#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236256.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_2236256_Fobs loop_ _publ_author_name 'Adeel, Muhammad' 'Elahi, Fazal' 'Tahir, M. Nawaz' _publ_section_title ; 5-(5-Bromo-2-methoxyphenyl)-2-fluoropyridine ; _journal_coeditor_code HB6919 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2654 _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 95.035 _cell_angle_gamma 90.000 _cell_length_a 3.9376 _cell_length_b 20.9992 _cell_length_c 13.2700 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hb6919Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FE_014_GU_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.28 _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 6723.39 6509.16 55.21 o 2 0 0 2185.72 2109.33 25.00 o 3 0 0 320.56 331.27 17.01 o 4 0 0 0.79 3.67 37.21 o 1 1 0 14066.74 14022.19 83.90 o 2 1 0 718.58 723.15 9.80 o 3 1 0 535.00 510.31 12.18 o 4 1 0 42.65 36.98 19.62 o 0 2 0 277.11 272.40 8.13 o 1 2 0 14327.85 13930.63 89.79 o 2 2 0 72.10 58.67 4.22 o 3 2 0 135.26 142.73 9.77 o 4 2 0 2.50 1.34 13.69 o 1 3 0 15818.53 15446.97 107.65 o 2 3 0 6159.80 6314.20 51.27 o 3 3 0 900.81 933.20 17.86 o 4 3 0 467.00 492.00 31.14 o 0 4 0 7592.66 7628.90 103.40 o 1 4 0 13614.58 13726.70 120.87 o 2 4 0 608.00 614.28 15.63 o 3 4 0 5.56 -9.58 8.82 o 4 4 0 14.51 6.34 14.44 o 1 5 0 582.37 542.90 13.02 o 2 5 0 157.41 150.02 9.81 o 3 5 0 1577.24 1557.71 29.49 o 4 5 0 144.23 135.27 19.44 o 0 6 0 17781.04 17844.56 237.06 o 1 6 0 3513.35 3484.55 42.98 o 2 6 0 3151.91 3009.78 50.71 o 3 6 0 22.55 13.60 13.42 o 4 6 0 3.91 4.89 18.44 o 1 7 0 239.60 258.71 9.03 o 2 7 0 423.28 425.51 15.01 o 3 7 0 0.27 5.91 13.75 o 4 7 0 65.43 35.74 19.26 o 0 8 0 8597.09 8639.58 121.58 o 1 8 0 4366.68 4268.43 51.40 o 2 8 0 949.21 908.56 22.00 o 3 8 0 1191.41 1134.46 44.46 o 4 8 0 130.62 89.40 26.29 o 1 9 0 203.61 185.61 9.46 o 2 9 0 1055.03 1031.78 36.56 o 3 9 0 1274.71 1221.27 34.84 o 4 9 0 162.12 162.57 36.24 o 0 10 0 1631.02 1701.36 35.27 o 1 10 0 58.04 59.97 9.29 o 2 10 0 293.40 304.55 17.99 o 3 10 0 12.73 32.36 15.59 o 4 10 0 112.84 105.46 27.80 o 1 11 0 942.37 996.33 19.06 o 2 11 0 1154.29 1227.46 32.11 o 3 11 0 813.40 842.96 32.13 o 4 11 0 499.72 460.62 37.56 o 0 12 0 2124.38 2080.42 89.22 o 1 