#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/45/2204544.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_2204544_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' _publ_section_title ; 3-Fluoro-4-methylbenzoic acid ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1948 _journal_page_last o1949 _journal_volume 60 _journal_year 2004 _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 92.500 _cell_angle_gamma 90.000 _cell_length_a 3.8132 _cell_length_b 6.0226 _cell_length_c 30.3780 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file nc6002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' frm007_m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.26 _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 0 476.58 473.27 17.41 o 2 0 0 2.95 5.08 0.53 o 3 0 0 285.48 302.19 7.74 o 4 0 0 125.52 124.89 4.88 o 5 0 0 14.94 13.06 1.83 o 1 1 0 5542.51 5613.47 147.25 o 2 1 0 3533.46 3691.64 32.84 o 3 1 0 55.52 59.17 3.34 o 4 1 0 0.96 3.86 0.77 o 5 1 0 21.21 24.66 1.46 o 0 2 0 3247.91 3807.36 97.20 o 1 2 0 187.24 232.91 14.60 o 2 2 0 328.08 410.24 13.56 o 3 2 0 871.50 911.33 15.71 o 4 2 0 1.85 4.26 0.81 o 5 2 0 7.18 6.39 1.14 o 1 3 0 1311.10 1504.04 20.91 o 2 3 0 88.45 89.35 1.55 o 3 3 0 41.08 47.59 1.44 o 4 3 0 1.69 47.65 3.84 o 5 3 0 22.40 25.68 1.83 o 0 4 0 811.75 878.87 21.18 o 1 4 0 264.57 313.74 4.17 o 2 4 0 0.10 9.77 3.64 o 3 4 0 10.22 8.95 1.00 o 4 4 0 14.62 16.86 1.59 o 1 5 0 3.52 8.82 3.78 o 2 5 0 13.70 16.42 1.68 o 3 5 0 0.01 4.37 0.80 o 4 5 0 3.34 1.67 0.98 o 0 6 0 67.79 64.59 2.16 o 1 6 0 11.04 14.16 0.95 o 2 6 0 43.80 43.68 1.45 o 3 6 0 1.22 0.87 0.83 o 1 7 0 8.99 10.27 1.16 o 2 7 0 12.67 13.84 1.47 o 3 7 0 0.02 -1.03 1.11 o 0 8 0 11.83 13.05 1.74 o 1 8 0 3.51 3.33 0.97 o -5 1 1 33.66 30.82 1.53 o -4 1 1 0.29 5.53 0.80 o -3 1 1 68.05 84.51 7.25 o -2 1 1 41.96 89.25 20.67 o -1 1 1 7089.58 7318.15 160.37 o 0 1 1 224.19 238.87 4.90 o 2 1 1 415.99 592.67 40.15 o 3 1 1 45.45 51.87 3.62 o 4 1 1 31.58 27.82 1.20 o 5 1 1 24.09 26.90 1.46 o -5 2 1 8.38 11.05 1.27 o -4 2 1 4.11 9.65 0.95 o -3 2 1 358.90 