#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018316.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_2018316_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Ishida, Hiroyuki' _publ_section_title ; Hydrogen-bonded structures of the 1:1 and 1:2 compounds of chloranilic acid with pyrrolidin-2-one and piperidin-2-one ; _journal_coeditor_code FG3233 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o500 _journal_page_last o504 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.140 _cell_angle_gamma 90.000 _cell_length_a 9.4108 _cell_length_b 8.0690 _cell_length_c 18.1026 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7100 _cod_data_source_file fg3233IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10031911' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.94 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 0 11235.18 11422.65 130.34 o 3 0 0 138.39 151.59 1.10 o 4 0 0 3469.86 3677.72 36.65 o 5 0 0 102.23 106.78 1.41 o 6 0 0 642.24 640.10 6.58 o 7 0 0 159.92 34.99 57.73 o 8 0 0 854.35 802.74 5.90 o 9 0 0 220.62 228.63 4.37 o 10 0 0 888.66 940.60 17.96 o 11 0 0 1.69 1.88 1.33 o 1 1 0 55.75 76.66 0.51 o 2 1 0 6.03 4.78 0.20 o 3 1 0 2679.77 3074.26 40.38 o 4 1 0 232.01 248.41 1.26 o 5 1 0 952.64 1000.40 7.63 o 6 1 0 173.97 159.68 1.17 o 7 1 0 12.08 9.85 0.33 o 8 1 0 88.54 87.97 0.55 o 9 1 0 201.89 201.78 3.26 o 10 1 0 113.89 114.16 2.25 o 11 1 0 83.37 89.77 2.18 o 0 2 0 18702.23 17259.10 225.94 o 1 2 0 14.00 15.66 0.37 o 2 2 0 2159.90 2104.93 11.31 o 3 2 0 2.81 3.95 0.19 o 4 2 0 600.78 733.29 5.18 o 5 2 0 4.90 5.09 0.23 o 6 2 0 1626.47 1604.35 9.02 o 7 2 0 54.23 55.92 0.52 o 8 2 0 371.99 383.18 3.65 o 9 2 0 12.61 13.09 0.40 o 10 2 0 457.74 455.02 4.03 o 11 2 0 57.83 61.89 1.73 o 1 3 0 475.95 511.34 2.38 o 2 3 0 799.68 779.25 3.69 o 3 3 0 2.33 2.13 0.42 o 4 3 0 1798.53 1830.27 12.81 o 5 3 0 69.47 77.13 0.61 o 6 3 0 1461.71 1431.46 7.68 o 7 3 0 202.50 182.56 0.99 o 8 3 0 0.31 0.24 0.17 o 9 3 0 343.40 360.37 2.90 o 10 3 0 30.78 32.03 1.14 o 11 3 0 53.21 57.42 1.83 o 0 4 0 2628.91 3109.41 31.01 o 1 4 0 181.88 173.15 1.00 o 2 4 0 2280.42 2493.57 14.61 o 3 4 0 829.70 843.62 4.25 o 4 4 0 1995.32 2180.77 13.61 o 5 4 0 436.21 436.79 2.65 o 6 4 0 89.67 71.97 0.89 o 7 4 0 1.37 2.32 0.30 o 8 4 0 35.62 50.23 0.63 o 9 4 0 6.01 5.78 0.44 o 10 4 0 5.54 6.09 0.83 o 11 4 0 26.68 28.31 1.42 o 1 5 0 132.64 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29.99 31.08 1.43 o -7 3 23 13.97 15.46 2.11 o -6 3 23 12.99 11.77 1.07 o -5 3 23 0.00 0.08 0.59 o -4 3 23 43.82 47.32 1.24 o -3 3 23 1.26 1.24 0.49 o -2 3 23 56.23 55.99 1.02 o -7 4 23 184.62 193.39 3.13 o -6 4 23 3.71 3.46 1.03 o -5 4 23 180.31 181.42 2.59 o -4 4 23 184.71 196.75 2.61 o -3 4 23 49.31 50.11 1.57 o -9 0 24 7.16 6.79 1.74 o -8 0 24 68.01 64.94 2.69 o -7 0 24 4.08 3.42 1.16 o -6 0 24 353.02 366.27 5.35 o -5 0 24 13.69 15.62 1.31 o -4 0 24 180.31 184.59 3.73 o -3 0 24 1.68 0.73 0.83 o -2 0 24 190.17 188.57 4.78 o -9 1 24 51.55 58.18 1.72 o -8 1 24 0.21 0.46 0.79 o -7 1 24 3.43 3.91 0.92 o -6 1 24 26.19 30.26 1.27 o -5 1 24 8.99 9.54 0.98 o -4 1 24 11.31 14.63 1.52 o -3 1 24 10.48 9.84 1.28 o -2 1 24 5.73 5.49 0.67 o -8 2 24 73.33 81.31 1.79 o -7 2 24 45.36 46.67 1.68 o -6 2 24 298.42 308.90 5.35 o -5 2 24 21.02 28.28 1.67 o -4 2 24 213.98 227.83 2.55 o -3 2 24 11.51 6.44 2.26 o -7 3 24 45.06 48.59 1.77 o -6 3 24 6.08 4.91 0.94 o -5 3 24 56.21 60.26 1.75 o -4 3 24 50.89 47.09 1.75 o -7 1 25 34.06 27.15 1.20 o -6 1 25 0.09 0.43 0.67 o -5 1 25 7.93 9.47 1.14 o -4 1 25 5.40 5.32 0.96 o