#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223222.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_2223222_Fobs loop_ _publ_author_name 'Kacprzak, Kinga' 'Klis, Tomasz' 'Serwatowski, Janusz' _publ_section_title ; [3-Bromo-2-(3-fluorobenzyloxy)phenyl]boronic acid ; _journal_coeditor_code WM2251 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2250 _journal_volume 65 _journal_year 2009 _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 101.572 _cell_angle_gamma 90.000 _cell_length_a 14.9131 _cell_length_b 4.0214 _cell_length_c 21.9447 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wm2251Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 592 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.17 _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 3 0 0 7442.67 7151.83 98.43 o 4 0 0 6473.76 6526.85 89.45 o 5 0 0 13683.49 13666.25 236.64 o 6 0 0 3830.44 4070.18 73.60 o 7 0 0 1061.90 1113.53 51.03 o 8 0 0 582.35 602.19 48.56 o 9 0 0 380.59 321.73 57.87 o 10 0 0 760.65 680.12 109.90 o 11 0 0 2824.37 2796.67 144.01 o 12 0 0 1944.37 2156.97 141.88 o 13 0 0 2368.42 2097.64 171.57 o 14 0 0 3350.29 3528.73 179.13 o 15 0 0 604.59 707.66 150.88 o 16 0 0 1086.50 1008.93 195.67 o 17 0 0 209.06 182.94 192.42 o 1 1 0 9.25 78.36 22.25 o 2 1 0 295.21 282.65 24.95 o 3 1 0 213.95 199.06 20.83 o 4 1 0 3083.77 2988.83 43.03 o 5 1 0 2499.68 2404.83 49.63 o 6 1 0 4584.58 4459.99 66.90 o 7 1 0 9371.02 9470.98 87.07 o 8 1 0 2639.27 2585.30 55.64 o 9 1 0 3182.65 3222.28 65.82 o 10 1 0 2484.35 2407.23 81.11 o 11 1 0 951.80 959.01 76.21 o 12 1 0 130.52 139.85 51.36 o 13 1 0 260.33 251.31 57.92 o 14 1 0 458.77 271.45 65.25 o 15 1 0 11.09 81.64 62.97 o 16 1 0 30.49 110.71 78.74 o 0 2 0 345.24 287.64 44.66 o 1 2 0 1549.43 1347.11 55.82 o 2 2 0 24.78 29.81 15.30 o 3 2 0 342.95 260.09 25.26 o 4 2 0 289.79 231.21 29.08 o 5 2 0 168.38 140.29 27.59 o 6 2 0 1.06 34.62 20.12 o 7 2 0 9.22 37.63 25.75 o 8 2 0 131.20 134.77 38.68 o 9 2 0 65.94 104.30 39.48 o 10 2 0 14.20 52.08 41.74 o 11 2 0 1128.31 1050.73 89.34 o 12 2 0 12.92 39.44 49.35 o 13 2 0 5.56 69.33 63.47 o 14 2 0 66.20 116.19 78.80 o 15 2 0 18.64 70.15 87.06 o 1 3 0 192.46 219.89 46.10 o 2 3 0 68.35 97.64 39.73 o 3 3 0 693.92 622.78 60.33 o 4 3 0 89.52 86.05 36.87 o 5 3 0 1229.89 1225.28 75.02 o 6 3 0 653.44 591.28 67.63 o 7 3 0 64.96 93.89 49.97 o 8 3 0 1070.55 1009.04 107.66 o 9 3 0 139.63 124.61 56.01 o 10 3 0 332.31 363.06 86.35 o 11 3 0 286.71 232.45 78.50 o 12 3 0 13.41 34.91 65.20 o 13 3 0 173.73 170.46 87.49 o 0 4 0 1104.06 1086.50 143.44 o 1 4 0 1724.58 1850.24 105.27 o 2 4 0 1183.34 1181.58 90.25 o 3 4 0 1250.39 1274.60 107.15 o 4 4 0 1024.76 949.84 92.68 o 5 4 0 