#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/85/2208512.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_2208512_Fobs loop_ _publ_author_name 'Serwatowski, Janusz' 'Klis, Tomasz' 'Kacprzak, Kinga' _publ_section_title ; 3-Bromo-2-(2-fluorobenzyloxy)phenylboronic acid ; _journal_coeditor_code BT2019 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1308 _journal_page_last o1309 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.084 _cell_angle_beta 90.026 _cell_angle_gamma 92.089 _cell_length_a 4.0226 _cell_length_b 15.2777 _cell_length_c 21.6853 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt2019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 591 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.51 _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, -z' 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 2211.26 2182.80 71.30 o 2 0 0 1917.19 1840.93 89.54 o 3 0 0 188.06 155.71 67.32 o 4 0 0 623.36 608.18 130.76 o -4 1 0 464.27 399.60 85.58 o -3 1 0 49.98 64.18 49.21 o -2 1 0 3861.80 3573.00 135.21 o -1 1 0 222.13 201.78 27.85 o 1 1 0 542.76 501.62 55.97 o 2 1 0 1910.58 1727.15 92.89 o 3 1 0 8.95 49.60 46.87 o 4 1 0 1055.09 948.32 151.18 o -4 2 0 408.76 507.15 112.68 o -3 2 0 14.73 46.62 45.73 o -2 2 0 3066.47 2855.31 57.46 o -1 2 0 467.21 476.08 31.28 o 1 2 0 11.85 20.00 14.34 o 2 2 0 660.60 682.34 74.43 o 3 2 0 268.95 247.73 79.43 o 4 2 0 530.92 508.37 164.56 o -4 3 0 17.56 52.69 66.26 o -3 3 0 312.20 279.77 65.19 o -2 3 0 904.62 831.18 41.23 o -1 3 0 2785.33 2582.15 53.59 o 0 3 0 8618.46 8233.18 612.78 o 1 3 0 384.58 306.92 36.38 o 2 3 0 348.59 275.37 59.33 o 3 3 0 100.53 100.19 78.74 o 4 3 0 1781.21 1511.06 149.50 o -4 4 0 212.30 509.79 112.95 o -3 4 0 747.18 681.80 89.42 o -2 4 0 1455.20 1345.84 50.49 o -1 4 0 4681.57 4656.84 140.76 o 0 4 0 1881.17 2011.89 105.87 o 1 4 0 8442.33 8369.13 186.62 o 2 4 0 118.47 79.35 32.68 o 3 4 0 253.51 189.89 84.18 o 4 4 0 659.09 536.46 140.15 o -4 5 0 0.07 79.63 64.43 o -3 5 0 132.16 129.04 62.16 o -2 5 0 326.82 257.43 38.21 o -1 5 0 8601.09 8465.94 149.66 o 0 5 0 17532.02 18395.43 1004.97 o 1 5 0 117.44 199.03 44.91 o 2 5 0 89.27 62.47 28.70 o 3 5 0 341.03 376.20 154.89 o 4 5 0 629.94 523.41 154.69 o -4 6 0 164.08 137.53 69.22 o -3 6 0 825.69 707.52 115.28 o -2 6 0 395.54 377.04 56.66 o -1 6 0 9268.99 8757.13 137.72 o 0 6 0 10806.68 12124.78 641.33 o 1 6 0 7226.30 7145.17 296.38 o 2 6 0 13.44 26.55 28.60 o 3 6 0 471.16 509.06 132.78 o 4 6 0 42.05 78.87 107.40 o -4 7 0 1.29 33.18 81.66 o -3 7 0 1394.80 1355.32 119.12 o -2 7 0 216.32 224.76 60.39 o -1 7 0 10180.20 11242.03 141.82 o 0 7 0 990.39 1115.59 58.43 o 1 7 0 6558.40 7269.15 226.82 o 2 7 0 116.14 83.37 32.19 o 3 7 0 492.21 603.42 129.06 o 4 7 0 637.76 460.97 189.66 o -4 8 0 403.03 423.77 105.51 o -3 8 0 1083.27 1055.94 124.14 o -2 8 0 1106.77 1092.68 71.16 o -1 8 0 6406.86 6113.98 164.37 o 0 8 0 20.59 42.87 25.21 o 1 8 0 304.08 315.17 46.37 o 2 8 0 0.10 29.22 26.98 o 3 8 0 2205.12 2186.28 135.98 o 4 8 0 25.59 50.44 131.28 o -4 9 0 57.75 116.98 75.62 o -3 9 0 964.61 1156.68 128.65 o -2 9 0 943.98 808.62 70.68 o -1 9 0 4612.01 4879.16 153.55 o 0 9 0 427.01 400.48 48.32 o 1 9 0 1345.02 1506.22 73.87 o 2 9 0 34.89 45.04 29.36 o 3 9 0 938.26 846.13 113.94 o 4 9 0 180.44 156.71 166.93 o -4 10 0 5.49 93.88 83.67 o -3 10 0 23.75 88.75 66.06 o -2 10 0 3152.59 3247.82 119.72 o -1 10 0 2450.18 2233.26 109.40 o 0 10 0 648.35 618.33 66.58 o 1 10 0 28.67 46.22 28.50 o 2 10 0 61.72 33.94 30.77 o 3 10 0 358.59 318.19 114.28 o -3 11 0 325.06 325.51 120.29 o -2 11 0 2434.06 2542.26 117.67 o -1 11 0 777.90 741.13 85.80 o 0 11 0 4584.02 5205.18 225.01 o 1 11 0 638.73 470.11 81.79 o 2 11 0 45.46 64.43 38.10 o 3 11 0 542.52 540.46 163.72 o -3 12 0 359.01 384.88 93.04 o -2 12 0 3095.45 3113.10 127.42 o -1 12 0 329.84 354.51 97.39 o 0 12 0 703.90 733.44 75.24 o 1 12 0 265.92 183.79 50.33 o 2 12 0 298.11 235.86 51.23 o 3 12 0 75.94 68.99 81.46 o -3 13 0 312.87 397.27 165.37 o -2 13 0 3153.87 3405.34 144.37 o -1 13 0 32.28 70.81 52.06 o 0 13 0 2972.80 3189.57 174.41 o 1 13 0 5.28 31.86 34.98 o 2 13 0 1337.04 1422.17 95.39 o 3 13 0 32.92 97.56 114.18 o -3 14 0 42.49 128.99 122.11 o -2 14 0 1781.34 1711.42 155.98 o -1 14 0 83.32 128.84 75.81 o 0 14 0 856.29 1066.86 138.33 o 1 14 0 593.40 378.23 79.03 o 2 14 0 314.47 166.07 76.07 o -2 15 0 1376.46 1324.45 143.46 o -1 15 0 334.13 367.62 109.88 o 0 15 0 44.14 123.08 75.94 o 1 15 0 148.31 103.18 68.87 o 2 15 0 365.77 213.15 96.53 o -2 16 0 708.18 632.25 187.13 o -1 16 0 669.95 796.23 189.23 o 0 16 0 118.18 137.38 83.28 o 1 16 0 227.80 116.98 108.43 o -1 17 0 565.48 671.55 217.30 o 0 17 0 33.18 28.98 78.43 o 1 17 0 151.02 144.25 102.79 o -1 -17 1 210.26 170.89 116.03 o 0 -17 1 691.50 735.21 144.96 o 1 -17 1 8.04 16.06 72.74 o -1 -16 1 126.60 89.67 101.95 o 0 -16 1 2189.52 2453.94 218.65 o 1 -16 1 1.52 49.72 69.57 o 2 -16 1 7.51 50.73 89.07 o -2 -15 1 920.59 917.93 199.47 o -1 -15 1 0.10 92.01 64.90 o 0 -15 1 1878.02 2324.68 162.35 o 1 -15 1 10.35 79.04 73.09 o 2 -15 1 17.34 24.85 73.85 o -2 -14 1 1938.15 1205.34 508.48 o -1 -14 1 43.63 63.40 50.94 o 0 -14 1 2941.75 3354.84 160.92 o 1 -14 1 307.00 323.77 121.68 o 2 -14 1 0.29 75.09 63.61 o 3 -14 1 7.20 102.38 103.86 o -3 -13 1 21.52 12.29 83.12 o -2 -13 1 401.45 440.93 84.70 o -1 -13 1 1085.55 1015.80 113.69 o 0 -13 1 1738.14 1601.24 145.81 o 1 -13 1 45.08 46.22 40.78 o 2 -13 1 657.21 583.18 120.26 o 3 -13 1 254.81 221.54 115.83 o -3 -12 1 21.97 50.15 87.65 o -2 -12 1 2370.21 2252.61 98.69 o -1 -12 1 1870.57 1936.61 108.68 o 0 -12 1 658.30 654.22 79.76 o 1 -12 1 674.00 636.52 85.24 o 2 -12 1 192.00 106.67 52.32 o 3 -12 1 106.35 77.39 95.11 o -3 -11 1 605.49 603.11 162.07 o -2 -11 1 