 14 3 1 1.24 1.17 0.41 o 15 3 1 2.63 4.04 0.52 o -14 4 1 6.90 7.55 0.68 o -13 4 1 8.72 9.80 0.73 o -12 4 1 55.03 56.66 1.57 o -11 4 1 9.72 10.08 0.68 o -10 4 1 2.80 2.68 0.40 o -9 4 1 80.71 75.12 1.61 o -8 4 1 0.86 0.35 0.30 o -7 4 1 1.48 2.08 0.33 o -6 4 1 51.28 44.14 1.09 o -5 4 1 90.61 82.68 1.43 o -4 4 1 106.62 105.45 1.37 o -3 4 1 271.91 259.94 2.06 o -2 4 1 426.20 427.64 3.22 o -1 4 1 20.42 14.23 0.47 o 0 4 1 100.85 92.49 1.03 o 1 4 1 261.83 258.22 1.74 o 2 4 1 51.48 54.29 0.82 o 3 4 1 14.34 11.05 0.44 o 4 4 1 604.25 601.18 3.21 o 5 4 1 33.07 34.29 0.80 o 6 4 1 0.08 -0.02 0.30 o 7 4 1 11.94 12.73 0.65 o 8 4 1 0.09 0.64 0.22 o 9 4 1 16.28 16.39 0.79 o 10 4 1 0.39 0.26 0.25 o 11 4 1 2.38 1.88 0.44 o 12 4 1 16.41 16.22 0.89 o 13 4 1 0.24 -0.03 0.33 o -12 5 1 3.70 7.45 0.66 o -11 5 1 15.72 16.41 0.91 o -10 5 1 0.20 0.93 0.34 o -9 5 1 32.78 34.49 1.20 o -8 5 1 14.68 17.67 0.87 o -7 5 1 128.58 125.78 2.10 o -6 5 1 7.63 9.03 0.49 o -5 5 1 9.57 9.92 0.51 o -4 5 1 72.03 74.23 1.29 o -3 5 1 4.80 5.19 0.41 o -2 5 1 204.96 210.07 2.41 o -1 5 1 242.87 239.78 2.59 o 0 5 1 10.67 11.25 0.73 o 1 5 1 507.91 510.84 4.76 o 2 5 1 5.21 4.76 0.55 o 3 5 1 3.11 3.64 0.39 o 4 5 1 197.59 196.65 2.51 o 5 5 1 17.98 16.63 0.77 o 6 5 1 5.33 4.10 0.52 o 7 5 1 5.33 4.18 0.56 o 8 5 1 76.04 78.39 1.77 o 9 5 1 56.31 60.36 1.87 o 10 5 1 31.75 37.66 1.34 o 11 5 1 0.05 0.46 0.56 o 12 5 1 1.07 1.70 0.73 o -9 6 1 0.27 0.74 0.41 o -8 6 1 38.07 41.35 1.38 o -7 6 1 6.73 5.36 0.62 o -6 6 1 15.40 17.88 0.88 o -5 6 1 0.95 2.01 0.47 o -4 6 1 2.33 2.27 0.49 o -3 6 1 16.54 16.51 1.62 o -2 6 1 30.53 28.11 1.30 o -1 6 1 11.72 9.84 0.79 o 0 6 1 57.95 56.46 1.83 o 1 6 1 62.42 63.06 1.92 o 2 6 1 66.76 68.54 2.01 o 3 6 1 13.03 12.28 0.90 o 4 6 1 0.11 0.39 0.42 o 5 6 1 36.47 39.66 1.29 o 6 6 1 14.17 17.76 0.89 o 7 6 1 0.31 0.71 0.38 o 8 6 1 12.24 14.34 0.90 o -1 7 1 0.23 0.24 0.53 o 0 7 1 16.28 20.05 1.72 o -18 0 2 1.68 2.14 0.75 o -16 0 2 4.84 5.38 0.84 o -14 0 2 337.13 324.35 4.11 o -12 0 2 93.39 97.28 2.05 o -10 0 2 33.07 33.35 1.06 o -8 0 2 888.08 