492.69 531.54 85.49 o 6 4 0 38.10 116.59 65.37 o 7 4 0 32.31 63.05 64.94 o 8 4 0 15.09 45.99 67.94 o 9 4 0 266.94 284.81 94.97 o -17 1 1 38.05 51.15 86.76 o -16 1 1 1.04 85.47 81.65 o -15 1 1 43.99 82.56 63.30 o -14 1 1 99.85 156.73 67.88 o -13 1 1 859.30 747.59 88.78 o -12 1 1 202.87 209.76 48.69 o -11 1 1 2192.98 2181.51 84.63 o -10 1 1 603.04 520.09 56.52 o -9 1 1 4208.90 4259.94 87.41 o -8 1 1 644.91 623.29 42.65 o -7 1 1 394.11 343.36 31.33 o -6 1 1 7146.24 7124.89 79.96 o -5 1 1 1686.09 1647.36 41.04 o -4 1 1 312.47 302.42 24.61 o -3 1 1 169.09 149.47 19.89 o -2 1 1 12.53 35.07 16.70 o -1 1 1 5943.65 6027.95 70.42 o 0 1 1 14854.56 15009.96 115.76 o 1 1 1 21192.04 21178.43 191.00 o 2 1 1 33.45 41.28 14.51 o 3 1 1 4349.38 4279.25 46.06 o 4 1 1 1842.20 1819.02 46.04 o 5 1 1 13671.70 13632.39 102.33 o 6 1 1 1197.55 1119.12 44.28 o 7 1 1 399.70 356.78 37.54 o 8 1 1 947.49 832.33 44.08 o 9 1 1 2109.33 2048.58 69.47 o 10 1 1 103.97 104.36 38.56 o 11 1 1 266.56 245.73 50.91 o 12 1 1 457.12 361.57 63.32 o 13 1 1 102.66 102.67 54.27 o 14 1 1 264.50 251.96 71.13 o 15 1 1 184.37 192.11 68.71 o 16 1 1 91.13 187.68 87.86 o -15 2 1 454.06 376.53 105.19 o -14 2 1 719.92 718.12 107.87 o -13 2 1 214.54 318.35 89.98 o -12 2 1 1099.45 1115.18 101.46 o -11 2 1 328.51 293.98 58.85 o -10 2 1 225.29 155.36 49.38 o -9 2 1 4.28 46.76 37.58 o -8 2 1 591.66 574.71 59.88 o -7 2 1 949.68 949.32 64.20 o -6 2 1 1281.20 1262.34 51.01 o -5 2 1 4705.13 4751.06 69.70 o -4 2 1 3707.57 3569.58 59.92 o -3 2 1 4348.58 4362.30 60.09 o -2 2 1 9002.02 9040.28 92.06 o -1 2 1 4162.18 4038.92 59.24 o 0 2 1 6826.23 6776.59 74.55 o 1 2 1 3523.41 3495.06 52.75 o 2 2 1 2955.85 2912.92 50.89 o 3 2 1 1610.60 1425.81 52.69 o 4 2 1 1181.35 1188.95 42.74 o 5 2 1 494.97 435.16 33.00 o 6 2 1 48.41 56.86 24.81 o 7 2 1 633.57 612.82 45.77 o 8 2 1 1517.06 1535.15 63.93 o 9 2 1 1154.68 1084.11 67.85 o 10 2 1 2829.85 2840.89 98.76 o 11 2 1 2749.80 2822.12 102.67 o 12 2 1 2234.09 2180.10 101.25 o 13 2 1 1773.26 1669.01 120.62 o 14 2 1 1574.42 1625.85 170.23 o 15 2 1 725.67 634.35 131.09 o -13 3 1 87.39 164.73 93.11 o -12 3 1 122.99 175.44 83.07 o -11 3 1 608.74 549.98 99.42 o -10 3 1 3867.53 4041.80 154.54 o -9 3 1 2759.31 2847.01 122.55 o -8 3 1 1288.45 1482.99 106.42 o -7 3 1 1858.18 1875.77 92.35 o -6 3 1 2784.30 2735.43 93.08 o -5 3 1 1535.31 1501.31 76.89 o -4 3 1 42.85 77.35 36.63 o -3 3 1 83.51 78.10 34.26 o -2 3 1 74.99 76.63 33.10 o -1 3 1 173.38 205.33 51.13 o 0 3 1 866.82 870.63 64.94 o 1 3 1 591.44 506.41 53.34 o 2 3 1 2782.04 2821.72 80.90 o 3 3 1 3406.59 3393.84 89.62 o 4 3 1 4133.41 4225.66 95.56 o 5 3 1 2839.10 2753.32 85.91 o 6 3 1 3144.04 3197.52 114.83 o 7 3 1 1654.59 