#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/32/2213253.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_2213253_Fobs loop_ _publ_author_name 'Hauptvogel, Ines Maria' 'Schwarzer, Anke' 'Weber, Edwin' _publ_section_title ; 1-Bromo-2-(bromomethyl)naphthalene ; _journal_coeditor_code CS2030 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2106 _journal_page_last o2107 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.054 _cell_angle_beta 101.246 _cell_angle_gamma 94.013 _cell_length_a 6.9074 _cell_length_b 8.3754 _cell_length_c 8.5433 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.5529 _[local]_cod_data_source_file cs2030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' inha1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.81 _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 2 0 0 3589.97 4308.91 125.26 o 3 0 0 11.76 8.37 3.05 o 4 0 0 383.87 420.89 19.69 o 5 0 0 4799.77 5107.09 98.40 o 6 0 0 129.96 161.05 5.67 o 7 0 0 766.28 791.22 21.03 o 8 0 0 0.09 0.00 6.15 o 9 0 0 227.14 228.99 11.89 o 10 0 0 271.49 248.01 13.70 o 11 0 0 120.85 102.98 12.06 o 12 0 0 138.78 95.50 12.73 o -12 1 0 294.06 239.87 18.03 o -11 1 0 9.04 4.91 11.42 o -10 1 0 9.08 0.00 9.79 o -9 1 0 426.01 420.56 18.07 o -8 1 0 241.21 240.79 11.14 o -7 1 0 2391.94 2455.46 57.75 o -6 1 0 17.74 15.19 4.32 o -5 1 0 22.15 28.07 3.70 o -4 1 0 178.71 164.24 5.14 o -3 1 0 1726.30 1848.81 41.43 o -2 1 0 10451.23 11844.73 341.61 o 2 1 0 5103.97 5518.22 449.43 o 3 1 0 3682.01 3820.48 126.81 o 4 1 0 1526.63 1530.20 49.68 o 5 1 0 1032.19 1085.81 29.43 o 6 1 0 25.89 26.32 4.26 o 7 1 0 968.88 929.20 35.45 o 8 1 0 37.00 36.36 6.81 o 9 1 0 843.98 831.73 37.49 o 10 1 0 52.40 54.05 9.81 o 11 1 0 0.58 1.23 9.14 o 12 1 0 62.36 71.14 12.19 o -12 2 0 27.76 31.59 13.63 o -11 2 0 53.02 50.59 18.11 o -10 2 0 352.15 334.14 27.47 o -9 2 0 607.27 608.70 22.67 o -8 2 0 22.58 13.90 6.21 o -7 2 0 3.53 2.75 5.12 o -6 2 0 5.35 2.65 3.58 o -5 2 0 3944.00 4170.52 80.46 o -4 2 0 1218.20 1322.59 26.51 o -3 2 0 383.17 361.76 9.16 o -2 2 0 811.37 919.23 46.82 o -1 2 0 1723.82 1879.41 83.89 o 0 2 0 14496.07 14673.71 437.41 o 1 2 0 3362.05 3784.67 95.07 o 2 2 0 2939.27 2843.21 74.18 o 3 2 0 175.94 159.80 10.70 o 4 2 0 76.85 71.42 4.80 o 5 2 0 1879.81 1781.61 55.56 o 6 2 0 87.16 92.48 4.73 o 7 2 0 1882.77 1836.05 40.21 o 8 2 0 43.33 46.16 7.23 o 9 2 0 1.69 3.74 6.97 o 10 2 0 30.97 40.88 8.60 o 11 2 0 108.23 82.25 10.31 o -12 3 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572.89 531.78 15.25 o 1 9 0 7.98 0.00 5.56 o 2 9 0 1607.32 1636.20 39.42 o 3 9 0 55.54 55.86 8.69 o 4 9 0 15.65 7.61 5.54 o 5 9 0 144.31 156.87 9.24 o 6 9 0 266.62 289.93 12.70 o 7 9 0 255.99 274.21 12.47 o 8 9 0 2.53 0.00 11.89 o 9 9 0 25.16 12.34 19.45 o -9 10 0 4.60 0.00 14.86 o -8 10 0 40.70 36.10 12.75 o -7 10 0 597.13 614.98 24.91 o -6 10 0 137.88 143.30 11.30 o -5 10 0 566.87 570.35 19.06 o -4 10 0 66.69 49.33 8.95 o -3 10 0 63.94 62.77 6.28 o -2 10 0 52.82 58.29 6.27 o -1 10 0 400.97 367.52 13.06 o 0 10 0 673.74 634.76 20.95 o 1 10 0 2.94 0.00 5.44 o 2 10 0 7.47 15.27 6.03 o 3 10 0 2.00 0.00 5.95 o 4 10 0 473.15 524.11 17.10 o 5 10 0 188.55 195.96 10.67 o 6 10 0 119.36 120.44 16.37 o 7 10 0 0.39 4.46 8.63 o 8 10 0 0.08 0.00 9.34 o -9 11 0 23.82 27.85 17.13 o -8 11 0 122.80 114.02 17.69 o -7 11 0 136.88 128.30 14.63 o -6 11 0 0.60 9.54 9.99 o -5 11 0 89.68 100.32 12.50 o -4 11 0 0.22 0.00 9.48 o -3 11 0 653.36 657.31 21.14 o -2 11 0 121.62 114.27 8.79 o -1 11 0 0.90 0.00 7.16 o 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