#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105074.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_2105074_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 95.974 _cell_angle_gamma 90.000 _cell_length_a 5.6777 _cell_length_b 11.4769 _cell_length_c 15.5289 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7627 _[local]_cod_data_source_file gp5047Fpp-10-124sup2.hkl _[local]_cod_data_source_block Fpp-10-124 #BEGIN Tags that were not found in dictionaries: _shelx_title '10-124 is Fpp in P21/c at RT with Mo at 40kV30mA to 0.80\%A' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.03 _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 2009.84 1962.82 8.72 o 2 0 0 1.07 1.61 0.18 o 3 0 0 37.01 36.54 0.91 o 4 0 0 1042.07 973.50 5.09 o 5 0 0 476.04 479.22 5.19 o 6 0 0 62.55 66.37 2.18 o 7 0 0 6.18 5.24 0.76 o 1 1 0 470.03 454.93 4.74 o 2 1 0 697.80 657.74 3.95 o 3 1 0 3.37 3.49 0.20 o 4 1 0 102.28 99.61 1.15 o 5 1 0 186.11 189.76 2.31 o 6 1 0 180.06 181.89 2.54 o 7 1 0 2.62 2.35 0.56 o 0 2 0 136.08 126.32 2.06 o 1 2 0 166.30 177.62 1.57 o 2 2 0 33.66 30.77 0.47 o 3 2 0 12.21 8.75 0.32 o 4 2 0 182.04 174.67 1.69 o 5 2 0 35.42 37.85 0.92 o 6 2 0 11.37 10.52 0.63 o 7 2 0 0.99 0.71 0.49 o 1 3 0 667.01 619.26 2.69 o 2 3 0 1.78 1.92 0.15 o 3 3 0 333.62 364.68 2.30 o 4 3 0 203.98 207.65 2.03 o 5 3 0 160.82 156.04 2.10 o 6 3 0 8.40 8.51 0.86 o 0 4 0 384.48 395.83 3.68 o 1 4 0 474.07 514.38 1.96 o 2 4 0 47.08 51.84 0.66 o 3 4 0 150.80 177.84 1.61 o 4 4 0 29.21 32.62 1.00 o 5 4 0 41.31 41.74 1.26 o 6 4 0 0.02 0.10 0.37 o 1 5 0 22.98 26.85 0.43 o 2 5 0 18.22 18.83 0.41 o 3 5 0 193.74 211.51 1.65 o 4 5 0 0.10 0.13 0.16 o 5 5 0 0.71 0.27 0.32 o 6 5 0 7.81 8.34 1.13 o 0 6 0 257.58 266.18 1.97 o 1 6 0 15.73 11.53 0.29 o 2 6 0 15.80 17.96 0.38 o 3 6 0 0.45 0.92 0.17 o 4 6 0 0.71 0.53 0.22 o 5 6 0 10.02 10.46 0.89 o 6 6 0 17.94 19.80 1.33 o 1 7 0 314.45 306.06 1.67 o 2 7 0 1.32 2.31 0.20 o 3 7 0 0.04 0.45 0.21 o 4 7 0 31.05 31.34 0.94 o 5 7 0 7.08 7.43 0.78 o 6 7 0 19.00 20.30 1.34 o 0 8 0 155.88 154.68 4.52 o 1 8 0 31.41 33.65 0.58 o 2 8 0 88.31 94.44 1.43 o 3 8 0 31.58 26.08 0.84 o 4 8 0 1.81 0.71 0.37 o 5 8 0 128.86 124.92 3.10 o 1 9 0 156.76 152.92 1.46 o 2 9 0 50.75 49.46 0.97 o 3 9 0 15.61 16.73 0.72 o 4 9 0 178.74 168.24 2.37 o 5 9 0 0.19 2.43 0.63 o 0 10 0 225.40 220.37 3.22 o 1 10 0 0.45 0.14 0.22 o 2 10 0 41.34 43.73 1.30 o 3 10 0 0.15 0.01 0.25 o 4 10 0 11.40 12.46 0.70 o 5 10 0 6.59 7.61 0.90 o 1 11 0 1.64 1.95 0.30 o 2 11 0 9.54 10.22 0.69 o 3 11 0 17.38 18.23 0.82 o 4 11 0 50.70 