1733.85 100.36 o 8 3 1 1677.71 1684.57 100.97 o 9 3 1 335.16 340.54 71.79 o 10 3 1 34.37 98.36 74.17 o 11 3 1 28.49 62.07 58.39 o 12 3 1 41.15 101.52 75.34 o 13 3 1 28.15 165.33 92.28 o -9 4 1 2.82 41.80 71.47 o -8 4 1 194.14 194.98 90.73 o -7 4 1 81.84 141.23 74.93 o -6 4 1 444.92 448.24 97.51 o -5 4 1 17.97 63.56 52.87 o -4 4 1 25.95 89.11 56.13 o -3 4 1 363.54 273.09 68.87 o -2 4 1 1073.75 1023.51 85.66 o -1 4 1 638.75 541.24 75.97 o 0 4 1 177.60 113.69 50.45 o 1 4 1 384.76 384.30 68.25 o 2 4 1 63.12 110.34 48.49 o 3 4 1 45.49 93.74 52.46 o 4 4 1 37.77 79.22 56.78 o 5 4 1 140.05 115.83 64.22 o 6 4 1 138.60 164.45 73.52 o 7 4 1 158.74 177.71 83.76 o 8 4 1 13.12 43.63 68.47 o 9 4 1 53.20 163.80 83.44 o -17 0 2 769.73 806.29 202.68 o -16 0 2 1003.94 1058.45 167.65 o -15 0 2 1432.04 1462.24 174.47 o -14 0 2 1044.64 993.07 148.85 o -13 0 2 5.30 93.22 82.86 o -12 0 2 10.68 80.93 59.38 o -11 0 2 91.37 94.87 51.55 o -10 0 2 4.88 47.38 33.11 o -9 0 2 989.99 932.36 77.75 o -8 0 2 5172.33 5159.85 133.81 o -7 0 2 103.32 100.07 42.29 o -6 0 2 18069.74 18594.35 157.31 o -5 0 2 15149.54 15172.40 155.67 o -4 0 2 34617.05 34372.27 503.62 o -3 0 2 14530.65 14293.22 278.09 o -2 0 2 12394.00 3942.82 1900.29 o 2 0 2 4316.91 4229.49 63.91 o 3 0 2 730.89 693.91 40.87 o 4 0 2 321.30 313.35 32.88 o 5 0 2 9876.95 9928.89 108.72 o 6 0 2 963.50 825.17 52.35 o 7 0 2 680.29 653.50 53.47 o 8 0 2 4223.32 4021.91 84.46 o 9 0 2 4984.72 4673.43 117.26 o 10 0 2 9726.02 9632.81 233.47 o 11 0 2 944.32 968.93 131.48 o 12 0 2 6396.06 6316.04 185.84 o 13 0 2 1038.19 1049.37 160.52 o 14 0 2 647.94 660.12 146.49 o 15 0 2 725.42 646.51 170.76 o 16 0 2 37.10 60.07 128.44 o 17 0 2 555.57 359.39 147.39 o -17 1 2 6.14 108.02 93.59 o -16 1 2 575.96 423.41 96.17 o -15 1 2 404.63 288.63 82.73 o -14 1 2 223.06 156.46 79.96 o -13 1 2 1147.72 1076.97 88.33 o -12 1 2 810.41 785.08 67.25 o -11 1 2 3360.85 3404.78 94.78 o -10 1 2 2334.07 2338.18 76.97 o -9 1 2 2197.74 2312.44 72.60 o -8 1 2 522.30 483.50 40.93 o -7 1 2 13.33 39.48 18.10 o -6 1 2 3427.91 3437.79 50.31 o -5 1 2 311.17 297.69 27.14 o -4 1 2 45.26 78.07 17.83 o -3 1 2 10.62 40.75 15.70 o -2 1 2 4000.94 3973.82 53.82 o -1 1 2 1560.88 1618.04 40.65 o 0 1 2 32.79 49.26 15.22 o 1 1 2 20058.04 20116.91 113.42 o 2 1 2 17904.38 17618.58 131.63 o 3 1 2 10180.54 10011.88 72.32 o 4 1 2 2557.00 2499.08 50.48 o 5 1 2 9061.67 8951.49 86.80 o 6 1 2 4860.37 4873.46 72.75 o 7 1 2 1969.82 1961.71 53.93 o 8 1 2 604.53 503.39 42.45 o 9 1 2 17.30 40.19 22.87 o 10 1 2 362.67 405.27 50.98 o 11 1 2 35.25 46.46 35.50 o 12 1 2 301.60 329.12 63.99 o 13 1 2 880.07 816.49 91.08 o 14 1 2 913.73 745.45 99.20 o 15 1 2 687.71 746.80 105.97 o 16 1 2 