#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014118.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_2014118_Fobs loop_ _publ_author_name 'Sopkov\'a-de Oliveira Santos, Jana' 'Bouillon, Alexandre' 'Lancelot, Jean-Charles' 'Rault, Sylvain' _publ_section_title ; 2-(6-Bromopyridin-2-yl)-6-methyl-[1,3,6,2]dioxazaborocane, a new stable (pyridin-2-yl)boronic acid derivative ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o582 _journal_page_last o584 _journal_volume 60 _journal_year 2004 _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.7716 _cell_length_b 7.0104 _cell_length_c 15.5546 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7114 _[local]_cod_data_source_file dn1051Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ***** JCL - ACIDE BR5, group Pbc21-Pca21, February 2003 *************' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.20 _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+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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 2 0 -21 87.08 107.18 8.32 o 4 0 -21 21.84 46.23 8.34 o 1 1 -21 3.80 -6.17 14.86 o 2 1 -21 27.67 33.30 8.36 o 3 1 -21 38.40 36.67 8.54 o 1 2 -21 96.71 112.64 9.49 o 2 2 -21 18.90 8.14 8.93 o 0 0 -20 239.93 276.21 8.86 o 2 0 -20 39.31 58.68 7.57 o 4 0 -20 118.63 134.92 8.19 o 6 0 -20 48.97 76.55 8.62 o 0 1 -20 73.99 63.87 8.86 o 1 1 -20 42.99 49.42 8.09 o 2 1 -20 3.79 -13.30 13.38 o 3 1 -20 3.95 11.33 7.65 o 4 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108.22 107.90 7.25 o 11 5 -2 30.00 29.93 8.24 o 12 5 -2 10.86 28.71 8.87 o 0 6 -2 422.01 366.85 6.73 o 1 6 -2 432.92 451.74 7.89 o 2 6 -2 27.92 24.96 5.65 o 3 6 -2 289.36 390.90 8.82 o 4 6 -2 153.41 175.09 7.37 o 5 6 -2 1513.84 1661.25 21.35 o 6 6 -2 31.45 38.34 6.49 o 7 6 -2 62.78 84.72 6.71 o 8 6 -2 2.76 4.94 12.64 o 9 6 -2 77.18 85.96 8.13 o 10 6 -2 19.05 29.76 8.54 o 11 6 -2 0.53 -2.20 16.23 o 0 7 -2 576.32 449.43 7.72 o 1 7 -2 394.33 356.60 6.73 o 2 7 -2 124.16 112.23 6.28 o 3 7 -2 34.75 39.31 6.76 o 4 7 -2 154.22 196.86 8.67 o 5 7 -2 209.68 261.48 9.50 o 6 7 -2 116.77 142.13 8.70 o 7 7 -2 11.54 20.34 8.81 o 8 7 -2 71.25 79.45 9.19 o 9 7 -2 18.17 22.00 9.49 o 10 7 -2 41.92 44.32 10.09 o 0 8 -2 557.91 447.11 8.38 o 1 8 -2 21.61 31.07 6.02 o 2 8 -2 2.65 11.06 6.22 o 3 8 -2 24.25 14.63 6.85 o 4 8 -2 318.04 366.98 9.50 o 5 8 -2 43.06 54.07 9.29 o 6 8 -2 64.61 107.11 11.34 o 7 8 -2 3.72 -6.25 19.14 o 8 8 -2 22.90 36.64 11.13 o 0 9 -2 107.22 88.12 7.29 o 1 9 -2 110.38 89.60 7.51 o 2 9 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426.92 