45.84 1.57 o 5 11 0 1.28 1.02 0.73 o 0 12 0 697.23 710.09 9.65 o 1 12 0 0.54 1.05 0.36 o 2 12 0 23.33 23.04 1.07 o 3 12 0 1.41 1.49 0.33 o 4 12 0 9.63 12.80 0.90 o 1 13 0 1.43 2.73 0.82 o 2 13 0 106.26 116.35 3.12 o 3 13 0 9.43 12.32 0.88 o 0 14 0 13.47 14.01 1.16 o 1 14 0 0.14 0.08 0.47 o 2 14 0 2.74 2.74 0.97 o -7 1 1 2.94 2.54 0.48 o -6 1 1 0.26 0.16 0.35 o -5 1 1 445.35 444.71 2.79 o -4 1 1 25.99 26.52 0.61 o -3 1 1 0.06 0.84 0.13 o -2 1 1 137.51 127.72 0.78 o -1 1 1 1820.41 1844.39 6.17 o 1 1 1 3153.94 3082.14 36.60 o 2 1 1 641.90 599.30 2.00 o 3 1 1 412.86 434.51 3.01 o 4 1 1 151.86 145.00 1.38 o 5 1 1 19.34 22.60 0.82 o 6 1 1 0.69 1.78 0.32 o 7 1 1 8.35 9.63 0.69 o -7 2 1 2.18 2.47 0.44 o -6 2 1 0.02 0.51 0.39 o -5 2 1 484.68 471.41 3.17 o -4 2 1 282.65 287.66 2.18 o -3 2 1 3.58 4.12 0.22 o -2 2 1 5.28 3.59 0.14 o -1 2 1 2158.74 2159.11 13.18 o 0 2 1 119.22 108.62 1.32 o 1 2 1 2895.47 2764.30 7.21 o 2 2 1 3.32 2.10 0.18 o 3 2 1 44.51 54.49 0.71 o 4 2 1 23.70 17.27 0.50 o 5 2 1 95.44 93.51 1.65 o 6 2 1 1.27 1.37 0.32 o 7 2 1 0.31 1.67 0.79 o -6 3 1 0.48 0.51 0.31 o -5 3 1 57.57 55.30 1.10 o -4 3 1 115.86 119.45 1.41 o -3 3 1 163.66 187.14 1.74 o -2 3 1 40.39 41.69 0.53 o -1 3 1 33.19 32.27 0.58 o 0 3 1 753.13 740.18 3.75 o 1 3 1 54.75 54.91 0.62 o 2 3 1 617.63 667.32 2.76 o 3 3 1 128.31 146.92 1.47 o 4 3 1 79.38 72.81 1.23 o 5 3 1 13.61 13.98 0.78 o 6 3 1 28.77 29.24 1.29 o -6 4 1 41.05 45.45 1.87 o -5 4 1 9.24 9.19 0.61 o -4 4 1 4.89 6.30 0.38 o -3 4 1 166.90 180.32 1.75 o -2 4 1 447.37 433.26 2.37 o -1 4 1 1766.59 1788.15 6.46 o 0 4 1 1737.21 1648.09 7.77 o 1 4 1 45.21 46.26 0.45 o 2 4 1 1229.72 1333.20 4.13 o 3 4 1 802.67 796.72 4.51 o 4 4 1 54.01 55.51 1.10 o 5 4 1 5.39 6.35 0.54 o 6 4 1 14.80 13.41 1.06 o -6 5 1 8.45 9.60 0.93 o -5 5 1 6.98 6.04 0.53 o -4 5 1 27.64 24.50 0.76 o -3 5 1 0.30 0.90 0.14 o -2 5 1 375.61 420.49 2.23 o -1 5 1 145.74 153.73 1.13 o 0 5 1 14.03 12.30 0.28 o 1 5 1 83.14 82.41 0.71 o 2 5 1 76.24 86.51 0.91 o 3 5 1 0.52 0.50 0.15 o 4 5 1 0.00 0.11 0.15 o 5 5 1 31.03 30.14 1.42 o 6 5 1 0.97 0.75 0.38 o -6 6 1 38.03 40.79 1.86 o -5 6 1 2.01 2.88 0.56 o -4 6 1 19.06 20.08 0.73 o -3 6 1 16.81 19.49 0.55 o -2 6 1 0.35 0.16 0.11 o -1 6 1 297.54 271.37 1.50 o 0 6 1 60.40 61.13 0.67 o 1 6 1 818.83 871.56 2.93 o 2 6 1 228.68 210.10 1.33 o 3 6 1 46.81 48.32 0.89 o 4 6 1 139.01 138.08 1.86 o 5 6 1 20.01 18.24 1.16 o 6 6 1 1.26 1.11 0.47 o -6 7 1 4.22 2.46 1.07 o -5 7 1 7.49 6.21 0.74 o -4 7 1 17.04 12.09 0.60 o -3 7 1 2.70 2.20 0.24 o -2 7 1 218.02 223.44 1.51 o -1 7 1 