#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236644.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_2236644_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Ibrar, Aalia' 'Arshad, Muhammad' 'Bolte, Michael' _publ_section_title ; Methyl 2-oxo-2H-chromene-3-carboxylate ; _journal_coeditor_code SU2501 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3024 _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 111.569 _cell_angle_beta 90.835 _cell_angle_gamma 95.010 _cell_length_a 3.8874 _cell_length_b 9.7820 _cell_length_c 13.0780 _exptl_crystal_F_000 212.00 _reflns_d_resolution_high 0.8192 _[local]_cod_data_source_file su2501Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sa58 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 58.03 _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 0 113.20 104.33 5.88 o 2 0 0 108.79 98.28 2.72 o 3 0 0 8.18 10.49 0.70 o 4 0 0 26.29 23.47 2.08 o -4 1 0 69.52 71.58 2.20 o -3 1 0 9.32 9.62 0.50 o -2 1 0 45.28 41.08 1.33 o -1 1 0 17.42 16.99 0.77 o 1 1 0 27.06 22.71 3.06 o 2 1 0 87.29 84.09 0.89 o 3 1 0 169.39 180.20 4.08 o 4 1 0 0.24 0.73 0.50 o -4 2 0 3.04 3.04 0.43 o -3 2 0 5.01 4.68 0.38 o -2 2 0 1343.23 1352.50 14.71 o -1 2 0 186.71 189.75 8.72 o 0 2 0 868.84 858.51 6.08 o 1 2 0 18.36 21.65 1.14 o 2 2 0 905.01 947.87 4.42 o 3 2 0 8.88 9.69 0.51 o 4 2 0 0.75 1.41 0.46 o -4 3 0 0.01 0.82 0.42 o -3 3 0 0.97 2.08 0.38 o -2 3 0 1138.96 1165.60 50.39 o -1 3 0 2.46 1.13 0.56 o 0 3 0 0.17 8.23 0.93 o 1 3 0 422.45 408.02 6.20 o 2 3 0 44.16 42.23 0.89 o 3 3 0 4.89 5.94 0.47 o 4 3 0 0.47 1.43 0.41 o -4 4 0 0.40 1.21 0.41 o -3 4 0 1.90 1.92 0.42 o -2 4 0 6.44 5.90 0.43 o -1 4 0 0.55 0.62 0.50 o 1 4 0 56.03 60.66 3.56 o 2 4 0 78.52 73.30 3.16 o 3 4 0 18.27 17.27 0.54 o 4 4 0 9.37 10.43 1.47 o -4 5 0 13.83 12.57 0.47 o -3 5 0 29.08 29.68 1.02 o -2 5 0 0.01 0.23 0.39 o -1 5 0 79.58 78.10 5.04 o 0 5 0 16.96 23.06 0.68 o 1 5 0 6.31 8.29 0.55 o 2 5 0 0.31 0.44 0.84 o 3 5 0 164.22 166.92 9.30 o -4 6 0 0.05 0.86 0.43 o -3 6 0 0.42 0.80 0.39 o -2 6 0 7.78 7.48 0.44 o -1 6 0 5.16 4.16 0.57 o 0 6 0 2.00 3.10 0.56 o 1 6 0 46.07 45.24 1.30 o 2 6 0 13.03 18.07 1.78 o 3 6 0 3.97 4.59 0.74 o -3 7 0 1.32 1.10 0.40 o -2 7 0 0.92 1.46 0.39 o -1 7 0 41.05 40.03 2.88 o 0 7 0 0.35 3.52 0.50 o 1 7 0 10.38 9.19 0.89 o 2 7 0 0.06 0.45 0.89 o 3 7 0 0.05 1.15 0.78 o -3 8 0 0.01 -0.03 0.43 o -2 8 0 0.09 0.80 0.47 o -1 8 0 3.25 4.56 0.53 o 0 8 0 8.92 8.91 1.05 o 1 8 0 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