#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017731.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_2017731_Fobs loop_ _publ_author_name 'Czapik, Agnieszka' 'Gdaniec, Maria' _publ_section_title ; Cocrystals of 2,3,5,6-tetrafluorobenzene-1,4-diol with diaza aromatic compounds ; _journal_coeditor_code SU3047 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o356 _journal_page_last o360 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.140 _cell_angle_beta 85.670 _cell_angle_gamma 77.410 _cell_length_a 3.6671 _cell_length_b 7.5850 _cell_length_c 9.5820 _exptl_crystal_F_000 132.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file su3047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' paw2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 37.70 _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 0 295.66 254.21 5.95 o 2 0 0 2.01 2.16 0.10 o 3 0 0 1.25 1.22 0.22 o 4 0 0 3.29 2.89 0.67 o -4 1 0 0.25 0.24 0.28 o -3 1 0 24.81 28.83 1.44 o -2 1 0 14.05 13.66 1.10 o -1 1 0 355.52 308.48 9.49 o 1 1 0 655.02 538.29 22.57 o 2 1 0 279.83 258.38 14.13 o 3 1 0 1.19 1.16 0.35 o 4 1 0 1.76 2.19 0.65 o -3 2 0 7.45 7.07 0.47 o -2 2 0 46.70 47.10 2.20 o -1 2 0 51.46 43.43 1.15 o 0 2 0 55.43 55.85 0.54 o 1 2 0 347.03 313.64 4.59 o 2 2 0 0.69 0.58 0.13 o 3 2 0 55.49 66.46 1.41 o 4 2 0 5.13 4.62 0.63 o -3 3 0 0.03 0.22 0.20 o -2 3 0 31.46 32.88 1.70 o -1 3 0 84.34 85.98 0.46 o 0 3 0 723.38 643.97 36.35 o 1 3 0 249.01 215.70 2.39 o 2 3 0 45.99 51.67 2.55 o 3 3 0 11.41 12.29 0.46 o 4 3 0 3.00 2.82 0.68 o -3 4 0 20.37 20.31 1.20 o -2 4 0 15.85 41.52 12.11 o -1 4 0 27.44 30.03 0.37 o 0 4 0 31.12 30.85 0.36 o 1 4 0 18.84 17.42 0.45 o 2 4 0 122.20 133.77 4.22 o 3 4 0 0.82 0.74 0.18 o 4 4 0 1.03 1.12 0.50 o -3 5 0 0.11 0.10 0.21 o -2 5 0 31.27 33.24 3.04 o -1 5 0 0.41 0.37 0.12 o 0 5 0 103.20 119.91 1.68 o 1 5 0 17.84 17.48 0.69 o 2 5 0 1.59 1.96 0.45 o 3 5 0 3.11 2.76 0.49 o 4 5 0 0.44 0.26 0.30 o -2 6 0 0.60 0.70 0.26 o -1 6 0 27.17 23.02 0.94 o 0 6 0 307.88 359.20 13.11 o 1 6 0 182.35 181.62 1.61 o 2 6 0 78.89 76.97 1.45 o 3 6 0 5.33 4.36 0.89 o -1 7 0 9.69 7.55 0.61 o 0 7 0 38.60 43.45 1.52 o 1 7 0 295.33 328.58 2.46 o 2 7 0 0.01 0.06 0.21 o 3 7 0 0.03 0.22 0.32 o -1 8 0 0.58 0.45 0.40 o 0 8 0 1.17 0.78 0.26 o 1 8 0 25.77 26.23 1.08 o 2 8 0 0.29 0.28 0.38 o 1 9 0 2.07 1.74 0.57 o -2 -8 1 29.45 34.32 1.14 o -1 -8 1 0.23 0.43 0.34 o 0 -8 1 0.19 0.32 0.21 o 1 -8 1 1.11 1.33 0.62 o -3 -7 1 0.32 0.34 0.35 o -2 -7 1 7.40 7.09 0.63 o -1 -7 1 0.05 0.28 