796.70 800.04 2.90 o 0 7 1 364.10 374.29 2.02 o 1 7 1 8.35 8.54 0.30 o 2 7 1 224.35 238.65 2.11 o 3 7 1 0.50 1.01 0.22 o 4 7 1 60.47 50.01 1.39 o 5 7 1 146.79 138.66 3.18 o 6 7 1 5.67 7.20 0.84 o -5 8 1 1.71 2.79 0.60 o -4 8 1 26.18 27.65 0.93 o -3 8 1 34.14 36.32 0.88 o -2 8 1 113.47 108.82 1.56 o -1 8 1 483.32 480.60 2.11 o 0 8 1 53.14 46.78 0.96 o 1 8 1 21.71 22.71 0.58 o 2 8 1 248.98 254.42 2.32 o 3 8 1 274.11 264.03 2.62 o 4 8 1 0.96 1.96 0.37 o 5 8 1 0.91 2.48 0.56 o -5 9 1 134.96 135.99 3.33 o -4 9 1 22.78 17.49 0.80 o -3 9 1 13.13 15.96 0.63 o -2 9 1 0.57 0.65 0.22 o -1 9 1 7.71 7.53 0.38 o 0 9 1 265.15 259.40 2.32 o 1 9 1 60.79 62.34 0.94 o 2 9 1 32.39 31.71 0.89 o 3 9 1 110.94 103.88 1.73 o 4 9 1 136.41 140.71 2.53 o 5 9 1 6.23 4.73 0.69 o -5 10 1 86.95 98.75 2.81 o -4 10 1 10.02 8.56 0.61 o -3 10 1 8.21 8.40 0.49 o -2 10 1 54.91 52.66 1.45 o -1 10 1 155.51 158.74 2.04 o 0 10 1 207.22 215.48 2.25 o 1 10 1 0.69 0.94 0.20 o 2 10 1 1.26 1.38 0.29 o 3 10 1 5.67 3.60 0.38 o 4 10 1 0.75 0.74 0.33 o 5 10 1 8.47 7.59 0.85 o -5 11 1 2.72 1.97 0.85 o -4 11 1 21.27 22.44 0.96 o -3 11 1 7.84 8.58 0.58 o -2 11 1 68.59 68.75 1.74 o -1 11 1 0.37 0.21 0.25 o 0 11 1 148.69 155.13 2.40 o 1 11 1 373.59 371.39 3.25 o 2 11 1 23.89 25.86 1.07 o 3 11 1 96.77 92.16 1.79 o 4 11 1 24.39 24.77 1.17 o -4 12 1 6.19 5.85 0.56 o -3 12 1 9.33 11.52 0.71 o -2 12 1 0.00 -0.14 0.33 o -1 12 1 31.44 29.90 1.01 o 0 12 1 36.55 37.41 1.27 o 1 12 1 7.85 7.76 0.85 o 2 12 1 24.09 22.19 1.31 o 3 12 1 4.18 5.58 0.61 o 4 12 1 5.53 6.93 0.82 o -3 13 1 2.11 2.73 0.41 o -2 13 1 2.30 3.30 0.52 o -1 13 1 17.89 15.56 1.20 o 0 13 1 71.30 72.06 1.92 o 1 13 1 0.23 0.30 0.54 o 2 13 1 1.10 1.87 0.58 o 3 13 1 8.94 7.59 0.86 o -1 14 1 5.32 5.02 0.86 o 0 14 1 0.47 0.56 0.67 o 1 14 1 0.56 0.79 0.53 o 2 14 1 25.00 28.17 2.27 o 0 15 1 0.15 0.28 0.55 o -7 0 2 2.03 1.72 0.72 o -6 0 2 25.32 24.68 1.33 o -5 0 2 661.31 666.25 4.85 o -4 0 2 23.00 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0.87 0.14 o 4 2 2 0.46 0.78 0.19 o 5 2 2 127.43 135.94 1.78 o 6 2 2 10.01 10.31 0.66 o 7 2 2 28.17 33.06 2.39 o -7 3 2 0.63 -0.76 0.76 o -6 3 2 68.84 63.47 1.75 o -5 3 2 7.51 6.26 0.45 o -4 3 2 42.14 38.96 0.80 o -3 3 2 504.79 490.34 2.21 o -2 3 2 781.51 797.25 2.86 o -1 3 2 461.52 482.90 2.10 o 0 3 2 0.54 0.09 0.13 o 1 3 2 1091.99 1034.99 5.52 o 2 3 2 129.74 136.05 1.25 o 3 3 2 186.33 189.75 2.71 o 4 3 2 79.14 80.35 1.58 o 5 3 2 293.55 277.39 3.32 o 6 3 2 8.50 8.67 0.68 o -6 4 2 2.81 3.74 0.61 o -5 4 2 15.81 13.11 0.73 o -4 4 2 0.03 0.09 0.20 o -3 4 2 195.81 