#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/34/2223404.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_2223404_Fobs loop_ _publ_author_name 'Zhang, Xiangdong' 'Men, Yanmei' 'Yan, Xianghua' 'Ge, Chunhua' 'Kong, Yuxia' _publ_section_title ; 1,10-Phenanthrolinium 2,3,4,5,6-pentafluorobenzoate--2,3,4,5,6-pentafluorobenzoic acid (1/2) ; _journal_coeditor_code HB5105 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2535 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.934 _cell_angle_beta 79.446 _cell_angle_gamma 87.143 _cell_length_a 9.2876 _cell_length_b 11.0992 _cell_length_c 15.7227 _exptl_crystal_F_000 812.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file hb5105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EU-2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.91 _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 67.24 63.74 39.83 o 2 0 0 59.85 42.78 14.30 o 3 0 0 602.31 422.79 24.36 o 4 0 0 2302.28 2194.65 76.14 o 5 0 0 124.66 131.57 21.36 o 6 0 0 125.24 142.70 23.00 o 7 0 0 69.90 24.58 29.99 o 8 0 0 0.27 11.86 20.96 o 9 0 0 0.23 5.34 27.68 o 10 0 0 36.12 30.18 36.51 o -10 1 0 6.40 17.07 22.01 o -9 1 0 50.33 36.18 24.65 o -8 1 0 334.11 278.80 38.57 o -7 1 0 40.82 55.95 23.66 o -6 1 0 5.05 57.99 20.30 o -5 1 0 1089.98 972.57 40.53 o -4 1 0 6520.85 6070.96 249.22 o -3 1 0 454.30 424.18 23.03 o -2 1 0 5883.66 5802.30 178.03 o -1 1 0 9582.66 9579.81 189.90 o 1 1 0 455.61 444.23 11.70 o 2 1 0 4358.39 3866.41 134.51 o 3 1 0 3780.85 3662.69 127.63 o 4 1 0 376.48 383.90 25.98 o 5 1 0 66.52 40.53 17.33 o 6 1 0 1.24 0.00 28.21 o 7 1 0 312.65 293.64 32.04 o 8 1 0 19.60 10.41 28.47 o 9 1 0 8.95 0.00 23.66 o 10 1 0 45.84 58.85 26.69 o -10 2 0 1.44 19.38 24.12 o -9 2 0 171.46 84.24 34.08 o -8 2 0 229.63 227.15 34.80 o -7 2 0 51.63 48.77 22.80 o -6 2 0 7.05 38.03 22.54 o -5 2 0 1.71 12.98 15.88 o -4 2 0 142.84 107.52 19.38 o -3 2 0 141.10 152.42 18.33 o -2 2 0 7314.05 6402.46 317.10 o -1 2 0 2452.57 2277.20 111.31 o 0 2 0 297.51 341.04 12.06 o 1 2 0 1703.83 1703.68 57.00 o 2 2 0 42264.20 43646.44 784.91 o 3 2 0 245.91 290.01 22.02 o 4 2 0 11.46 11.80 16.87 o 5 2 0 524.67 521.05 32.78 o 6 2 0 771.34 728.83 42.62 o 7 2 0 6.83 5.54 22.47 o 8 2 0 16.14 32.03 21.29 o 9 2 0 2.47 52.39 20.50 o 10 2 0 20.45 26.95 30.65 o -10 3 0 14.48 10.87 22.41 o -9 3 0 7.10 0.00 26.76 o -8 3 0 0.08 0.00 24.52 o -7 3 0 0.23 0.00 27.22 o -6 3 0 29.80 29.46 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-9 5 0 33.83 41.59 28.08 o -8 5 0 1.04 35.39 22.74 o -7 5 0 44.54 80.67 25.04 o -6 5 0 83.50 45.35 23.27 o -5 5 0 4.81 0.00 27.94 o -4 5 0 109.29 136.11 25.77 o -3 5 0 45.76 67.82 19.38 o -2 5 0 203.90 228.96 31.31 o -1 5 0 566.31 570.93 20.97 o 0 5 0 216.28 197.01 15.76 o 1 5 0 206.30 215.42 15.08 o 2 5 0 74.12 58.53 17.07 o 3 5 0 124.15 162.68 21.62 o 4 5 0 46.58 58.59 20.23 o 5 5 0 43.33 52.40 22.94 o 6 5 0 40.06 64.32 23.92 o 7 5 0 143.44 126.62 30.72 o 8 5 0 2.98 17.00 26.30 o 9 5 0 8.88 10.48 29.33 o 10 5 0 0.74 0.00 16.41 o -9 6 0 0.10 0.00 21.81 o -8 6 0 0.62 0.00 17.93 o -7 6 0 0.07 2.57 27.35 o -6 6 0 421.31 362.43 38.31 o -5 6 0 1447.98 1240.65 56.77 o -4 6 0 84.56 93.39 24.85 o -3 6 0 14.06 9.42 17.66 o -2 6 0 221.92 202.72 24.92 o -1 6 0 5.58 19.20 13.48 o 0 6 0 3.41 