382.17 8.99 o -2 2 1 16.66 177.50 30.80 o -1 2 1 523.47 609.15 20.51 o 0 2 1 37.11 44.09 1.56 o 1 2 1 977.64 1071.69 22.71 o 2 2 1 622.96 718.73 19.50 o 3 2 1 43.47 117.56 13.58 o 4 2 1 36.23 30.86 1.28 o 5 2 1 1.55 5.41 1.39 o -5 3 1 0.01 2.43 1.27 o -4 3 1 341.95 330.93 10.83 o -3 3 1 20.98 37.06 1.94 o -2 3 1 0.52 1.28 1.00 o -1 3 1 6.03 33.65 10.85 o 0 3 1 278.09 329.08 4.58 o 1 3 1 498.01 600.90 9.78 o 2 3 1 103.89 98.11 2.80 o 3 3 1 37.39 38.79 3.02 o 4 3 1 0.00 7.26 1.20 o 5 3 1 74.28 68.42 3.53 o -4 4 1 25.56 22.97 1.39 o -3 4 1 8.78 10.00 0.94 o -2 4 1 141.05 127.28 6.32 o -1 4 1 147.03 151.24 4.03 o 0 4 1 164.51 199.51 3.92 o 1 4 1 8.32 24.00 4.98 o 2 4 1 13.57 14.35 1.73 o 3 4 1 74.34 60.93 1.56 o 4 4 1 3.40 7.46 0.99 o -4 5 1 4.75 4.30 1.03 o -3 5 1 29.76 37.12 2.24 o -2 5 1 71.49 68.88 4.05 o -1 5 1 195.42 186.07 4.21 o 0 5 1 30.38 34.93 0.79 o 1 5 1 15.71 15.11 1.71 o 2 5 1 10.75 9.76 1.93 o 3 5 1 2.85 4.89 0.84 o 4 5 1 0.02 1.02 0.92 o -3 6 1 3.66 4.47 0.92 o -2 6 1 15.36 17.88 1.13 o -1 6 1 4.34 3.94 0.71 o 0 6 1 4.50 6.35 1.38 o 1 6 1 39.40 35.12 1.23 o 2 6 1 2.18 5.13 0.82 o 3 6 1 0.08 0.41 0.81 o -3 7 1 0.20 -0.81 0.95 o -2 7 1 9.73 7.93 1.22 o -1 7 1 32.66 31.54 2.23 o 0 7 1 1.87 2.29 0.76 o 1 7 1 36.87 34.40 1.43 o 2 7 1 0.00 1.34 1.10 o 3 7 1 4.02 4.08 1.12 o -1 8 1 0.87 0.70 0.87 o 0 8 1 0.25 0.93 0.85 o 1 8 1 0.95 0.60 0.86 o -5 0 2 19.05 21.67 2.14 o -4 0 2 241.02 232.35 4.07 o -3 0 2 44.86 50.40 2.26 o -2 0 2 154.98 130.45 5.13 o -1 0 2 3856.82 3788.79 74.28 o 0 0 2 537.70 253.06 20.84 o 1 0 2 13284.20 12997.75 321.82 o 2 0 2 47.72 41.49 4.29 o 3 0 2 270.98 267.17 6.75 o 4 0 2 83.74 87.80 7.02 o 5 0 2 14.86 13.81 1.85 o -5 1 2 2.44 6.82 1.12 o -4 1 2 57.37 58.66 1.57 o -3 1 2 392.54 381.70 7.99 o -2 1 2 845.07 840.06 14.89 o -1 1 2 7747.71 8155.03 77.07 o 0 1 2 1420.73 1566.65 17.29 o 1 1 2 1906.67 1933.03 21.06 o 2 1 2 224.51 289.05 12.17 o 3 1 2 51.66 65.79 2.87 o 4 1 2 0.09 3.11 0.74 o 5 1 2 13.61 18.90 1.42 o -5 2 2 7.85 8.39 1.21 o -4 2 2 55.34 57.50 1.67 o -3 2 2 79.31 95.88 5.93 o -2 2 2 3419.55 3600.45 