#------------------------------------------------------------------------------ #$Date: 2011-03-09 10:38:09 +0200 (Wed, 09 Mar 2011) $ #$Revision: 14261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104903.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_2104903_Fobs loop_ _publ_author_name 'Domaga\/la, S\/lawomir' 'Munshi, Parthapratim' 'Ahmed, Maqsood' 'Guillot, Beno\?\^it' 'Jelsch, Christian' _publ_section_title ; Structural analysis and multipole modelling of quercetin monohydrate -- a quantitative and comparative study ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 63 _journal_page_last 78 _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 95.520 _cell_angle_gamma 90.000 _cell_length_a 8.7370 _cell_length_b 4.8520 _cell_length_c 30.1600 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7935 _[local]_cod_data_source_file gw5011TAAM_Rsup3.hkl _[local]_cod_data_source_block TAAM_R #BEGIN Tags that were not found in dictionaries: _shelx_title ' written by MoPro.09' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.48 #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 1 0 0 502.72 539.05 1.10 o 2 0 0 1085.25 1219.99 2.88 o 3 0 0 4403.72 4353.74 5.60 o 4 0 0 8199.57 8069.92 7.39 o 5 0 0 3115.43 3025.82 7.63 o 6 0 0 0.36 4.14 2.13 o 7 0 0 63.37 56.58 1.50 o 8 0 0 17.36 14.98 1.26 o 9 0 0 11.05 8.28 1.50 o 10 0 0 484.42 465.42 4.67 o 1 1 0 3.34 2.11 0.37 o 2 1 0 39791.36 39313.38 63.52 o 3 1 0 877.14 881.04 1.91 o 4 1 0 114.64 109.63 0.97 o 5 1 0 6.27 7.27 0.81 o 6 1 0 69.19 72.65 1.42 o 7 1 0 136.65 129.31 1.42 o 8 1 0 371.48 379.42 2.27 o 9 1 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207.93 1.50 o 6 2 27 387.69 357.29 3.65 o -6 3 27 56.92 57.96 1.22 o -5 3 27 142.26 153.75 1.66 o -4 3 27 8.36 7.87 0.81 o -3 3 27 91.67 93.39 1.42 o -2 3 27 157.60 165.23 1.99 o -1 3 27 40.84 42.50 1.22 o 0 3 27 108.28 117.10 1.58 o 1 3 27 23.17 25.49 1.14 o 2 3 27 84.81 87.43 1.34 o 3 3 27 12.15 10.31 0.73 o 4 3 27 4.45 3.90 0.69 o -3 4 27 2.40 1.75 0.69 o -2 4 27 104.95 103.05 1.26 o -1 4 27 48.65 45.26 0.97 o 0 4 27 0.41 1.46 0.95 o 1 4 27 0.26 1.99 0.69 o 2 4 27 9.31 8.16 0.97 o -8 0 28 0.05 0.57 2.87 o -7 0 28 366.07 358.03 2.60 o -6 0 28 46.15 46.27 1.26 o -5 0 28 3.89 3.73 1.43 o -4 0 28 1753.53 1768.29 6.98 o -3 0 28 37.52 38.64 1.58 o -2 0 28 9.34 11.89 1.22 o -1 0 28 720.94 747.59 4.18 o 0 0 28 446.89 439.32 3.29 o 1 0 28 2255.57 2340.94 8.36 o 2 0 28 165.67 164.95 2.44 o 3 0 28 158.04 152.93 2.23 o 4 0 28 58.34 58.89 1.66 o 5 0 28 223.62 234.27 2.92 o 6 0 28 15.68 13.68 1.18 o -7 1 28 93.19 87.79 1.18 o -6 1 28 119.27 115.88 1.46 o -5 1 28 122.45 122.01 1.50 o -4 1 28 78.22 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