12 0 1995.86 1986.86 29.22 o 2 12 0 1639.80 1713.52 31.92 o 3 12 0 3.14 8.52 20.98 o 4 12 0 0.08 32.12 27.07 o 1 13 0 657.61 703.81 26.04 o 2 13 0 10.93 30.80 10.95 o 3 13 0 26.07 42.05 27.45 o 4 13 0 0.97 53.37 27.80 o 0 14 0 4939.69 5074.93 84.84 o 1 14 0 3609.84 3559.02 55.49 o 2 14 0 665.49 704.75 26.20 o 3 14 0 248.05 269.68 43.65 o 1 15 0 147.84 162.14 13.60 o 2 15 0 207.74 209.68 17.62 o 3 15 0 394.14 413.59 63.62 o 0 16 0 1554.11 1579.06 42.16 o 1 16 0 68.44 78.48 13.07 o 2 16 0 26.50 17.98 14.72 o 3 16 0 22.14 29.94 25.53 o 1 17 0 260.89 267.04 17.63 o 2 17 0 541.95 560.71 26.10 o 3 17 0 89.42 147.47 29.55 o 0 18 0 637.18 662.53 59.04 o 1 18 0 99.75 75.78 14.72 o 2 18 0 40.13 44.29 27.85 o 3 18 0 6.04 -6.01 26.57 o 1 19 0 105.93 131.80 16.66 o 2 19 0 51.23 35.51 24.07 o 3 19 0 84.15 100.60 30.74 o 0 20 0 517.02 634.60 35.53 o 1 20 0 738.81 779.63 28.73 o 2 20 0 100.22 128.73 30.61 o 1 21 0 21.52 18.18 16.01 o 2 21 0 23.15 55.20 27.19 o 0 22 0 421.48 459.94 32.77 o 1 22 0 169.90 162.10 19.97 o 2 22 0 145.61 124.86 31.14 o 1 23 0 64.66 68.68 22.60 o 2 23 0 99.12 72.96 30.02 o 0 24 0 3.60 12.22 23.61 o 1 24 0 0.06 -8.25 21.08 o -4 1 1 295.14 332.32 30.71 o -3 1 1 1152.18 1182.90 22.44 o -2 1 1 3782.37 3717.95 27.32 o -1 1 1 47.52 55.14 2.47 o 0 1 1 1706.73 1665.10 20.36 o 1 1 1 2638.39 2609.43 18.78 o 2 1 1 1059.14 1077.91 12.76 o 3 1 1 475.81 466.82 12.08 o 4 1 1 100.71 127.67 21.34 o -4 2 1 45.80 71.53 17.84 o -3 2 1 1.78 -10.65 7.10 o -2 2 1 1202.64 1195.86 14.07 o -1 2 1 18.59 28.78 2.59 o 0 2 1 41.99 54.30 2.60 o 1 2 1 9646.34 9454.95 67.51 o 2 2 1 1647.97 1659.52 16.36 o 3 2 1 247.74 252.16 10.08 o 4 2 1 6.24 11.46 16.16 o -4 3 1 27.18 6.03 14.32 o -3 3 1 130.19 119.61 11.01 o -2 3 1 2313.85 2347.03 25.11 o -1 3 1 4903.77 4965.39 47.68 o 0 3 1 1594.39 1584.49 17.71 o 1 3 1 86.49 90.53 5.75 o 2 3 1 173.34 177.93 7.27 o 3 3 1 0.20 4.49 7.77 o 4 3 1 22.70 34.78 15.00 o -4 4 1 30.14 39.63 14.98 o -3 4 1 85.64 79.17 12.38 o -2 4 1 239.80 227.89 8.47 o -1 4 1 24023.61 23969.82 225.09 o 0 4 1 3824.66 3806.56 42.18 o 1 4 1 4763.55 4481.24 41.06 o 2 4 1 9130.23 8952.29 79.17 o 3 4 1 546.31 559.79 17.17 o 4 4 1 258.63 252.41 18.81 o -4 5 1 228.85 236.23 23.06 o -3 5 1 751.97 743.70 23.78 o -2 5 1 822.95 774.39 17.09 o -1 5 1 3318.39 3298.65 