943.14 4.13 o -6 0 2 1785.63 1736.50 24.78 o -4 0 2 544.59 546.74 3.20 o -2 0 2 1930.37 1851.39 6.40 o 0 0 2 6.69 9.47 0.61 o 4 0 2 778.24 764.24 2.79 o 6 0 2 33.92 29.13 0.53 o 8 0 2 55.34 42.32 0.76 o 10 0 2 1.26 0.73 0.27 o 12 0 2 213.96 209.38 3.26 o 14 0 2 83.23 88.22 2.32 o 16 0 2 2.46 1.79 0.57 o -18 1 2 0.53 1.46 0.69 o -17 1 2 25.79 29.30 1.21 o -16 1 2 5.48 5.11 0.55 o -15 1 2 28.05 27.57 0.92 o -14 1 2 41.03 41.09 1.06 o -13 1 2 392.20 393.07 3.47 o -12 1 2 400.31 384.57 3.26 o -11 1 2 34.09 33.12 0.66 o -10 1 2 143.06 146.64 1.40 o -9 1 2 63.28 62.66 0.76 o -8 1 2 1803.35 1754.95 7.63 o -7 1 2 120.80 137.52 0.79 o -6 1 2 3.49 2.40 0.14 o -5 1 2 163.71 162.49 0.90 o -4 1 2 2332.21 2371.77 6.98 o -3 1 2 91.19 70.15 0.81 o -2 1 2 261.55 242.43 2.31 o -1 1 2 1139.70 1125.74 4.67 o 0 1 2 383.24 404.16 2.84 o 1 1 2 10650.20 10368.49 21.79 o 2 1 2 3253.15 3309.41 23.53 o 3 1 2 11.31 9.33 0.19 o 4 1 2 378.67 368.46 1.22 o 5 1 2 4.78 4.86 0.17 o 6 1 2 0.50 0.54 0.10 o 7 1 2 460.10 510.68 2.36 o 8 1 2 2.15 2.96 0.20 o 9 1 2 2.39 2.47 0.23 o 10 1 2 0.21 0.28 0.15 o 11 1 2 21.27 19.93 0.70 o 12 1 2 41.40 40.27 1.04 o 13 1 2 24.53 26.52 0.90 o 14 1 2 0.13 -0.14 0.29 o 15 1 2 17.95 16.60 0.79 o 16 1 2 11.88 12.19 1.00 o -17 2 2 2.59 2.65 0.59 o -16 2 2 16.98 18.91 1.33 o -15 2 2 5.09 3.06 0.46 o -14 2 2 13.79 12.91 0.63 o -13 2 2 18.04 17.12 0.70 o -12 2 2 90.00 88.65 1.46 o -11 2 2 71.79 65.50 1.19 o -10 2 2 21.35 25.04 0.71 o -9 2 2 82.03 78.27 1.01 o -8 2 2 156.89 164.12 1.33 o -7 2 2 186.14 178.95 1.13 o -6 2 2 410.07 445.10 1.56 o -5 2 2 6.71 5.41 0.18 o -4 2 2 675.25 740.83 2.08 o -3 2 2 4.82 1.98 0.11 o -2 2 2 1214.47 1249.91 3.55 o -1 2 2 858.30 934.11 2.11 o 0 2 2 94.59 107.17 0.83 o 1 2 2 2437.79 2505.99 10.04 o 2 2 2 165.52 180.14 0.89 o 3 2 2 61.07 65.46 0.68 o 4 2 2 72.61 84.49 0.81 o 5 2 2 574.03 570.83 2.20 o 6 2 2 56.14 53.06 0.82 o 7 2 2 1.97 4.28 0.35 o 8 2 2 11.99 12.18 0.49 o 9 2 2 33.46 29.39 0.91 o 10 2 2 1.10 1.44 0.35 o 11 2 2 40.33 40.36 1.45 o 12 2 2 0.23 0.36 0.30 o 13 2 