#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018632.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_2018632_Fobs loop_ _publ_author_name 'Wang, Yi' 'Stoeckli-Evans, Helen' _publ_section_title ; The inner-salt zwitterion, the dihydrochloride dihydrate and the dimethyl sulfoxide disolvate of 3,6-bis(pyridin-2-yl)pyrazine-2,5-dicarboxylic acid ; _journal_coeditor_code FG3272 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o431 _journal_page_last o435 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.400 _cell_angle_beta 81.940 _cell_angle_gamma 87.470 _cell_length_a 6.8570 _cell_length_b 8.5760 _cell_length_c 9.1870 _exptl_crystal_F_000 222.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file fg3272Ibsup3.hkl _cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' H:\L2HCL_1B\H2L2HCL R 0.03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.70 _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 64.82 70.29 2.23 o 2 0 0 1263.36 1252.43 42.96 o 3 0 0 1632.75 1605.38 58.57 o 4 0 0 103.32 101.54 4.56 o 5 0 0 0.04 -0.25 0.98 o 6 0 0 27.47 28.77 1.82 o 7 0 0 0.49 -0.83 1.57 o 8 0 0 2.18 1.44 2.03 o -8 1 0 31.41 33.50 2.97 o -7 1 0 1.24 0.98 1.61 o -6 1 0 111.70 106.57 3.01 o -5 1 0 6.20 6.89 1.15 o -4 1 0 47.23 41.51 1.51 o -3 1 0 2537.31 2476.25 17.79 o -2 1 0 214.25 213.56 2.14 o -1 1 0 203.88 166.40 1.47 o 0 1 0 502.50 473.67 15.11 o 1 1 0 270.27 242.44 2.48 o 2 1 0 1229.91 1307.65 38.75 o 3 1 0 596.04 588.67 19.08 o 4 1 0 55.31 71.49 6.14 o 5 1 0 153.23 160.78 3.15 o 6 1 0 124.28 130.12 4.21 o 7 1 0 128.76 122.48 7.98 o -7 2 0 127.34 131.79 6.74 o -6 2 0 83.73 79.49 2.73 o -5 2 0 22.23 21.38 1.44 o -4 2 0 544.29 521.75 16.60 o -3 2 0 73.69 71.69 1.65 o -2 2 0 118.95 116.59 4.41 o -1 2 0 1041.69 1006.34 41.72 o 0 2 0 400.51 382.84 32.56 o 1 2 0 0.45 1.73 0.49 o 2 2 0 1.85 3.03 0.63 o 3 2 0 100.08 91.29 2.33 o 4 2 0 338.94 352.97 8.03 o 5 2 0 33.75 33.35 1.93 o 6 2 0 29.46 33.94 2.03 o 7 2 0 102.91 112.71 5.90 o -7 3 0 21.54 18.93 2.17 o -6 3 0 5.47 7.82 1.54 o -5 3 0 21.08 18.58 1.54 o -4 3 0 29.02 27.13 1.83 o -3 3 0 265.42 257.37 7.14 o -2 3 0 391.93 385.82 11.20 o -1 3 0 465.89 455.21 30.82 o 0 3 0 137.01 132.80 6.00 o 1 3 0 1465.08 1459.77 47.37 o 2 3 0 82.98 72.37 2.13 o 3 3 0 538.61 521.08 16.35 o 4 3 0 102.18 98.58 2.45 o 5 3 0 19.17 19.28 1.54 o 6 3 0 228.38 235.11 4.62 o 7 3 0 0.07 1.04 1.68 o -7 4 0 74.06 69.97 6.44 o -6 4 0 169.37 174.34 6.44 o -5 4 0 6.82 4.62 1.47 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35.43 35.27 1.83 o 3 2 9 91.08 85.01 3.71 o 4 2 9 26.18 25.88 1.81 o 5 2 9 12.95 12.07 1.75 o -3 3 9 2.82 3.02 1.31 o -2 3 9 65.00 69.87 2.87 o -1 3 9 46.75 51.45 2.00 o 0 3 9 190.17 183.59 3.32 o 1 3 9 1.13 1.58 1.16 o 2 3 9 419.54 397.99 7.01 o 3 3 9 186.61 179.32 5.50 o 4 3 9 38.29 38.58 3.22 o 5 3 9 11.86 13.75 1.54 o -3 4 9 91.81 101.52 2.86 o -2 4 9 83.09 95.23 2.71 o -1 4 9 63.75 66.80 2.26 o 0 4 9 90.12 96.51 3.67 o 1 4 9 0.32 -0.25 1.16 o 2 4 9 0.04 0.66 1.18 o 3 4 9 1.26 1.54 1.23 o 4 4 9 20.47 21.37 1.86 o 5 4 9 21.30 21.38 1.81 o -3 5 9 8.42 8.82 1.60 o -2 5 9 117.16 126.98 3.13 o -1 5 9 14.55 15.73 2.28 o 0 5 9 105.00 110.43 2.68 o 1 5 9 4.07 3.72 1.44 o 2 5 9 174.84 170.64 3.22 o 3 5 9 40.17 42.27 2.02 o 4 5 9 25.97 27.65 1.82 o 5 5 9 11.23 10.04 1.85 o -3 6 9 5.79 8.94 1.43 o -2 6 9 0.62 1.05 1.26 o -1 6 9 4.99 5.14 1.42 o 0 6 9 51.32 54.69 2.13 o 1 6 9 80.71 84.46 2.42 o 2 6 9 40.18 36.43 1.85 o 3 6 9 11.69 14.42 1.50 o 4 6 9 27.12 29.02 2.47 o 5 6 9 20.13 17.17 1.83 o 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