2.17 15.68 o 1 6 0 8.52 10.65 15.52 o 2 6 0 766.76 782.37 36.75 o 3 6 0 121.73 82.13 23.40 o 4 6 0 32.84 11.40 26.10 o 5 6 0 173.93 163.01 26.17 o 6 6 0 14.96 24.58 24.12 o 7 6 0 0.05 0.00 23.46 o 8 6 0 79.81 44.55 30.38 o 9 6 0 0.81 0.00 23.92 o -9 7 0 17.71 20.36 26.76 o -8 7 0 1.47 25.77 21.42 o -7 7 0 1.16 0.00 21.42 o -6 7 0 365.77 344.60 39.23 o -5 7 0 635.45 623.01 44.45 o -4 7 0 19.55 55.76 24.71 o -3 7 0 107.48 58.99 26.83 o -2 7 0 741.39 763.17 41.69 o -1 7 0 133.98 148.94 36.38 o 0 7 0 845.34 861.97 84.68 o 1 7 0 234.00 225.87 34.77 o 2 7 0 44.11 51.80 22.08 o 3 7 0 22.50 6.99 36.12 o 4 7 0 54.75 66.10 26.36 o 5 7 0 0.17 10.87 26.76 o 6 7 0 12.03 16.01 23.40 o 7 7 0 2.69 29.26 31.77 o 8 7 0 23.49 7.12 23.40 o 9 7 0 15.87 0.00 19.38 o -8 8 0 24.08 41.39 28.27 o -7 8 0 63.60 70.98 29.06 o -6 8 0 7.89 4.55 27.09 o -5 8 0 8.17 0.00 26.82 o -4 8 0 454.89 489.56 47.67 o -3 8 0 61.12 35.46 29.86 o -2 8 0 0.98 18.39 23.66 o -1 8 0 482.42 478.02 27.73 o 0 8 0 30.94 0.00 19.27 o 1 8 0 0.09 1.37 22.44 o 2 8 0 88.47 122.53 28.01 o 3 8 0 1.56 4.02 24.05 o 4 8 0 0.19 0.00 26.10 o 5 8 0 1.87 24.45 25.77 o 6 8 0 0.42 0.00 19.90 o 7 8 0 13.91 13.25 35.92 o 8 8 0 5.34 0.00 22.21 o -7 9 0 23.05 15.09 29.59 o -6 9 0 16.25 23.40 27.22 o -5 9 0 7.12 32.95 26.23 o -4 9 0 107.62 122.00 28.34 o -3 9 0 169.92 178.50 36.32 o -2 9 0 3.09 0.00 27.35 o -1 9 0 0.51 22.45 17.78 o 0 9 0 28.56 0.00 18.69 o 1 9 0 39.66 29.14 19.86 o 2 9 0 52.34 66.83 23.73 o 3 9 0 0.01 44.48 26.03 o 4 9 0 13.05 8.37 31.11 o 5 9 0 9.36 0.00 23.53 o 6 9 0 0.03 0.53 23.79 o 7 9 0 0.06 7.64 32.23 o -6 10 0 6.74 14.50 35.26 o -5 10 0 0.00 0.00 26.30 o -4 10 0 213.00 220.49 39.02 o -3 10 0 44.85 100.31 34.34 o -2 10 0 84.51 41.26 27.81 o -1 10 0 4.61 0.77 18.34 o 0 10 0 1.67 3.56 17.13 o 1 10 0 132.46 136.52 22.56 o 2 10 0 13.34 22.47 29.26 o 3 10 0 38.58 49.17 28.01 o 4 10 0 25.30 11.01 32.75 o 5 10 0 2.01 5.14 27.02 o 6 10 0 3.17 0.00 22.74 o -5 11 0 6.78 0.00 22.87 o -4 11 0 26.10 0.00 29.53 o -3 11 0 2.60 0.00 21.09 o -2 11 0 0.02 0.00 29.59 o -1 11 0 30.31 0.00 20.40 o 0 11 0 6.91 14.26 36.38 o 1 11 0 5.87 0.00 18.27 o 2 11 0 12.16 0.00 20.89 o 3 11 0 9.73 32.49 27.75 o 4 11 0 0.67 11.86 25.83 o 5 11 0 0.70 0.00 24.91 o -3 12 0 0.67 0.00 26.89 o -2 12 0 70.98 67.82 33.02 o -1 12 0 18.75 0.00 16.15 o 0 12 0 0.05 0.00 17.41 o 1 12 0 0.04 18.65 19.24 o 2 12 0 4.83 0.00 24.85 o 3 12 0 0.28 0.00 27.68 o -3 -12 1 55.68 79.55 29.06 o -2 -12 1 10.40 40.53 27.35 o -1 -12 1 4.14 6.20 18.38 o 0 -12 1 12.65 9.02 21.04 o 1 -12 1 1.66 9.22 19.57 o 2 -12 1 20.16 24.91 29.85 o 3 -12 1 7.22 0.00 18.85 o -5 -11 1 12.04 18.12 28.40 o -4 -11 1 0.00 4.68 27.68 o -3 -11 1 8.38 7.18 27.88 o -2 -11 1 33.18 47.65 25.64 o -1 -11 1 1.40 0.00 15.81 o 0 -11 1 0.01 26.32 19.36 o 1 -11 1 80.76 82.94 21.14 o 2 -11 1 277.68 230.98 41.92 o 3 -11 1 83.54 33.81 45.67 o 4 -11 1 0.16 6.39 24.91 o 5 -11 1 1.52 8.90 21.29 o -6 -10 1 0.92 0.00 20.10 o -5 -10 1 10.08 0.00 22.14 o -4 -10 1 0.31 0.00 23.59 o -3 -10 1 0.13 37.37 26.69 o -2 -10 1 7.20 16.61 24.58 o -1 -10 1 21.83 49.36 19.72 o 0 -10 1 0.20 34.38 17.63 o 1 -10 1 103.54 135.35 22.53 o 2 -10 1 24.19 26.43 35.59 o 3 -10 1 25.50 30.18 42.97 o 4 -10 1 0.08 3.69 25.90 o 5 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