2 111.20 107.89 2.10 o 14 2 2 3.10 5.61 0.63 o 15 2 2 7.19 6.68 0.76 o -16 3 2 0.71 0.65 0.31 o -15 3 2 0.07 0.33 0.29 o -14 3 2 2.06 2.71 0.40 o -13 3 2 63.82 66.53 1.62 o -12 3 2 95.95 87.44 1.78 o -11 3 2 46.69 48.62 1.27 o -10 3 2 2.67 1.54 0.38 o -9 3 2 18.54 18.13 0.71 o -8 3 2 54.75 63.47 1.26 o -7 3 2 182.72 175.53 1.99 o -6 3 2 8.97 8.97 0.44 o -5 3 2 56.46 54.27 1.01 o -4 3 2 630.32 658.99 2.24 o -3 3 2 222.35 244.19 1.25 o -2 3 2 1000.00 1083.73 5.88 o -1 3 2 249.65 262.19 1.27 o 0 3 2 139.46 145.62 0.98 o 1 3 2 112.84 107.80 1.21 o 2 3 2 143.37 132.67 1.26 o 3 3 2 1.32 4.84 0.27 o 4 3 2 209.83 187.53 1.64 o 5 3 2 14.40 11.62 0.45 o 6 3 2 76.69 73.10 1.14 o 7 3 2 0.98 0.65 0.19 o 8 3 2 5.18 3.44 0.31 o 9 3 2 35.35 29.89 0.85 o 10 3 2 124.94 112.29 1.69 o 11 3 2 10.37 11.44 0.68 o 12 3 2 22.96 22.42 0.96 o 13 3 2 0.00 -0.08 0.33 o 14 3 2 5.15 5.06 0.54 o 15 3 2 8.74 8.54 0.82 o -14 4 2 2.99 5.30 0.58 o -13 4 2 81.83 86.93 1.97 o -12 4 2 28.15 28.99 1.12 o -11 4 2 99.51 100.85 2.67 o -10 4 2 63.25 60.23 1.47 o -9 4 2 115.75 112.98 1.93 o -8 4 2 35.25 33.71 1.19 o -7 4 2 6.28 5.89 0.43 o -6 4 2 13.41 13.11 0.60 o -5 4 2 56.90 56.78 1.18 o -4 4 2 31.68 38.69 0.82 o -3 4 2 186.59 192.96 1.78 o -2 4 2 291.14 273.40 2.06 o -1 4 2 21.28 22.58 0.59 o 0 4 2 1.01 0.35 0.18 o 1 4 2 0.01 0.20 0.16 o 2 4 2 386.80 376.20 2.52 o 3 4 2 325.02 319.44 2.31 o 4 4 2 799.32 781.17 5.02 o 5 4 2 104.75 102.18 1.42 o 6 4 2 144.78 141.72 1.73 o 7 4 2 10.38 9.16 0.48 o 8 4 2 1.13 2.33 0.29 o 9 4 2 7.89 7.04 0.47 o 10 4 2 6.84 5.90 0.55 o 11 4 2 0.05 -0.12 0.38 o 12 4 2 0.00 -0.22 0.31 o 13 4 2 1.64 1.95 0.54 o -13 5 2 1.18 1.65 0.76 o -12 5 2 43.08 46.70 1.52 o -11 5 2 52.79 51.61 1.54 o -10 5 2 8.31 9.75 0.69 o -9 5 2 13.18 15.37 0.80 o -8 5 2 41.38 45.67 1.31 o -7 5 2 87.84 83.67 1.47 o -6 5 2 7.79 6.57 0.43 o -5 5 2 25.70 26.21 0.79 o -4 5 2 259.38 256.21 3.04 o -3 5 2 321.85 306.94 2.97 o -2 5 2 14.71 14.81 0.66 o -1 5 2 84.59 85.28 1.56 o 0 5 2 198.33 194.01 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