36.68 o 0 5 1 333.53 339.81 8.52 o 1 5 1 1018.41 1104.33 16.71 o 2 5 1 278.71 269.16 10.69 o 3 5 1 638.29 643.31 18.51 o 4 5 1 74.04 85.33 18.48 o -4 6 1 0.83 43.25 19.28 o -3 6 1 250.89 222.69 18.45 o -2 6 1 345.11 353.90 12.93 o -1 6 1 3087.86 3211.33 40.26 o 0 6 1 2401.63 2433.46 27.95 o 1 6 1 1462.03 1513.26 18.83 o 2 6 1 109.59 147.49 13.47 o 3 6 1 802.00 767.06 25.75 o 4 6 1 170.82 149.99 20.07 o -4 7 1 268.47 276.85 24.58 o -3 7 1 1508.46 1462.42 43.92 o -2 7 1 10777.34 10889.28 108.44 o -1 7 1 2751.47 2710.34 34.81 o 0 7 1 1648.89 1697.38 22.22 o 1 7 1 17.77 35.17 5.12 o 2 7 1 12.06 4.56 8.39 o 3 7 1 35.12 31.31 14.75 o 4 7 1 428.95 416.08 29.74 o -4 8 1 1.34 23.88 31.76 o -3 8 1 72.51 49.37 19.95 o -2 8 1 214.02 204.40 11.94 o -1 8 1 948.53 959.21 17.94 o 0 8 1 3718.12 3868.79 47.23 o 1 8 1 3764.26 3899.92 39.90 o 2 8 1 309.75 272.54 13.82 o 3 8 1 1010.99 977.86 31.60 o 4 8 1 14.47 81.64 26.21 o -4 9 1 52.35 38.94 25.45 o -3 9 1 397.30 387.67 33.43 o -2 9 1 967.87 946.52 25.55 o -1 9 1 571.73 555.48 14.78 o 0 9 1 732.62 801.13 23.10 o 1 9 1 377.91 401.94 11.65 o 2 9 1 62.76 55.31 12.24 o 3 9 1 26.80 23.41 15.12 o 4 9 1 1.83 18.26 24.92 o -4 10 1 179.00 169.60 29.77 o -3 10 1 8.31 -7.04 14.81 o -2 10 1 332.71 341.22 18.11 o -1 10 1 3241.31 3295.14 48.44 o 0 10 1 6357.93 6641.71 76.97 o 1 10 1 1493.91 1384.07 21.76 o 2 10 1 1167.72 1177.20 41.35 o 3 10 1 554.30 557.61 26.54 o 4 10 1 461.71 394.97 39.66 o -4 11 1 38.91 44.54 26.87 o -3 11 1 189.88 196.28 19.97 o -2 11 1 220.05 198.61 16.16 o -1 11 1 1593.06 1597.81 27.64 o 0 11 1 3.70 7.15 9.32 o 1 11 1 3.94 5.77 6.36 o 2 11 1 0.56 -12.21 12.24 o 3 11 1 18.83 14.49 15.63 o 4 11 1 81.88 63.87 27.53 o -4 12 1 1.61 3.83 26.24 o -3 12 1 68.54 61.71 23.06 o -2 12 1 272.92 298.36 19.12 o -1 12 1 2011.50 1935.41 32.41 o 0 12 1 28.96 20.85 9.34 o 1 12 1 1096.31 1101.58 21.19 o 2 12 1 563.40 564.29 26.29 o 3 12 1 40.53 29.79 22.12 o 4 12 1 26.69 51.01 28.27 o -4 13 1 106.81 104.21 30.56 o -3 13 1 725.19 683.12 47.04 o -2 13 1 1349.06 1337.39 42.31 o -1 13 1 508.44 484.26 17.65 o 0 13 1 312.37 284.14 15.97 o 1 13 1 111.24 105.17 9.87 o 2 13 1 1.31 12.53 17.25 o 3 13 1 34.83 49.49 22.90 o 4 13 1 38.39 49.96 29.14 o -3 14 1 8.16 7.87 22.06 o -2 14 1 0.13 -6.05 13.86 o -1 14 1 100.44 113.60 