#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:54:58 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180809 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014070.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_2014070_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; 2-(4-Nitrophenoxy)benzoic acid: a three-dimensional hydrogen-bonded framework in a triclinic structure having Z' = 3 ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o361 _journal_page_last o363 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.187 _cell_angle_beta 98.515 _cell_angle_gamma 96.400 _cell_length_a 7.8495 _cell_length_b 14.0847 _cell_length_c 17.2325 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.7708 _cod_data_source_file sk1719Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s9217' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.23 _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 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440.52 58.96 o -2 10 0 1750.58 1896.61 97.69 o -1 10 0 30.80 27.21 26.66 o 0 10 0 95.05 97.42 46.05 o 1 10 0 238.09 250.98 23.03 o 2 10 0 4.24 1.10 36.84 o 3 10 0 35.45 55.01 53.73 o 4 10 0 21.76 15.35 38.32 o 5 10 0 139.59 260.59 58.96 o -8 11 0 4.00 -46.05 99.78 o -7 11 0 98.45 61.93 77.44 o -6 11 0 70.86 48.84 58.96 o -5 11 0 625.53 640.05 73.12 o -4 11 0 20.21 -41.45 46.05 o -3 11 0 199.71 143.01 49.89 o -2 11 0 175.33 145.83 72.92 o -1 11 0 302.03 312.40 61.40 o 0 11 0 9.77 -1.92 21.84 o 1 11 0 187.67 112.42 44.02 o 2 11 0 64.05 102.66 42.41 o 3 11 0 22.50 0.70 56.80 o 4 11 0 0.10 60.71 56.80 o -8 12 0 18.10 153.51 161.18 o -7 12 0 11.56 53.73 153.51 o -6 12 0 32.02 12.56 58.96 o -5 12 0 191.58 184.21 92.11 o -4 12 0 76.67 83.47 64.45 o -3 12 0 10.63 38.38 54.27 o -2 12 0 1215.06 1331.33 83.66 o -1 12 0 343.82 340.01 65.24 o 0 12 0 245.65 201.05 35.43 o 1 12 0 11.42 19.62 45.33 o 2 12 0 20.90 -0.70 48.69 o 3 12 0 1.45 -20.47 53.73 o 4 12 0 71.38 17.02 80.59 o -7 13 0 2.77 -7.68 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