#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017240.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_2017240_Fobs loop_ _publ_author_name 'Kruszynski, Rafal' _publ_section_title ; Weak intermolecular interactions in isomorphous 5-(2-chloroethoxy)-2,3-dihydro-1,4-benzodioxine and 5-(2-bromoethoxy)-2,3-dihydro-1,4-benzodioxine: bonding or nonbonding interactions ; _journal_coeditor_code GD3288 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o396 _journal_page_last o399 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.637 _cell_angle_gamma 90.000 _cell_length_a 5.0961 _cell_length_b 25.0840 _cell_length_c 8.0217 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8379 _[local]_cod_data_source_file gd3288Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cze14_ in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.85 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 0 2 -9 31.06 18.70 9.58 o 0 4 -9 1.05 11.00 7.89 o 0 6 -9 30.85 19.74 9.69 o 1 9 -9 57.73 83.78 23.78 o 0 0 -8 73.49 72.79 18.14 o -1 1 -8 64.40 52.46 11.50 o 1 1 -8 61.88 41.88 9.12 o 0 2 -8 181.03 176.61 13.11 o -1 3 -8 221.28 201.72 15.04 o 1 3 -8 17.24 19.00 8.79 o 0 4 -8 54.28 48.84 8.10 o -1 5 -8 90.65 79.64 10.26 o 1 5 -8 95.94 80.31 10.96 o 0 6 -8 77.10 73.97 9.52 o -1 7 -8 0.18 17.27 7.03 o 1 7 -8 9.22 8.57 5.27 o 0 8 -8 10.46 7.92 5.06 o 2 8 -8 26.79 31.91 14.70 o -1 9 -8 23.65 20.77 7.59 o 1 9 -8 114.29 104.32 9.14 o 0 10 -8 71.32 69.47 9.80 o 2 10 -8 23.36 27.19 11.88 o -1 11 -8 56.02 70.81 13.44 o 1 11 -8 22.00 12.41 5.70 o 0 12 -8 24.02 26.18 6.90 o 2 12 -8 149.61 165.60 20.56 o 1 13 -8 29.51 17.67 7.75 o 0 14 -8 14.39 8.44 6.05 o 2 14 -8 17.03 17.64 11.41 o 1 15 -8 70.62 55.63 12.71 o 2 16 -8 6.25 14.75 14.23 o -1 1 -7 168.08 156.60 21.07 o 1 1 -7 38.52 26.86 5.97 o -2 2 -7 45.48 39.59 8.23 o 0 2 -7 107.64 103.19 9.11 o -1 3 -7 24.07 18.38 5.69 o 1 3 -7 56.34 47.07 7.30 o -2 4 -7 51.17 56.64 9.62 o 0 4 -7 171.07 149.33 8.91 o -1 5 -7 95.21 87.91 9.37 o 1 5 -7 547.23 564.13 15.30 o -2 6 -7 2.63 13.55 6.38 o 0 6 -7 650.96 700.27 13.04 o 2 6 -7 159.41 152.06 15.57 o -1 7 -7 38.81 39.93 7.73 o 1 7 -7 246.52 249.90 9.55 o -2 8 -7 1.62 9.05 6.06 o 0 8 -7 280.92 291.70 13.25 o 2 8 -7 145.28 121.97 14.27 o -1 9 -7 17.97 16.32 5.26 o 1 9 -7 273.77 256.54 9.43 o -2 10 -7 58.56 75.08 10.88 o 0 10 -7 82.01 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