#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211201.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_2211201_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Kang, Byoung Won' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; [2-Methyl-3-methylsulfanyl-1-(benzofuran-5-yl)]acetic acid ; _journal_coeditor_code SJ2133 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4800 _journal_page_last o4801 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.998 _cell_angle_beta 85.120 _cell_angle_gamma 85.800 _cell_length_a 7.1751 _cell_length_b 8.1457 _cell_length_c 9.8533 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file sj2133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UK I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.00 _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 59.87 66.35 0.51 o 2 0 0 9800.55 9286.37 512.52 o 3 0 0 828.70 853.29 28.02 o 4 0 0 278.09 300.80 9.62 o 5 0 0 0.02 -0.11 0.16 o 6 0 0 9.63 8.31 0.33 o 7 0 0 122.96 126.55 1.91 o 8 0 0 9.92 9.14 0.62 o -8 1 0 16.90 16.87 1.09 o -7 1 0 17.45 15.75 0.50 o -6 1 0 118.95 113.50 2.30 o -5 1 0 40.95 40.01 0.46 o -4 1 0 68.58 76.50 0.78 o -3 1 0 119.32 103.45 2.68 o -2 1 0 28.56 27.46 0.59 o -1 1 0 3325.62 3284.23 66.19 o 0 1 0 578.11 547.46 6.52 o 1 1 0 1637.01 1601.98 56.80 o 2 1 0 6322.63 6424.65 264.61 o 3 1 0 597.32 611.82 19.71 o 4 1 0 2852.70 2895.89 107.51 o 5 1 0 490.67 502.11 11.74 o 6 1 0 85.07 77.97 1.51 o 7 1 0 284.15 276.85 10.52 o 8 1 0 0.47 0.23 0.43 o -8 2 0 4.76 7.33 0.43 o -7 2 0 5.50 4.60 0.47 o -6 2 0 3.50 1.78 0.28 o -5 2 0 68.67 80.73 0.88 o -4 2 0 309.42 289.94 14.07 o -3 2 0 1355.18 1354.18 32.96 o -2 2 0 1012.64 985.95 13.65 o -1 2 0 3065.94 2803.48 34.65 o 0 2 0 128.05 135.10 0.60 o 1 2 0 393.98 352.06 4.96 o 2 2 0 1560.11 1589.01 33.33 o 3 2 0 1258.45 1335.70 18.25 o 4 2 0 750.23 816.94 26.32 o 5 2 0 75.26 75.01 2.23 o 6 2 0 556.24 555.23 21.83 o 7 2 0 14.74 13.00 0.53 o 8 2 0 93.69 82.61 1.60 o -8 3 0 2.42 2.91 0.39 o -7 3 0 44.10 43.11 0.92 o -6 3 0 101.65 101.42 1.13 o -5 3 0 44.95 44.67 0.70 o -4 3 0 12.24 6.79 0.30 o -3 3 0 129.93 111.19 2.91 o -2 3 0 9.12 11.81 0.19 o -1 3 0 422.75 459.36 5.19 o 0 3 0 380.95 344.73 4.27 o 1 3 0 1215.88 1272.20 7.05 o 2 3 0 23.00 24.48 0.43 o 3 3 0 532.95 542.22 12.44 o 4 3 0 21.89 22.29 0.60 o 5 3 0 33.77 29.53 0.56 o 6 3 0 81.18 80.61 1.40 o 7 3 0 16.62 16.06 1.56 o 8 3 0 35.84 35.78 2.12 o -8 4 0 18.75 20.57 0.66 o -7 4 0 7.11 8.21 0.45 o -6 4 0 110.44 104.53 1.21 o -5 4 0 50.08 51.19 1.95 o -4 4 0 37.15 37.67 0.65 o -3 4 0 306.49 321.06 1.95 o -2 4 0 199.27 171.39 1.57 o -1 4 0 100.88 116.28 1.46 o 0 4 0 4.34 3.03 0.13 o 1 4 0 19.21 18.02 0.25 o 2 4 0 2.14 2.39 0.34 o 3 4 0 85.63 96.35 2.87 o 4 4 0 28.72 27.10 0.60 o 5 4 0 1.76 2.31 0.47 o 6 4 0 17.71 16.44 0.51 o 7 4 0 0.31 0.00 0.25 o 8 4 0 0.25 0.37 0.31 o -7 5 0 45.63 47.12 2.18 o -6 5 0 0.04 0.19 0.23 o -5 5 0 36.30 33.98 1.69 o -4 5 0 61.52 57.99 0.92 o -3 5 0 186.32 184.40 2.82 o -2 5 0 216.13 209.54 1.34 o -1 5 0 325.26 348.73 7.03 o 0 5 0 158.97 147.41 1.55 o 1 5 0 861.90 926.58 5.83 o 2 5 0 95.62 85.41 0.92 o 3 5 0 174.18 192.11 5.40 o 4 5 0 3.22 2.62 0.26 o 5 5 0 18.15 17.35 0.74 o 6 5 0 1.50 1.11 0.28 o 7 5 0 3.74 4.47 0.40 o 8 5 0 0.54 1.68 1.13 o -6 6 0 1.28 1.70 0.32 o -5 6 0 47.52 45.80 0.88 o -4 6 0 20.65 21.14 0.58 o -3 6 0 513.56 499.95 5.52 o -2 6 0 91.16 83.56 0.91 o -1 6 0 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