0.28 o 0 -7 1 294.97 356.20 9.47 o 1 -7 1 78.25 75.96 1.44 o -3 -6 1 12.68 12.66 1.09 o -2 -6 1 0.33 0.29 0.36 o -1 -6 1 116.78 122.98 1.43 o 0 -6 1 50.17 60.41 2.00 o 1 -6 1 64.40 62.71 1.18 o 2 -6 1 0.12 0.18 0.18 o -4 -5 1 2.42 3.28 0.77 o -3 -5 1 4.81 4.40 0.43 o -2 -5 1 4.14 4.34 0.38 o -1 -5 1 28.12 26.88 1.39 o 0 -5 1 25.25 26.47 0.90 o 1 -5 1 32.85 32.15 0.87 o 2 -5 1 1.54 1.17 0.26 o 3 -5 1 1.75 1.59 0.39 o -4 -4 1 0.05 0.23 0.35 o -3 -4 1 25.40 25.95 1.11 o -2 -4 1 1.51 1.77 0.23 o -1 -4 1 227.87 231.59 6.99 o 0 -4 1 80.29 85.59 1.79 o 1 -4 1 56.12 50.04 1.11 o 2 -4 1 2.03 1.93 0.26 o 3 -4 1 13.01 12.88 0.56 o -4 -3 1 2.58 2.46 0.62 o -3 -3 1 71.23 75.32 2.77 o -2 -3 1 48.59 57.12 2.67 o -1 -3 1 75.64 77.77 2.54 o 0 -3 1 39.33 35.15 0.92 o 1 -3 1 253.63 250.65 0.79 o 2 -3 1 40.95 45.20 1.25 o 3 -3 1 3.63 3.16 0.37 o -4 -2 1 6.61 7.02 0.75 o -3 -2 1 5.51 4.56 0.52 o -2 -2 1 356.06 353.72 13.15 o -1 -2 1 14.21 10.88 0.21 o 0 -2 1 191.82 179.70 0.83 o 1 -2 1 185.27 177.51 5.59 o 2 -2 1 3.45 4.34 0.22 o 3 -2 1 5.57 5.50 0.38 o -4 -1 1 0.52 0.20 0.33 o -3 -1 1 5.29 6.31 0.60 o -2 -1 1 298.00 278.75 10.88 o -1 -1 1 1421.52 986.48 77.67 o 0 -1 1 876.80 272.94 190.03 o 1 -1 1 1107.17 798.97 35.05 o 2 -1 1 91.02 90.97 3.57 o 3 -1 1 20.08 19.60 1.16 o 4 -1 1 2.63 2.75 0.56 o -4 0 1 0.37 0.64 0.40 o -3 0 1 3.83 3.17 0.38 o -2 0 1 55.30 56.21 1.61 o -1 0 1 298.17 256.82 3.65 o 2 0 1 297.09 267.68 9.47 o 3 0 1 3.65 4.59 0.33 o 4 0 1 0.55 0.46 0.37 o -4 1 1 10.40 11.13 0.89 o -3 1 1 3.91 3.57 0.67 o -2 1 1 54.75 57.95 4.99 o -1 1 1 48.74 45.91 0.39 o 1 1 1 51.09 45.15 1.09 o 2 1 1 1.10 0.85 0.11 o 3 1 1 5.47 6.43 0.58 o 4 1 1 3.16 3.06 0.71 o -3 2 1 1.13 1.23 0.40 o -2 2 1 85.91 81.38 1.83 o -1 2 1 123.95 122.25 0.53 o 0 2 1 256.81 238.57 3.65 o 1 2 1 1.46 1.62 0.12 o 2 2 1 1.46 1.64 0.10 o 3 2 1 9.10 9.31 0.59 o 4 2 1 2.63 2.43 0.60 o -3 3 1 1.24 1.18 0.45 o -2 3 1 0.37 0.20 0.13 o -1 3 1 109.75 116.42 1.38 o 0 3 1 217.58 247.63 1.96 o 1 3 1 694.64 581.72 2.39 o 2 3 1 79.27 75.93 2.97 o 3 3 1 3.36 3.51 0.29 o 4 3 1 10.68 10.81 0.78 o -3 4 1 1.68 2.05 0.49 o -2 4 1 125.71 137.91 8.90 o -1 4 1 67.22 70.10 0.49 o 0 4 1 48.26 67.32 0.73 o 1 4 1 44.27 49.23 0.72 o 2 4 1 1.94 1.62 0.23 o 3 4 1 31.55 34.81 1.72 o 4 4 1 0.26 0.29 0.27 o -2 5 1 38.31 41.23 3.40 o 0 5 1 4.38 6.01 0.30 o 1 5 1 7.55 6.81 0.19 o 2 5 1 2.86 3.38 0.47 o 3 5 1 20.92 21.35 0.96 o 4 5 1 0.12 0.27 0.35 o -2 6 1 0.04 0.47 0.32 o -1 6 1 24.57 20.15 0.78 o 0 6 1 35.42 41.80 0.69 o 1 6 1 278.17 