14.13 o 0 14 1 7.71 8.99 9.72 o 1 14 1 15.91 16.58 10.26 o 2 14 1 5.20 7.57 12.02 o 3 14 1 9.64 -6.53 22.53 o -3 15 1 366.16 366.69 33.42 o -2 15 1 930.40 983.21 57.09 o -1 15 1 419.66 408.41 18.14 o 0 15 1 194.73 246.59 13.94 o 1 15 1 151.58 156.78 13.90 o 2 15 1 273.08 279.55 18.55 o 3 15 1 32.41 27.01 27.23 o -3 16 1 4.56 0.82 24.69 o -2 16 1 227.16 241.43 28.14 o -1 16 1 337.27 311.92 17.50 o 0 16 1 1152.12 1156.18 25.72 o 1 16 1 1090.63 1094.09 38.48 o 2 16 1 263.28 256.18 35.38 o 3 16 1 114.68 109.00 27.84 o -3 17 1 5.31 4.10 25.66 o -2 17 1 6.30 -7.24 15.09 o -1 17 1 56.63 32.93 13.21 o 0 17 1 62.71 82.39 12.55 o 1 17 1 37.24 25.62 14.54 o 2 17 1 26.49 38.62 22.53 o 3 17 1 7.55 -1.55 25.64 o -3 18 1 1.71 33.90 27.25 o -2 18 1 36.71 60.33 16.99 o -1 18 1 367.39 373.80 20.20 o 0 18 1 1004.28 1059.19 26.94 o 1 18 1 1031.65 1037.89 34.48 o 2 18 1 489.11 444.70 51.04 o 3 18 1 183.40 201.10 32.79 o -3 19 1 223.75 217.71 33.53 o -2 19 1 245.20 226.85 29.26 o -1 19 1 400.65 366.76 23.29 o 0 19 1 141.35 133.80 15.03 o 1 19 1 7.36 -4.42 13.92 o 2 19 1 14.66 15.13 22.93 o 3 19 1 86.33 60.57 30.49 o -2 20 1 0.11 -27.50 22.65 o -1 20 1 24.17 25.54 15.35 o 0 20 1 5.06 -8.93 13.24 o 1 20 1 34.91 37.18 15.96 o 2 20 1 47.10 45.86 26.22 o -2 21 1 309.47 372.55 46.23 o -1 21 1 293.76 340.09 22.22 o 0 21 1 246.36 251.72 18.84 o 1 21 1 44.22 30.95 17.02 o 2 21 1 2.95 30.23 27.24 o -2 22 1 7.40 30.84 26.65 o -1 22 1 133.07 148.35 26.14 o 0 22 1 101.78 82.83 16.53 o 1 22 1 109.40 64.21 18.17 o 2 22 1 159.39 79.96 29.78 o -2 23 1 11.35 -39.02 26.02 o -1 23 1 13.42 26.25 19.01 o 0 23 1 43.74 62.80 16.59 o 1 23 1 10.12 -0.75 20.26 o -1 24 1 40.27 34.39 22.07 o 0 24 1 115.76 137.32 19.16 o 1 24 1 276.76 288.82 32.27 o 0 25 1 6.39 -10.39 17.02 o -4 0 2 543.23 550.49 60.92 o -3 0 2 615.38 610.04 25.71 o -2 0 2 500.34 501.45 13.33 o -1 0 2 4167.22 4177.62 40.06 o 0 0 2 60.05 53.59 4.52 o 1 0 2 5700.22 5379.89 66.58 o 2 0 2 4427.28 4239.63 53.01 o 3 0 2 3173.58 3335.82 47.39 o 4 0 2 786.76 848.81 80.17 o -4 1 2 68.72 61.70 17.30 o -3 1 2 226.14 223.81 12.25 o -2 1 2 974.84 955.58 12.21 o -1 1 2 6066.64 5996.13 40.55 o 0 1 2 835.65 827.88 11.66 o 1 1 2 13269.92 13104.28 101.92 o 2 1 2 103.30 114.69 9.36 o 3 1 2 122.58 114.98 11.11 o 4 1 2 112.41 102.06 29.21 o -4 2 2 