74.57 o -1 2 2 991.36 1090.25 26.93 o 0 2 2 478.25 538.73 6.98 o 1 2 2 244.61 266.95 8.55 o 2 2 2 106.27 198.43 16.30 o 3 2 2 13.92 32.46 3.38 o 4 2 2 0.30 6.18 1.47 o 5 2 2 31.86 32.04 1.80 o -5 3 2 8.49 10.09 1.51 o -4 3 2 166.37 164.76 5.96 o -3 3 2 44.39 101.08 6.31 o -2 3 2 24.08 23.89 2.34 o -1 3 2 251.25 252.20 7.47 o 0 3 2 850.04 1075.09 30.35 o 1 3 2 87.48 124.07 7.63 o 2 3 2 4.14 7.93 2.45 o 3 3 2 49.53 51.48 2.64 o 4 3 2 15.95 18.20 2.79 o -4 4 2 0.39 3.05 0.87 o -3 4 2 10.98 10.85 0.93 o -2 4 2 31.42 40.36 4.83 o -1 4 2 6.38 20.92 5.15 o 0 4 2 255.81 309.63 7.58 o 1 4 2 27.13 29.53 1.99 o 2 4 2 27.48 17.09 1.27 o 3 4 2 29.35 26.40 1.73 o 4 4 2 34.33 32.71 1.91 o -4 5 2 2.60 3.80 0.99 o -3 5 2 94.69 93.30 2.87 o -2 5 2 5.26 7.95 1.41 o -1 5 2 22.79 24.86 1.68 o 0 5 2 5.29 3.92 0.61 o 1 5 2 13.19 13.08 1.13 o 2 5 2 116.66 88.72 2.70 o 3 5 2 0.91 2.88 0.80 o 4 5 2 7.82 6.13 1.08 o -3 6 2 13.84 17.06 1.29 o -2 6 2 53.71 50.52 2.10 o -1 6 2 8.23 8.25 0.82 o 0 6 2 61.50 56.57 1.46 o 1 6 2 30.92 27.35 1.13 o 2 6 2 7.48 10.86 1.01 o 3 6 2 0.02 -0.22 0.80 o -3 7 2 0.33 0.36 1.00 o -2 7 2 2.15 0.05 1.21 o -1 7 2 2.48 6.28 0.86 o 0 7 2 3.50 2.65 0.78 o 1 7 2 9.11 10.67 1.00 o 2 7 2 17.97 22.06 1.61 o -1 8 2 0.04 -0.77 0.82 o 0 8 2 15.50 18.63 1.68 o 1 8 2 3.02 4.50 0.98 o -5 1 3 10.02 12.18 1.28 o -4 1 3 5.29 7.07 0.87 o -3 1 3 50.64 48.20 4.84 o -2 1 3 69.07 68.90 5.12 o -1 1 3 584.47 605.25 8.74 o 0 1 3 4261.91 4376.52 175.28 o 1 1 3 329.81 355.38 9.76 o 2 1 3 148.60 186.14 2.45 o 3 1 3 42.97 46.62 2.39 o 4 1 3 12.94 14.65 1.08 o 5 1 3 0.63 2.41 1.01 o -5 2 3 16.13 18.22 1.64 o -4 2 3 39.92 40.72 1.62 o -3 2 3 65.48 66.45 3.33 o -2 2 3 972.96 1077.35 29.35 o -1 2 3 182.70 160.24 5.07 o 0 2 3 466.22 485.93 10.98 o 1 2 3 50.69 49.62 1.71 o 2 2 3 183.45 235.67 7.14 o 3 2 3 41.86 54.71 1.50 o 4 2 3 45.72 38.86 2.40 o 5 2 3 12.29 19.90 1.73 o -5 3 3 15.09 18.67 1.77 o -4 3 3 80.01 80.10 4.58 o -3 3 3 594.75 621.38 19.46 o -2 3 3 139.65 129.07 5.01 o -1 3 3 270.35 286.57 7.02 o 0 3 3 559.29 605.10 15.07 o 1 3 3 57.71 55.35 2.26 o 2 3 