924.05 867.81 101.12 o -1 -11 1 2009.71 2091.71 88.02 o 0 -11 1 2341.24 2475.19 105.52 o 1 -11 1 189.02 222.89 73.11 o 2 -11 1 124.84 113.41 47.99 o 3 -11 1 1711.26 1678.32 140.93 o -3 -10 1 1147.44 1327.07 183.82 o -2 -10 1 28.00 69.35 38.20 o -1 -10 1 6084.91 6079.13 247.99 o 0 -10 1 187.82 258.19 60.41 o 1 -10 1 188.23 142.84 54.04 o 2 -10 1 104.73 107.94 47.86 o 3 -10 1 2170.68 2547.54 158.11 o 4 -10 1 428.31 708.34 162.94 o -4 -9 1 338.45 295.93 227.19 o -3 -9 1 2550.97 2522.69 168.80 o -2 -9 1 112.00 59.55 38.31 o -1 -9 1 5066.23 4876.75 166.08 o 0 -9 1 7.63 32.69 23.05 o 1 -9 1 245.20 307.81 87.54 o 2 -9 1 0.92 26.03 29.59 o 3 -9 1 2145.56 2449.24 185.54 o 4 -9 1 656.03 671.96 162.16 o -4 -8 1 254.43 177.96 173.39 o -3 -8 1 3356.31 3227.90 180.56 o -2 -8 1 539.57 433.92 54.65 o -1 -8 1 5202.27 5219.29 221.96 o 0 -8 1 275.14 300.83 40.49 o 1 -8 1 18.67 39.17 32.38 o 2 -8 1 0.11 22.75 28.89 o 3 -8 1 2262.35 2619.91 151.11 o 4 -8 1 24.99 219.03 116.82 o -4 -7 1 65.52 13.45 139.22 o -3 -7 1 2241.35 2392.04 136.86 o -2 -7 1 314.74 273.07 47.95 o -1 -7 1 1221.38 1093.46 54.51 o 0 -7 1 6.49 22.48 18.17 o 1 -7 1 1092.91 1099.44 64.39 o 2 -7 1 285.14 299.55 54.09 o 3 -7 1 5455.51 5988.00 190.90 o 4 -7 1 797.31 698.51 135.70 o -4 -6 1 114.91 142.31 186.97 o -3 -6 1 2904.19 3230.86 187.42 o -2 -6 1 2383.61 2377.35 91.15 o -1 -6 1 8680.73 9069.79 285.19 o 0 -6 1 55.64 57.17 20.13 o 1 -6 1 3532.40 3744.74 88.36 o 2 -6 1 356.21 293.52 57.62 o 3 -6 1 3527.83 3761.30 160.81 o 4 -6 1 91.70 94.36 67.30 o -4 -5 1 885.71 731.89 143.70 o -3 -5 1 2467.35 2644.72 167.54 o -2 -5 1 4040.07 4028.95 81.25 o -1 -5 1 9649.55 10290.74 137.56 o 0 -5 1 3261.96 3323.35 142.85 o 1 -5 1 195.26 161.74 37.03 o 2 -5 1 883.41 764.92 45.48 o 3 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93.79 o 2 -1 1 4298.15 3715.63 265.34 o 3 -1 1 421.51 408.64 89.06 o 4 -1 1 1202.65 1360.53 124.52 o -4 0 1 1968.74 1881.10 136.34 o -3 0 1 1479.12 1533.77 123.76 o -2 0 1 4759.94 4456.40 113.81 o -1 0 1 3359.27 3422.14 111.45 o 1 0 1 18951.30 19223.22 152.54 o 2 0 1 4038.93 3938.22 143.65 o 3 0 1 205.58 246.64 112.99 o 4 0 1 1231.78 1268.99 148.94 o -4 1 1 308.80 413.64 117.29 o -3 1 1 980.32 870.78 94.34 o -2 1 1 1954.10 1672.94 63.19 o -1 1 1 22004.82 22196.08 154.52 o 1 1 1 11480.47 11605.07 121.05 o 2 1 1 3927.52 3760.12 120.15 o 3 1 1 1411.74 1733.19 129.28 o 4 1 1 1079.33 1133.98 165.91 o -4 2 1 884.02 839.67 110.41 o -3 2 1 3300.93 3326.82 122.96 o -2 2 1 1669.23 1571.42 44.83 o -1 2 1 246.58 251.74 29.23 o 0 2 1 8.16 19.09 16.04 o 1 2 1 270.23 223.32 35.14 o 2 2 1 2337.70 2322.03 99.24 o 3 2 1 6068.09 6724.72 191.86 o 4 2 1 471.34 438.30 117.28 o -4 3 1 294.81 279.57 100.56 o -3 3 1 5236.54 5680.18 139.49 o -2 3 1 1105.04 1066.92 43.29 o -1 3 1 1671.34 1620.09 57.26 o 0 3 1 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