#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017043.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_2017043_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' 'Sagatys, Dalius S.' _publ_section_title ; Unusual hydrate stabilization in the two-dimensional layered structure of quinacrinium bis(2-carboxy-4,5-dichlorobenzoate) tetrahydrate, a proton-transfer compound of the drug quinacrine ; _journal_coeditor_code GA3117 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o131 _journal_page_last o133 _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 77.961 _cell_angle_beta 89.549 _cell_angle_gamma 76.432 _cell_length_a 10.6392 _cell_length_b 11.6737 _cell_length_c 18.2030 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file ga3117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DCPAQAC in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 457.64 _shelx_F_squared_multiplier 1.000 #END Tags that were not 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o 3 2 20 4.74 19.49 37.00 o 4 2 20 5.21 22.92 51.50 o -4 3 20 0.34 24.86 55.08 o -3 3 20 115.01 112.73 50.87 o -2 3 20 33.89 39.18 49.94 o -1 3 20 118.05 114.19 37.34 o 0 3 20 0.40 2.44 34.88 o 1 3 20 64.93 39.82 34.06 o 2 3 20 43.91 83.95 36.07 o 3 3 20 90.79 113.30 37.57 o 4 3 20 2.50 49.27 45.32 o 5 3 20 2.97 11.26 53.09 o -4 4 20 6.38 15.80 55.53 o -2 4 20 148.98 138.50 50.96 o -1 4 20 343.78 406.50 50.47 o 0 4 20 43.29 27.63 36.65 o 1 4 20 11.62 30.29 36.01 o 2 4 20 44.22 10.02 36.29 o 3 4 20 2.01 52.65 55.88 o 4 4 20 342.30 401.91 40.24 o 5 4 20 141.37 127.52 39.90 o -3 5 20 9.15 22.37 55.81 o -1 5 20 0.26 15.05 49.10 o 0 5 20 237.36 303.10 49.96 o 1 5 20 285.86 288.24 37.57 o 2 5 20 35.77 38.20 37.26 o 3 5 20 22.24 25.90 36.80 o 4 5 20 55.92 72.91 37.73 o 5 5 20 73.23 87.02 38.88 o -3 6 20 137.52 215.90 60.61 o -2 6 20 7.73 23.96 51.82 o -1 6 20 4.74 22.46 33.58 o 0 6 20 0.37 18.70 33.55 o 1 6 20 138.34 89.65 37.67 o 2 6 20 248.78 260.39 37.25 o 3 6 20 59.45 77.58 37.47 o 4 6 20 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26.48 49.16 o 1 4 21 0.02 28.62 36.93 o 2 4 21 37.05 46.97 37.43 o 3 4 21 3.96 13.54 38.59 o -2 5 21 1.87 39.81 54.72 o -1 5 21 22.94 72.09 53.21 o 0 5 21 295.14 354.67 41.80 o 1 5 21 35.88 35.04 38.65 o 2 5 21 43.67 14.13 37.99 o 3 5 21 54.14 45.60 38.44 o -1 6 21 1.27 18.88 51.28 o 0 6 21 1.09 34.31 52.01 o 1 6 21 80.64 83.50 39.33 o 2 6 21 248.55 281.68 40.46 o