#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205072.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_2205072_Fobs loop_ _publ_author_name 'Li, Dai-Xi' 'Xu, Duan-Jun' 'Xu, Yuan-Zhi' _publ_section_title ; 8-Hydroxyquinolinium--dibromosuccinate--dibromosuccinic acid (2/1/2) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o402 _journal_page_last o404 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.396 _cell_angle_beta 100.042 _cell_angle_gamma 100.915 _cell_length_a 6.9687 _cell_length_b 11.4468 _cell_length_c 12.6870 _exptl_crystal_F_000 542.00 _reflns_d_resolution_high 0.8389 _[local]_cod_data_source_file hb6142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 97 in P -1 (SHANDONG)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.43 _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 2.77 6.92 8.31 o 2 0 0 34614.98 29573.99 744.29 o 3 0 0 1262.18 1311.63 43.86 o 4 0 0 349.26 261.12 21.14 o 5 0 0 406.84 364.04 21.21 o 6 0 0 2632.73 2561.78 88.21 o 7 0 0 91.33 124.90 38.69 o -8 1 0 142.96 48.15 30.31 o -7 1 0 113.62 113.13 31.25 o -6 1 0 323.50 342.50 35.52 o -5 1 0 298.59 344.50 29.46 o -4 1 0 759.62 906.46 37.45 o -3 1 0 5.68 -1.48 10.20 o -2 1 0 1278.44 1312.19 47.18 o -1 1 0 163.56 303.50 9.93 o 0 1 0 1650.02 1201.11 440.97 o 1 1 0 1978.66 2002.45 100.41 o 2 1 0 2234.89 2067.33 60.46 o 3 1 0 590.05 653.12 31.28 o 4 1 0 712.14 628.40 33.93 o 5 1 0 1.28 -22.96 22.96 o 6 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245.44 o -2 6 0 1854.92 2155.82 83.86 o -1 6 0 4028.92 4229.53 79.17 o 0 6 0 267.48 191.21 52.86 o 1 6 0 2.20 11.88 9.33 o 2 6 0 873.02 938.84 27.25 o 3 6 0 1059.15 1022.65 78.20 o 4 6 0 598.27 629.77 49.18 o 5 6 0 872.80 982.79 69.90 o -7 7 0 166.15 57.65 26.02 o -6 7 0 19.26 92.66 28.80 o -5 7 0 353.79 413.79 27.41 o -4 7 0 101.62 85.36 17.70 o -3 7 0 440.70 418.37 25.48 o -2 7 0 1959.93 2033.62 68.19 o -1 7 0 71.21 68.69 18.36 o 0 7 0 1553.00 1392.08 32.60 o 1 7 0 1.39 8.93 9.33 o 2 7 0 56.08 49.40 20.67 o 3 7 0 34.87 -7.34 29.90 o 4 7 0 234.21 220.79 40.87 o 5 7 0 3.45 27.77 42.17 o -7 8 0 471.80 283.07 42.91 o -6 8 0 202.06 221.49 34.91 o -5 8 0 1639.87 1595.33 59.23 o -4 8 0 407.58 392.31 30.60 o -3 8 0 963.58 980.84 33.45 o -2 8 0 0.17 -11.39 11.39 o -1 8 0 207.88 234.38 20.11 o 0 8 0 728.53 690.40 39.11 o 1 8 0 489.44 499.74 22.06 o 2 8 0 157.37 181.52 17.10 o 3 8 0 226.87 303.90 43.97 o 4 8 0 64.75 24.96 42.35 o -7 9 0 10.49 23.91 17.86 o -6 9 0 917.42 855.33 51.54 o -5 9 0 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204.27 179.90 24.36 o 7 -9 1 654.97 744.97 52.57 o -5 -8 1 41.45 -8.02 36.62 o -4 -8 1 329.28 297.02 61.34 o -3 -8 1 5.66 -8.53 30.43 o -2 -8 1 175.16 185.22 23.87 o -1 -8 1 422.78 389.98 33.54 o 0 -8 1 2497.53 2491.98 76.81 o 1 -8 1 800.28 798.21 33.95 o 2 -8 1 1038.76 1039.15 41.81 o 3 -8 1 824.79 681.52 30.06 o 4 -8 1 10.34 45.99 17.73 o 5 -8 1 19.74 45.92 20.24 o 6 -8 1 900.21 943.90 51.61 o 7 -8 1 93.20 79.47 32.33 o -5 -7 1 404.47 301.05 49.34 o -4 -7 1 29.69 2.07 31.77 o -3 -7 1 1224.78 1097.52 52.77 o -2 -7 1 76.20 93.89 37.02 o -1 -7 1 305.11 322.32 16.42 o 0 -7 1 197.15 225.75 15.35 o 1 -7 1 87.09 97.90 7.62 o 2 -7 1 759.25 869.55 33.70 o 3 -7 1 919.66 950.61 36.04 o 4 -7 1 110.05 111.42 18.63 o 5 -7 1 380.26 441.94 32.40 o 6 -7 1 164.48 186.12 31.25 o 7 -7 1 4.32 -0.92 22.67 o -6 -6 1 0.17 1.86 37.75 o -5 -6 1 11.00 -2.97 35.43 o -4 -6 1 708.25 680.94 35.18 o -3 -6 1 1252.21 1248.09 45.56 o -2 -6 1 5840.89 6220.44 314.64 o -1 -6 1 1595.24 1485.88 34.03 o 0 -6 1 3932.46 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