#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231378.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_2231378_Fobs loop_ _publ_author_name 'Seo, Pil Ja' 'Choi, Hong Dae' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 3-Cyclohexylsulfonyl-5-iodo-2,7-dimethyl-1-benzofuran ; _journal_coeditor_code ZL2384 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2053 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.512 _cell_angle_beta 99.846 _cell_angle_gamma 92.092 _cell_length_a 6.8643 _cell_length_b 8.4981 _cell_length_c 14.2323 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7466 _[local]_cod_data_source_file zl2384Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1113 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.12 _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 0 570.56 648.56 13.46 o 2 0 0 7854.00 8048.38 139.18 o 3 0 0 516.83 474.56 11.21 o 4 0 0 1725.32 1668.68 35.15 o 5 0 0 2991.33 3085.62 56.70 o 6 0 0 833.00 841.03 22.25 o 7 0 0 454.37 457.22 15.36 o 8 0 0 2.36 3.40 3.35 o 9 0 0 310.80 330.67 31.75 o -9 1 0 144.09 148.13 11.80 o -8 1 0 18.96 12.39 4.85 o -7 1 0 799.12 790.50 22.35 o -6 1 0 53.19 59.87 4.92 o -5 1 0 2268.62 2295.93 43.25 o -4 1 0 779.46 831.63 16.51 o -3 1 0 6101.66 6322.79 100.42 o -2 1 0 1468.69 1600.78 24.31 o -1 1 0 4415.35 4598.26 98.74 o 0 1 0 8315.28 6992.29 176.58 o 1 1 0 197.34 234.30 6.28 o 2 1 0 10861.67 10246.85 378.66 o 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1665.27 36.02 o 4 5 0 0.28 -0.55 1.54 o 5 5 0 736.70 699.66 26.17 o 6 5 0 0.52 2.60 2.37 o 7 5 0 390.67 370.95 24.24 o -7 6 0 42.07 38.32 6.86 o -6 6 0 1421.72 1422.77 42.15 o -5 6 0 1.55 3.38 2.97 o -4 6 0 717.96 754.41 22.24 o -3 6 0 89.86 91.13 5.43 o -2 6 0 2182.41 2273.48 40.92 o -1 6 0 889.16 880.27 17.08 o 0 6 0 656.31 658.04 15.99 o 1 6 0 783.56 731.31 18.18 o 2 6 0 25.73 28.22 3.15 o 3 6 0 1201.17 1132.44 31.88 o 4 6 0 16.86 16.98 3.04 o 5 6 0 623.74 600.04 17.40 o 6 6 0 2.73 3.29 3.19 o 7 6 0 355.53 382.41 16.27 o -7 7 0 423.66 413.71 19.57 o -6 7 0 422.62 396.43 18.03 o -5 7 0 271.37 274.92 13.74 o -4 7 0 1090.51 1061.50 38.98 o -3 7 0 13.66 15.17 3.35 o -2 7 0 1842.36 1897.71 34.24 o -1 7 0 287.33 265.94 10.34 o 0 7 0 1180.22 1219.19 31.83 o 1 7 0 157.36 160.35 9.15 o 2 7 0 529.67 518.88 14.87 o 3 7 0 616.87 597.68 16.64 o 4 7 0 677.86 646.30 24.44 o 5 7 0 284.17 274.95 10.82 o 6 7 0 11.04 7.78 4.48 o -6 8 0 33.53 41.82 7.18 o -5 8 0 416.82 399.76 17.74 o -4 8 0 565.45 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