#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017241.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_2017241_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 104.690 _cell_angle_gamma 90.000 _cell_length_a 5.0911 _cell_length_b 25.4143 _cell_length_c 8.0469 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file gd3288IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' cze15 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.76 _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 1 1 -9 23.65 25.92 5.51 o 3 1 -9 99.16 96.52 6.99 o 0 2 -9 51.07 54.13 5.19 o 2 2 -9 59.63 76.17 6.19 o 1 3 -9 119.99 131.34 7.34 o 3 3 -9 64.73 80.59 6.62 o 0 4 -9 45.43 60.05 5.21 o 2 4 -9 157.95 169.57 8.52 o 1 5 -9 425.89 397.64 13.56 o 3 5 -9 483.59 518.20 17.95 o 0 6 -9 187.08 187.88 8.75 o 2 6 -9 488.69 461.22 15.50 o 1 7 -9 60.69 69.18 5.29 o 2 8 -9 95.97 99.71 6.91 o 1 9 -9 186.83 194.30 8.32 o 0 0 -8 438.11 454.30 16.85 o 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232.00 208.02 7.97 o 2 16 -6 935.83 885.53 27.12 o 4 16 -6 136.32 129.97 7.05 o -1 17 -6 155.11 140.60 5.77 o 1 17 -6 82.49 82.84 5.26 o 3 17 -6 131.35 117.60 6.55 o 0 18 -6 27.99 26.28 4.05 o 2 18 -6 51.73 43.59 5.23 o -1 19 -6 14.42 16.61 4.62 o 1 19 -6 11.56 5.16 4.66 o 3 19 -6 42.28 44.74 5.64 o 0 20 -6 68.85 77.44 4.98 o 2 20 -6 178.19 180.56 8.82 o -1 21 -6 115.53 136.72 6.66 o 1 21 -6 138.75 161.92 7.07 o 3 21 -6 258.30 282.88 11.15 o 0 22 -6 200.54 225.28 9.49 o 2 22 -6 327.37 338.01 12.96 o 1 23 -6 281.19 310.85 10.87 o -3 1 -5 230.69 231.78 6.97 o -1 1 -5 544.06 538.80 12.43 o 1 1 -5 224.57 244.32 7.20 o 3 1 -5 138.99 143.37 5.74 o 5 1 -5 20.12 12.66 4.66 o -4 2 -5 0.60 0.34 4.41 o -2 2 -5 308.37 303.25 8.60 o 0 2 -5 1450.42 1395.78 28.95 o 2 2 -5 904.15 905.30 22.89 o 4 2 -5 891.70 870.14 25.77 o -3 3 -5 311.69 305.59 8.46 o -1 3 -5 326.33 313.76 7.39 o 1 3 -5 1050.22 1093.39 25.51 o 3 3 -5 1938.61 1923.75 46.87 o 5 3 -5 163.06 177.99 8.90 o -4 4 -5 62.89 68.24 5.29 o -2 4 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