271.89 1.99 o 2 6 1 268.62 287.85 2.28 o 3 6 1 20.93 19.58 0.92 o -1 7 1 26.84 22.14 1.01 o 0 7 1 17.49 20.46 0.61 o 1 7 1 19.08 17.93 0.88 o 2 7 1 59.61 62.32 1.25 o 3 7 1 1.49 1.01 0.53 o -1 8 1 0.70 0.68 0.31 o 0 8 1 3.62 3.40 0.34 o 1 8 1 0.01 0.09 0.36 o 2 8 1 10.63 9.88 0.78 o 1 9 1 0.52 0.50 0.48 o -2 -8 2 28.93 31.73 1.25 o -1 -8 2 11.21 12.63 0.81 o 0 -8 2 4.26 5.28 0.40 o -3 -7 2 1.98 2.11 0.59 o -2 -7 2 1.65 1.26 0.48 o -1 -7 2 5.18 5.68 0.38 o 0 -7 2 11.70 13.25 0.52 o 1 -7 2 86.59 85.79 1.54 o -3 -6 2 11.58 10.69 0.56 o -2 -6 2 26.49 24.35 0.88 o -1 -6 2 4.55 4.12 0.42 o 0 -6 2 30.71 39.37 0.70 o 1 -6 2 24.85 26.75 0.60 o 2 -6 2 1.48 4.82 2.45 o -3 -5 2 3.49 3.88 0.38 o -2 -5 2 61.67 69.30 2.35 o -1 -5 2 2.11 2.47 0.21 o 0 -5 2 33.12 37.70 0.58 o 1 -5 2 18.30 16.76 0.34 o 2 -5 2 0.29 0.36 0.14 o -4 -4 2 5.78 4.20 0.76 o -3 -4 2 2.51 2.73 0.38 o -2 -4 2 35.28 30.12 0.62 o -1 -4 2 0.07 0.09 0.04 o 0 -4 2 268.02 308.77 7.92 o 1 -4 2 57.44 56.49 1.12 o 2 -4 2 8.58 9.82 0.55 o 3 -4 2 0.12 0.22 0.17 o -4 -3 2 5.06 3.96 0.67 o -3 -3 2 9.19 7.40 0.36 o -2 -3 2 198.91 218.46 7.54 o -1 -3 2 453.23 402.89 11.98 o 0 -3 2 21.71 23.05 0.57 o 1 -3 2 12.54 16.63 0.33 o 2 -3 2 20.89 20.14 0.65 o 3 -3 2 8.85 9.44 0.40 o -4 -2 2 3.18 2.88 0.62 o -3 -2 2 81.99 88.18 1.40 o -2 -2 2 114.06 119.78 3.44 o -1 -2 2 90.04 89.38 3.06 o 0 -2 2 405.53 360.78 7.88 o 1 -2 2 9.72 7.47 0.25 o 2 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14.78 0.56 o 4 3 3 1.69 1.35 0.53 o -3 4 3 43.85 55.55 1.50 o -2 4 3 16.62 15.21 1.17 o -1 4 3 23.94 22.82 0.39 o 0 4 3 6.00 6.79 0.23 o 1 4 3 120.98 129.60 2.07 o 2 4 3 15.69 16.10 0.39 o 3 4 3 6.66 5.99 0.46 o 4 4 3 0.79 0.75 0.49 o -2 5 3 8.39 8.00 0.36 o -1 5 3 8.32 7.35 0.39 o 0 5 3 178.46 197.57 1.93 o 1 5 3 46.88 48.96 0.60 o 2 5 3 4.65 5.13 0.39 o 3 5 3 5.27 6.13 0.58 o -2 6 3 4.73 5.32 0.46 o -1 6 3 0.68 0.59 0.23 o 0 6 3 0.47 0.36 0.21 o 1 6 3 30.85 27.88 1.45 o 2 6 3 0.11 -0.03 0.15 o 3 6 3 31.71 36.83 1.12 o -1 7 3 22.73 20.28 0.84 o 0 7 3 34.60 38.60 1.94 o 1 7 3 9.46 9.04 0.43 o 2 7 3 6.25 6.12 0.71 o 3 7 3 2.73 2.59 0.56 o 0 8 3 21.18 29.36 0.66 o 1 8 3 4.69 3.76 0.48 o 2 8 3 0.54 0.14 0.25 o -1 -8 4 18.13 19.32 0.64 o 0 -8 4 2.45 2.18 0.27 o -2 -7 4 1.84 1.15 0.39 o -1 -7 4 16.64 13.80 0.54 o 0 -7 4 1.20 1.19 0.30 o 1 -7 4 4.27 3.33 0.58 o -3 -6 4 1.04 1.05 0.28 o -2 -6 4 82.47 79.42 1.46 o -1 -6 4 35.79 29.88 0.65 o 0 -6 4 11.04 11.77 0.44 o 1 -6 4 9.67 7.88 0.44 o 2 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