159.97 165.60 16.98 o -3 2 2 81.84 77.64 10.04 o -2 2 2 130.79 118.42 6.16 o -1 2 2 1564.75 1561.55 16.09 o 0 2 2 790.60 736.87 12.71 o 1 2 2 29.90 23.54 4.09 o 2 2 2 869.84 828.29 14.44 o 3 2 2 1032.68 1042.64 19.93 o 4 2 2 28.55 55.03 21.03 o -4 3 2 110.77 114.57 17.58 o -3 3 2 1061.18 1062.31 21.54 o -2 3 2 1480.84 1430.48 24.76 o -1 3 2 5902.70 5876.76 55.68 o 0 3 2 28317.89 28001.55 258.69 o 1 3 2 3085.72 2998.74 31.96 o 2 3 2 6306.34 6464.87 55.84 o 3 3 2 21.34 24.30 8.51 o 4 3 2 89.84 83.80 16.50 o -4 4 2 13.62 -5.10 15.64 o -3 4 2 94.75 102.04 13.15 o -2 4 2 356.07 346.83 9.46 o -1 4 2 46.48 46.16 4.87 o 0 4 2 1.67 5.15 3.43 o 1 4 2 6.55 12.21 4.70 o 2 4 2 781.57 787.01 14.55 o 3 4 2 773.42 798.60 30.20 o 4 4 2 8.85 6.19 19.38 o -4 5 2 58.99 28.14 18.89 o -3 5 2 631.87 585.33 24.58 o -2 5 2 23.53 22.79 7.50 o -1 5 2 2687.57 2506.13 29.96 o 0 5 2 3079.37 3159.23 35.25 o 1 5 2 1915.69 1882.40 21.34 o 2 5 2 23.18 19.36 7.00 o 3 5 2 179.99 177.91 14.09 o 4 5 2 21.71 22.80 17.44 o -4 6 2 192.73 207.01 23.19 o -3 6 2 129.11 147.15 16.75 o -2 6 2 437.52 410.82 13.43 o -1 6 2 678.36 701.31 15.31 o 0 6 2 70.73 86.42 5.77 o 1 6 2 377.13 376.05 13.61 o 2 6 2 2728.59 2622.31 32.86 o 3 6 2 1065.32 1087.85 25.65 o 4 6 2 235.37 249.68 22.22 o -4 7 2 2.92 22.79 19.20 o -3 7 2 13.70 25.20 14.46 o -2 7 2 109.63 116.04 12.39 o -1 7 2 116.01 120.99 7.95 o 0 7 2 255.27 294.25 9.42 o 1 7 2 465.37 498.87 13.12 o 2 7 2 1.00 18.47 8.22 o 3 7 2 16.30 18.34 13.35 o 4 7 2 71.56 89.19 21.11 o -4 8 2 523.28 502.51 121.69 o -3 8 2 155.12 148.64 17.81 o -2 8 2 32.79 24.41 13.04 o -1 8 2 720.29 778.04 19.78 o 0 8 2 471.56 473.57 12.39 o 1 8 2 3811.13 3859.76 48.64 o 2 8 2 844.66 779.38 21.93 o 3 8 2 631.22 658.17 27.75 o 4 8 2 166.70 158.75 28.28 o -4 9 2 87.72 84.00 26.84 o -3 9 2 209.85 256.92 20.29 o -2 9 2 1181.29 1118.18 44.21 o -1 9 2 1020.63 968.96 22.60 o 0 9 2 3821.06 3992.27 49.90 o 1 9 2 1580.12 1584.72 23.79 o 2 9 2 274.98 276.46 17.44 o 3 9 2 72.71 48.97 21.57 o 4 9 2 2.29 29.98 36.69 o -4 10 2 0.36 -12.34 25.12 o -3 10 2 121.42 107.03 17.97 o -2 10 2 21.02 15.13 11.57 o -1 10 2 35.14 40.13 7.92 o 0 10 2 456.23 516.16 20.88 o 1 10 2 260.36 294.97 11.40 o 2 10 2 69.22 59.97 13.37 o 3 10 2 51.33 55.77 16.83 o 4 10 2 10.60 -26.36 24.95 o -4 11 2 1.58 -6.84 25.56 o -3 11 2 885.31 864.51 46.28 o -2 11 2 1162.41 1131.04 29.95 o -1 11 2 6061.59 6223.50 74.69 o 0 11 2 3992.65 4031.39 67.35 o 1 11 2 2570.00 2430.90 32.19 o 2 11 2 621.32 595.35 31.07 o 3 11 2 0.17 15.03 17.28 o 4 11 2 53.69 59.29 48.79 o -4 12 2 83.99 79.64 29.04 o -3 12 2 496.62 477.94 32.54 o -2 12 2 60.54 45.66 16.87 o -1 12 2 16.75 13.19 8.29 o 0 12 2 757.60 749.79 23.73 o 1 12 2 529.13 515.58 20.45 o 2 12 2 1674.14 1683.31 47.87 o 3 12 2 427.39 399.45 32.59 o 4 12 2 9.27 4.74 27.33 o -4 13 2 32.89 12.75 28.28 o -3 13 2 2.26 -23.79 20.62 o -2 13 2 159.42 178.31 21.62 o -1 13 2 189.21 203.99 15.49 o 0 13 2 522.40 577.66 22.41 o 1 13 2 93.86 96.20 9.74 o 2 13 2 426.45 385.10 28.25 o 3 13 2 27.37 40.40 23.72 o -3 14 2 182.60 226.39 33.31 o -2 14 2 1142.12 1092.20 40.17 o -1 14 2 76.23 79.84 13.29 o 0 14 2 38.14 38.92 11.74 o 1 14 2 507.92 548.09 23.00 o 2 14 2 1174.01 1207.70 43.70 o 3 14 2 511.42 581.58 38.96 o -3 15 2 1.57 40.86 24.73 o -2 15 2 1133.34 1128.58 42.51 o -1 15 2 1016.06 974.59 29.26 o 0 15 2 970.53 989.51 28.83 o 1 15 2 487.31 460.89 30.17 o 2 15 2 136.80 108.43 22.87 o 3 15 2 87.82 85.64 26.72 o -3 16 2 8.62 43.37 24.14 o -2 16 2 63.28 49.51 20.44 o -1 16 2 596.26 569.79 25.21 o 0 16 2 108.03 104.51 15.96 o 1 16 2 6.09 12.24 11.99 o 2 16 2 4.02 -8.06 20.18 o 3 16 2 39.22 65.30 27.84 o -3 17 2 115.72 88.12 28.04 o -2 17 2 219.74 271.94 27.41 o -1 17 2 1712.76 1588.63 45.53 o 0 17 2 926.49 997.79 38.68 o 1 17 2 1018.03 992.91 66.56 o 2 17 2 129.02 133.60 25.51 o 3 17 2 0.41 -26.66 25.27 o -3 18 2 130.44 163.04 30.62 o -2 18 2 12.55 -10.10 16.25 o -1 18 2 185.59 181.31 16.62 o 0 18 2 128.72 151.03 14.69 o 1 18 2 123.27 113.97 22.17 o 2 18 2 163.00 135.14 58.20 o 3 18 2 5.63 -17.53 27.68 o -3 19 2 24.02 21.73 28.14 o -2 19 2 88.24 97.50 19.46 o -1 19 2 81.38 102.83 15.76 o 0 19 2 382.50 400.43 19.81 o 1 19 2 18.65 22.70 14.42 o 2 19 2 124.77 83.76 26.69 o 3 19 2 7.72 24.12 29.59 o -2 20 2 177.42 142.08 49.81 o -1 20 2 2.63 7.46 14.84 o 0 20 2 33.37 34.14 13.77 o 1 20 2 462.03 490.19 26.75 o 2 20 2 161.28 181.14 30.11 o -2 21 2 10.29 47.20 24.93 o -1 21 2 3.08 17.31 20.02 o 0 21 2 372.57 341.75 20.65 o 1 21 2 10.15 -5.01 15.89 o 2 21 2 44.38 49.80 28.45 o -2 22 2 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