3 37.47 31.27 1.26 o 3 3 3 18.43 26.00 2.74 o 4 3 3 81.52 75.91 3.89 o -4 4 3 0.00 8.61 1.00 o -3 4 3 0.31 1.29 0.64 o -2 4 3 110.97 106.55 3.64 o -1 4 3 494.08 546.04 9.52 o 0 4 3 2.61 5.29 2.92 o 1 4 3 0.31 -0.02 0.39 o 2 4 3 0.43 1.63 0.86 o 3 4 3 8.34 13.22 1.39 o 4 4 3 64.69 64.23 3.04 o -4 5 3 3.12 3.47 0.99 o -3 5 3 20.41 28.17 1.29 o -2 5 3 5.17 6.00 1.26 o -1 5 3 78.17 83.49 1.37 o 0 5 3 67.72 69.38 1.65 o 1 5 3 16.51 25.39 0.91 o 2 5 3 100.15 77.48 2.76 o 3 5 3 4.77 7.25 1.66 o 4 5 3 0.27 0.73 0.92 o -3 6 3 9.41 10.21 1.10 o -2 6 3 0.54 3.47 0.80 o -1 6 3 5.35 7.65 1.07 o 0 6 3 3.01 4.30 0.69 o 1 6 3 70.93 53.60 1.44 o 2 6 3 2.93 3.54 0.80 o 3 6 3 2.21 2.78 0.90 o -3 7 3 8.63 10.67 1.28 o -2 7 3 0.00 -0.66 0.91 o -1 7 3 91.71 85.08 4.15 o 0 7 3 3.24 3.26 0.78 o 1 7 3 0.00 1.71 0.73 o 2 7 3 0.47 0.79 0.85 o -1 8 3 6.26 3.99 1.00 o 0 8 3 11.83 14.54 1.26 o 1 8 3 43.44 44.61 1.67 o -5 0 4 0.45 1.37 1.35 o -4 0 4 60.48 56.15 3.69 o -3 0 4 130.58 135.00 1.86 o -2 0 4 57.07 43.71 3.38 o -1 0 4 1390.94 1363.93 17.20 o 0 0 4 574.73 610.83 7.22 o 1 0 4 154.36 180.92 27.00 o 2 0 4 524.07 432.39 13.03 o 3 0 4 152.54 140.47 10.52 o 4 0 4 15.98 18.18 1.52 o 5 0 4 41.85 37.51 2.27 o -5 1 4 6.85 9.32 1.20 o -4 1 4 3.08 5.52 0.82 o -3 1 4 1.09 2.10 0.48 o -2 1 4 37.63 51.29 2.87 o -1 1 4 72.23 81.50 1.46 o 0 1 4 399.62 402.51 7.25 o 1 1 4 1357.05 1270.06 6.51 o 2 1 4 29.81 47.16 0.93 o 3 1 4 1.44 4.39 0.75 o 4 1 4 1.07 3.39 0.76 o 5 1 4 3.05 3.70 1.06 o -5 2 4 0.30 0.50 1.00 o -4 2 4 13.88 15.17 1.11 o -3 2 4 65.68 68.97 5.58 o -2 2 4 397.69 440.43 11.17 o -1 2 4 72.17 99.33 1.91 o 0 2 4 490.41 493.44 12.18 o 1 2 4 42.43 39.39 1.02 o 2 2 4 2.50 8.76 3.67 o 3 2 4 0.14 2.64 0.60 o 4 2 4 19.38 20.66 1.34 o 5 2 4 13.89 15.76 1.63 o -5 3 4 26.94 25.72 1.80 o -4 3 4 42.49 37.74 3.04 o -3 3 4 202.34 222.98 6.66 o -2 3 4 27.38 28.38 2.98 o -1 3 4 15.92 20.84 2.39 o 0 3 4 18.39 17.36 1.96 o 1 3 4 139.79 108.64 1.21 o 2 3 4 103.52 112.88 1.13 o 3 3 4 55.38 53.07 2.69 o 4 3 4 53.21 56.94 3.33 o -4 4 4 97.42 93.26 3.21 o -3 4 4 39.42 36.04 1.53 o -2 4 