184.35 1.55 o -2 4 2 325.19 347.18 1.65 o -1 4 2 483.93 463.76 2.34 o 0 4 2 134.48 133.30 1.03 o 1 4 2 1003.66 1013.59 4.28 o 2 4 2 33.62 27.36 0.57 o 3 4 2 389.38 384.44 2.56 o 4 4 2 15.76 13.42 0.68 o 5 4 2 48.22 49.25 2.21 o 6 4 2 7.13 6.95 0.68 o -6 5 2 48.93 53.72 2.07 o -5 5 2 56.04 55.30 1.51 o -4 5 2 10.45 9.12 0.48 o -3 5 2 20.05 19.09 0.52 o -2 5 2 800.96 883.46 4.08 o -1 5 2 322.70 342.58 2.12 o 0 5 2 649.72 669.94 2.96 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2 5.91 6.81 0.44 o 3 8 2 1.91 2.71 0.29 o 4 8 2 46.07 46.47 1.41 o 5 8 2 2.37 2.73 0.58 o -5 9 2 53.10 55.28 1.72 o -4 9 2 158.43 155.39 2.29 o -3 9 2 278.25 267.85 2.50 o -2 9 2 6.77 4.87 0.38 o -1 9 2 22.42 23.42 0.66 o 0 9 2 152.67 162.47 1.80 o 1 9 2 529.15 525.87 2.97 o 2 9 2 24.19 24.16 0.70 o 3 9 2 0.46 0.15 0.25 o 4 9 2 1.26 1.57 0.37 o 5 9 2 6.99 5.85 0.74 o -5 10 2 6.70 5.83 0.64 o -4 10 2 58.23 59.18 1.48 o -3 10 2 125.58 123.62 1.77 o -2 10 2 271.89 267.44 3.27 o -1 10 2 109.92 111.75 1.73 o 0 10 2 158.97 154.68 2.30 o 1 10 2 42.09 43.02 1.04 o 2 10 2 386.32 380.68 3.62 o 3 10 2 53.86 55.19 1.33 o 4 10 2 3.28 4.59 0.53 o 5 10 2 11.81 11.80 1.47 o -4 11 2 0.69 0.78 0.30 o -3 11 2 5.56 4.84 0.46 o -2 11 2 10.17 9.19 0.68 o -1 11 2 168.68 177.84 2.30 o 0 11 2 79.27 91.09 1.87 o 1 11 2 99.82 95.93 1.67 o 2 11 2 20.76 22.05 1.00 o 3 11 2 1.80 1.65 0.31 o 4 11 2 11.54 13.66 0.88 o -4 12 2 2.88 2.47 0.42 o -3 12 2 0.79 0.58 0.30 o -2 12 2 53.70 53.13 1.67 o -1 12 2 1.21 1.70 0.39 o 0 12 2 29.35 30.53 1.02 o 1 12 2 34.70 38.46 1.34 o 2 12 2 75.05 74.91 2.37 o 3 12 2 74.61 74.49 2.47 o -3 13 2 77.92 81.64 2.65 o -2 13 2 1.58 1.20 0.37 o -1 13 2 55.28 56.92 1.70 o 0 13 2 9.57 8.39 0.70 o 1 13 2 1.34 1.98 0.57 o 2 13 2 0.72 1.33 0.46 o 3 13 2 20.27 20.94 1.93 o -1 14 2 1.75 1.31 1.09 o 0 14 2 0.27 0.22 0.56 o 1 14 2 1.90 1.51 0.53 o 2 14 2 2.81 2.42 0.78 o -7 1 3 11.04 11.26 0.85 o -6 1 3 127.19 128.77 1.87 o -5 1 3 10.43 10.09 0.50 o -4 1 3 78.79 82.81 1.17 o -3 1 3 90.35 99.22 0.81 o -2 1 3 13.19 14.01 0.23 o -1 1 3 605.21 545.57 2.01 o 0 1 3 462.98 476.34 6.32 o 1 1 3 371.75 370.57 1.76 o 2 1 3 385.97 399.73 2.00 o 3 1 3 618.44 671.53 3.08 o 4 1 3 0.88 0.42 0.18 o 5 1 3 8.97 8.20 0.48 o 6 1 3 12.00 10.01 0.58 o 7 1 3 9.68 9.41 1.36 o -7 2 3 1.83 2.68 0.97 o -6 2 3 46.50 43.39 1.10 o -5 2 3 14.74 15.30 0.60 o -4 2 3 303.02 283.09 2.19 o -3 2 3 949.69 988.33 4.32 o -2 2 3 479.82 487.78 1.88 o -1 2 3 465.68 465.12 1.65 o 0 2 3 16136.03 16301.83 133.62 o 1 2 3 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