455.17 7.82 o 10 2 -1 9.45 8.05 4.79 o 11 2 -1 132.67 126.10 5.69 o 12 2 -1 18.08 13.66 5.78 o 13 2 -1 40.16 30.49 7.07 o 14 2 -1 18.05 0.00 13.38 o 1 3 -1 3515.32 4420.63 23.70 o 2 3 -1 1958.00 1894.21 13.50 o 3 3 -1 3338.10 3259.40 16.42 o 4 3 -1 409.80 428.17 7.49 o 5 3 -1 57.77 54.71 3.17 o 6 3 -1 328.43 325.57 5.65 o 7 3 -1 1388.52 1444.11 13.41 o 8 3 -1 765.82 788.45 11.66 o 9 3 -1 17.37 14.63 4.69 o 10 3 -1 96.45 94.64 5.59 o 11 3 -1 34.10 34.25 6.02 o 12 3 -1 15.51 17.63 6.59 o 13 3 -1 40.92 48.72 7.72 o 14 3 -1 2.98 1.60 8.36 o 1 4 -1 225.48 312.14 5.85 o 2 4 -1 6711.09 7761.77 32.91 o 3 4 -1 177.89 209.53 4.61 o 4 4 -1 1008.83 969.80 12.23 o 5 4 -1 115.61 119.90 4.26 o 6 4 -1 1198.74 1195.94 13.75 o 7 4 -1 96.28 82.40 4.72 o 8 4 -1 345.30 351.97 6.41 o 9 4 -1 184.23 184.25 5.98 o 10 4 -1 18.28 22.09 6.04 o 11 4 -1 0.94 -11.98 11.98 o 12 4 -1 70.48 75.84 8.29 o 13 4 -1 1.73 4.61 15.27 o 1 5 -1 102.03 106.54 4.90 o 2 5 -1 1133.12 1594.24 21.14 o 3 5 -1 800.51 972.61 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8 -1 14.08 -1.09 19.29 o 8 8 -1 27.23 43.43 11.26 o 1 9 -1 64.40 52.77 7.26 o 2 9 -1 176.28 160.12 8.03 o 3 9 -1 46.78 51.71 7.86 o 4 9 -1 46.12 57.27 8.45 o 5 9 -1 1.12 4.36 15.73 o 6 9 -1 40.20 66.16 10.01 o 2 0 0 406.53 355.68 2.72 o 4 0 0 5502.32 5793.96 53.08 o 6 0 0 1211.01 1086.15 8.36 o 8 0 0 1729.46 1660.80 12.08 o 10 0 0 696.03 617.05 10.55 o 12 0 0 23.30 31.37 5.19 o 14 0 0 0.66 -9.54 12.58 o 0 1 0 167.15 321.83 5.27 o 1 1 0 27.87 28.96 0.95 o 2 1 0 3485.29 3598.41 35.89 o 3 1 0 1183.39 1238.93 6.34 o 4 1 0 1021.39 942.49 6.45 o 5 1 0 2427.00 2528.45 11.19 o 6 1 0 523.78 521.14 6.77 o 7 1 0 5.90 9.34 2.74 o 8 1 0 1.58 2.24 3.13 o 9 1 0 148.64 171.77 4.10 o 10 1 0 367.31 380.97 6.85 o 11 1 0 1.34 1.20 4.72 o 12 1 0 5.01 0.84 9.56 o 13 1 0 17.57 27.83 6.55 o 14 1 0 1.47 -12.66 12.66 o 15 1 0 49.03 42.50 8.25 o 0 2 0 705.06 993.59 10.47 o 1 2 0 4055.96 3992.74 15.99 o 2 2 0 189.88 198.86 3.36 o 3 2 0 459.04 523.25 5.90 o 4 2 0 552.07 650.42 6.71 o 5 2 0 9171.11 9380.52 89.33 o 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6.48 10.01 o 0 8 0 590.68 476.17 8.41 o 1 8 0 10.11 -1.04 10.68 o 2 8 0 107.34 108.32 6.48 o 3 8 0 2.27 16.78 6.62 o 4 8 0 201.70 223.19 9.00 o 5 8 0 24.35 21.35 9.30 o 6 8 0 55.56 80.02 11.45 o 7 8 0 0.24 19.51 11.30 o 8 8 0 0.43 -8.08 19.43 o 0 9 0 245.93 233.27 7.76 o 1 9 0 18.35 19.72 6.99 o 2 9 0 68.33 67.19 7.51 o 3 9 0 26.83 36.18 7.86 o 4 9 0 79.11 91.24 8.59 o 5 9 0 5.77 15.12 8.92 o 6 9 0 54.17 86.77 10.20 o