777.56 789.67 126.30 o -15 2 2 138.79 148.88 90.24 o -14 2 2 4.46 92.97 65.67 o -13 2 2 47.48 104.02 76.69 o -12 2 2 50.00 128.36 54.40 o -11 2 2 72.85 63.45 43.81 o -10 2 2 387.44 318.09 69.90 o -9 2 2 842.91 791.60 69.05 o -8 2 2 3.43 66.32 33.60 o -7 2 2 827.43 854.89 58.54 o -6 2 2 244.69 228.01 36.00 o -5 2 2 459.62 444.33 40.34 o -4 2 2 874.41 857.16 48.93 o -3 2 2 474.05 413.33 36.35 o -2 2 2 398.92 366.08 33.29 o -1 2 2 125.53 145.81 30.13 o 0 2 2 694.21 711.07 34.04 o 1 2 2 3318.45 3302.71 47.87 o 2 2 2 2.20 25.85 16.74 o 3 2 2 82.14 83.85 22.92 o 4 2 2 24.36 42.59 17.21 o 5 2 2 2.27 74.78 21.53 o 6 2 2 87.09 109.26 26.38 o 7 2 2 722.87 739.90 50.95 o 8 2 2 819.15 855.46 61.59 o 9 2 2 534.13 498.93 55.37 o 10 2 2 61.25 64.73 37.97 o 11 2 2 232.64 214.01 55.20 o 12 2 2 6.52 65.77 46.99 o 13 2 2 7.29 49.47 44.82 o 14 2 2 124.24 144.78 87.70 o 15 2 2 138.51 108.72 76.09 o -13 3 2 17.81 95.17 80.20 o -12 3 2 14.84 85.69 65.26 o -11 3 2 520.70 521.15 106.15 o -10 3 2 147.83 174.46 70.93 o -9 3 2 483.09 435.46 74.16 o -8 3 2 44.66 97.39 47.13 o -7 3 2 234.19 248.23 54.87 o -6 3 2 284.29 230.25 55.54 o -5 3 2 72.48 67.57 37.56 o -4 3 2 59.76 77.90 38.30 o -3 3 2 538.16 516.60 55.89 o -2 3 2 27.29 51.61 30.47 o -1 3 2 415.78 435.99 58.06 o 0 3 2 481.30 446.75 53.38 o 1 3 2 187.83 169.04 44.84 o 2 3 2 197.03 198.44 46.82 o 3 3 2 692.51 653.54 60.12 o 4 3 2 2009.84 1945.60 83.87 o 5 3 2 456.07 377.99 56.54 o 6 3 2 165.97 161.17 51.19 o 7 3 2 467.79 393.95 70.05 o 8 3 2 66.55 94.10 49.79 o 9 3 2 599.85 500.48 73.81 o 10 3 2 321.74 190.33 71.83 o 11 3 2 298.47 244.20 82.47 o 12 3 2 110.48 156.98 85.60 o 13 3 2 25.37 95.21 85.25 o -9 4 2 1064.44 1011.51 147.43 o -8 4 2 187.04 176.43 88.37 o -7 4 2 488.27 497.23 93.85 o -6 4 2 708.85 704.99 108.57 o -5 4 2 3102.46 3214.44 139.22 o -4 4 2 1509.47 1488.47 119.77 o -3 4 2 218.11 271.97 65.81 o -2 4 2 921.96 930.47 91.78 o -1 4 2 1728.48 1657.90 102.82 o 0 4 2 567.81 576.53 75.45 o 1 4 2 216.47 175.84 58.93 o 2 4 2 419.26 388.11 69.90 o 3 4 2 14.18 69.64 55.71 o 4 4 2 318.10 292.12 81.62 o 5 4 2 113.69 138.16 70.06 o 6 4 2 486.80 496.91 92.89 o 7 4 2 515.48 561.93 91.82 o 8 4 2 985.71 848.21 118.92 o 9 4 2 800.52 825.99 115.51 o -17 1 3 56.85 106.37 106.34 o -16 1 3 172.73 185.00 97.32 o -15 1 3 1019.82 959.94 128.72 o -14 1 3 1179.12 1155.67 111.43 o -13 1 3 484.29 432.23 66.17 o -12 1 3 354.58 307.78 48.68 o -11 1 3 1389.24 1331.16 76.32 o -10 1 3 175.35 164.98 43.90 o -9 1 3 736.52 732.30 53.08 o -8 1 3 267.78 276.84 42.33 o -7 1 3 541.22 552.57 42.86 o -6 1 3 13.91 30.95 19.25 o -5 1 3 565.12 605.25 39.70 o -4 1 3 1527.90 1512.90 45.97 o -3 1 3 2397.03 2393.22 47.10 o -2 1 3 873.07 