4 54.37 52.61 2.61 o -1 4 4 16.38 27.87 2.30 o 0 4 4 283.29 292.11 8.77 o 1 4 4 3.43 2.61 0.42 o 2 4 4 216.89 193.88 2.41 o 3 4 4 165.79 149.62 3.28 o 4 4 4 12.43 16.57 1.20 o -4 5 4 7.95 7.99 1.11 o -3 5 4 77.10 75.51 2.95 o -2 5 4 14.62 16.99 1.44 o -1 5 4 1.94 4.24 1.47 o 0 5 4 0.59 1.99 0.52 o 1 5 4 146.65 118.56 2.10 o 2 5 4 1.02 3.55 0.79 o 3 5 4 92.98 81.94 4.12 o 4 5 4 5.52 7.49 1.38 o -3 6 4 0.07 0.82 0.82 o -2 6 4 67.58 62.80 1.73 o -1 6 4 0.35 -0.54 0.54 o 0 6 4 12.42 9.92 0.86 o 1 6 4 135.57 114.96 3.13 o 2 6 4 0.92 1.91 0.76 o 3 6 4 20.55 22.19 1.32 o -3 7 4 0.03 0.05 1.00 o -2 7 4 0.86 0.30 0.93 o -1 7 4 8.25 10.97 1.01 o 0 7 4 17.05 18.36 1.17 o 1 7 4 22.05 21.45 1.19 o 2 7 4 6.54 7.84 1.10 o -1 8 4 7.83 9.23 1.31 o 0 8 4 0.30 1.43 0.87 o 1 8 4 7.27 9.80 1.14 o -5 1 5 17.25 19.58 1.45 o -4 1 5 24.10 27.50 1.21 o -3 1 5 40.99 41.48 2.45 o -2 1 5 43.45 43.72 1.23 o -1 1 5 560.92 566.54 11.47 o 0 1 5 7.03 11.22 0.33 o 1 1 5 118.37 132.36 2.91 o 2 1 5 115.63 114.89 2.29 o 3 1 5 3.17 2.67 0.48 o 4 1 5 36.40 32.80 1.30 o 5 1 5 0.81 2.04 1.05 o -5 2 5 3.90 3.99 1.11 o -4 2 5 1.85 1.99 0.76 o -3 2 5 145.10 147.95 4.35 o -2 2 5 128.57 120.55 6.22 o -1 2 5 49.74 53.13 2.07 o 0 2 5 1.75 2.26 0.75 o 1 2 5 276.89 299.86 4.89 o 2 2 5 1.15 1.84 0.58 o 3 2 5 0.09 1.46 0.71 o 4 2 5 0.18 1.17 0.62 o 5 2 5 1.27 3.63 1.27 o -5 3 5 0.08 0.61 1.24 o -4 3 5 21.31 20.92 1.81 o -3 3 5 96.09 96.58 4.35 o -2 3 5 68.02 76.39 3.90 o -1 3 5 297.04 302.06 8.71 o 0 3 5 144.72 143.40 4.30 o 1 3 5 132.85 161.63 2.67 o 2 3 5 7.89 8.91 1.06 o 3 3 5 79.12 76.70 2.04 o 4 3 5 55.56 54.82 2.65 o -4 4 5 33.81 43.92 2.61 o -3 4 5 5.77 6.53 0.82 o -2 4 5 41.48 46.04 3.12 o -1 4 5 0.00 0.09 0.49 o 0 4 5 16.88 25.13 1.42 o 1 4 5 1.22 0.92 0.40 o 2 4 5 61.19 62.01 1.52 o 3 4 5 94.79 90.69 1.86 o 4 4 5 0.33 1.71 0.84 o -4 5 5 1.87 1.90 0.95 o -3 5 5 70.76 69.98 1.84 o -2 5 5 70.72 66.15 3.47 o -1 5 5 29.07 26.05 1.23 o 0 5 5 16.19 18.14 0.76 o 1 5 5 226.57 195.33 4.67 o 2 5 5 97.42 87.92 2.07 o 3 5 5 2.46 5.36 0.84 o 4 5 5 0.79 1.02 0.95 o -3 6 5 0.32 1.01 0.82 o -2 6 5 0.97 1.41 0.79 o -1 6 5 12.78 12.54 0.91 o 0 6 5 20.03 22.91 2.19 o 1 6 5 27.98 31.14 1.94 o 2 6 5 82.66 68.01 2.34 o 3 6 5 23.45 25.69 2.19 o -2 7 5 0.04 1.08 0.95 o -1 7 5 31.17 29.88 1.81 o 0 7 5 94.24 87.38 2.35 o 1 7 5 8.47 12.61 1.06 o 2 7 5 98.31 95.14 3.20 o -1 8 5 3.06 2.45 0.99 o 0 8 5 31.91 34.60 1.84 o 1 8 5 14.57 16.68 1.31 o -5 0 6 7.52 8.59 1.67 o -4 0 6 14.88 17.93 1.58 o -3 0 6 3.19 3.40 0.61 o -2 0 6 767.90 723.00 11.63 o -1 0 6 416.29 378.70 11.28 o 0 0 6 200.77 165.95 8.59 o 1 0 6 140.98 118.62 1.54 o 2 0 6 43.50 45.52 1.66 o 3 0 6 40.70 34.45 3.66 o 4 0 6 0.01 0.25 0.96 o 5 0 6 1.47 1.37 1.41 o -5 1 6 0.26 1.28 0.99 o -4 1 6 18.49 19.01 1.14 o -3 1 6 95.97 92.19 1.69 o -2 1 6 9.41 10.75 0.46 o -1 1 6 1200.18 1117.46 21.80 o 0 1 6 675.22 704.39 7.35 o 1 1 6 3.06 3.69 0.97 o 2 1 6 93.43 85.19 3.59 o 3 1 6 3.85 4.67 0.55 o 4 1 6 4.14 7.94 0.92 o 5 1 6 6.79 8.34 1.22 o -5 2 6 13.47 14.69 1.44 o -4 2 6 3.48 4.64 0.85 o -3 2 6 37.84 40.21 2.55 o -2 2 6 184.67 162.81 4.55 o -1 2 6 383.10 391.15 7.74 o 0 2 6 916.29 958.90 43.51 o 1 2 6 785.15 778.26 12.95 o 2 2 6 152.01 149.43 3.54 o 3 2 6 101.22 102.36 1.52 o 4 2 6 4.31 4.66 0.73 o 5 2 6 6.24 6.61 1.40 o -4 3 6 24.96 19.72 1.20 o -3 3 6 2.27 5.09 1.05 o -2 3 6 75.87 71.02 3.10 o -1 3 6 416.52 422.00 9.83 o 0 3 6 9.15 7.28 0.53 o 1 3 6 11.03 14.81 1.25 o 2 3 6 11.04 9.17 0.81 o 3 3 6 2.17 3.97 0.80 o 4 3 6 1.01 5.07 1.10 o -4 4 6 105.54 94.30 5.37 o -3 4 6 4.84 4.94 0.87 o -2 4 6 76.02 59.87 6.70 o -1 4 6 24.96 22.06 0.93 o 0 4 6 34.19 38.25 1.65 o 1 4 6 11.70 12.17 0.63 o 2 4 6 163.96 171.29 4.27 o 3 4 6 63.51 59.13 1.56 o 4 4 6 16.65 15.19 1.25 o -4 5 6 16.08 16.75 1.53 o -3 5 6 1.61 2.20 0.76 o -2 5 6 11.46 13.04 1.05 o -1 5 6 25.62 21.75 1.16 o 0 5 6 64.96 60.59 1.60 o 1 5 6 12.49 14.34 1.56 o 2 5 6 128.36 106.41 3.25 o 3 5 6 25.81 23.75 1.23 o 4 5 6 4.15 4.09 1.04 o -3 6 6 10.99 13.02 1.17 o -2 6 6 1.61 3.06 0.76 o -1 6 6 0.48 0.11 0.65 o 0 6 6 353.03 338.38 13.55 o 1 6 6 0.04 1.67 0.68 o 2 6 6 46.90 42.39 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