881.22 33.37 o -1 1 3 14821.65 14856.06 108.74 o 0 1 3 3056.67 3037.27 48.26 o 1 1 3 13298.69 13203.21 123.93 o 2 1 3 46.57 83.95 21.99 o 3 1 3 539.26 542.20 30.87 o 4 1 3 6616.40 6627.78 70.56 o 5 1 3 172.96 141.68 31.02 o 6 1 3 88.18 102.29 26.01 o 7 1 3 1162.89 1162.18 47.51 o 8 1 3 185.59 207.18 35.99 o 9 1 3 782.87 737.91 53.47 o 10 1 3 1020.76 917.65 63.36 o 11 1 3 636.54 676.14 79.42 o 12 1 3 69.02 87.39 54.76 o 13 1 3 1436.73 1421.98 111.80 o 14 1 3 467.46 520.39 94.85 o 15 1 3 907.12 824.15 105.71 o 16 1 3 182.28 195.65 92.10 o -16 2 3 208.59 167.56 122.91 o -15 2 3 30.63 81.13 93.75 o -14 2 3 18.61 89.17 76.75 o -13 2 3 53.30 53.60 61.07 o -12 2 3 14.55 87.95 50.84 o -11 2 3 91.84 135.23 54.74 o -10 2 3 866.58 937.56 75.99 o -9 2 3 2907.17 2928.09 85.58 o -8 2 3 2442.74 2463.62 84.33 o -7 2 3 1903.63 1972.57 78.16 o -6 2 3 6129.29 6261.84 94.56 o -5 2 3 5272.88 5355.64 79.24 o -4 2 3 7334.07 7371.48 86.79 o -3 2 3 1140.08 1125.06 45.57 o -2 2 3 1559.52 1486.53 48.94 o -1 2 3 4852.08 4816.18 67.02 o 0 2 3 1749.97 1747.00 46.94 o 1 2 3 400.37 392.03 31.80 o 2 2 3 257.17 260.52 29.39 o 3 2 3 502.78 455.87 35.15 o 4 2 3 3115.98 3212.60 52.79 o 5 2 3 4201.49 4195.36 68.10 o 6 2 3 3425.19 3523.87 69.05 o 7 2 3 5688.61 5857.14 86.95 o 8 2 3 5526.66 5598.45 93.33 o 9 2 3 4806.31 4836.19 106.59 o 10 2 3 2334.89 2459.04 85.87 o 11 2 3 306.84 345.07 61.77 o 12 2 3 1621.62 1640.26 111.26 o 13 2 3 646.08 672.36 100.76 o 14 2 3 211.27 255.23 82.48 o 15 2 3 0.70 39.63 73.37 o -13 3 3 748.50 682.23 131.09 o -12 3 3 651.25 680.65 121.81 o -11 3 3 2259.14 2131.63 154.30 o -10 3 3 1850.42 1882.20 127.40 o -9 3 3 11.00 95.20 48.44 o -8 3 3 44.69 83.15 43.68 o -7 3 3 21.71 95.61 42.83 o -6 3 3 20.42 41.44 39.43 o -5 3 3 189.11 178.91 52.56 o -4 3 3 2743.10 2824.13 84.30 o -3 3 3 490.32 436.41 51.67 o -2 3 3 1204.39 1165.35 61.98 o -1 3 3 2127.74 2050.53 78.07 o 0 3 3 3434.72 3483.72 93.16 o 1 3 3 3299.09 3282.43 91.11 o 2 3 3 3993.15 3944.72 92.09 o 3 3 3 2549.54 2529.20 79.67 o 4 3 3 973.07 987.86 76.59 o 5 3 3 741.35 771.42 74.39 o 6 3 3 764.12 833.29 79.81 o 7 3 3 271.59 248.72 63.52 o 8 3 3 13.82 55.99 45.97 o 9 3 3 157.05 124.59 57.92 o 10 3 3 5.97 72.93 55.68 o 11 3 3 160.10 86.60 69.23 o 12 3 3 516.43 498.11 99.49 o -9 4 3 2.82 104.82 103.72 o -8 4 3 329.06 251.03 83.63 o -7 4 3 335.46 302.35 94.71 o -6 4 3 109.91 149.43 76.64 o -5 4 3 392.60 357.97 79.27 o -4 4 3 468.87 386.74 76.55 o -3 4 3 1018.53 1032.95 101.40 o -2 4 3 14.96 66.89 50.35 o -1 4 3 1.49 53.65 44.20 o 0 4 3 101.42 109.55 55.10 o 1 4 3 3.75 52.52 49.72 o 2 4 3 3.71 54.35 55.97 o 3 4 3 99.13 103.94 56.89 o 4 4 3 76.44 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