#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/95/2209540.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_2209540_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Jang, Ji Bong' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2,6-Dimethyl-3,7-bis(methylsulfanyl)benzo[1,2-b:4,5-b']difuran ; _journal_coeditor_code HK2047 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2828 _journal_page_last o2829 _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 105.616 _cell_angle_beta 98.690 _cell_angle_gamma 103.564 _cell_length_a 5.2073 _cell_length_b 8.2548 _cell_length_c 8.5234 _exptl_crystal_F_000 146.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file hk2047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' COMA P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 60.94 _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 0 825.02 765.61 2.77 o 2 0 0 42.51 40.89 0.60 o 3 0 0 2.36 2.44 0.27 o 4 0 0 13.02 11.79 0.51 o 5 0 0 14.16 14.01 0.65 o 6 0 0 4.52 4.49 0.53 o -6 1 0 0.76 0.93 0.38 o -5 1 0 193.91 184.50 2.18 o -4 1 0 16.04 13.84 0.54 o -3 1 0 116.81 130.61 1.24 o -2 1 0 195.11 191.88 1.20 o -1 1 0 0.23 1.31 0.20 o 0 1 0 183.75 189.61 0.74 o 1 1 0 654.53 655.81 2.19 o 2 1 0 7.82 11.35 0.39 o 3 1 0 103.12 111.09 1.23 o 4 1 0 48.83 43.85 0.94 o 5 1 0 56.98 54.78 1.21 o 6 1 0 16.64 17.34 0.86 o -6 2 0 0.66 1.01 0.38 o -5 2 0 1.35 0.94 0.35 o -4 2 0 78.74 76.31 1.15 o -3 2 0 2.58 2.06 0.28 o -2 2 0 398.45 411.92 1.85 o -1 2 0 34.71 26.10 0.42 o 0 2 0 604.64 604.54 2.06 o 1 2 0 390.08 401.55 1.75 o 2 2 0 144.42 178.71 1.39 o 3 2 0 285.05 300.03 2.12 o 4 2 0 156.85 155.43 1.83 o 5 2 0 12.78 12.48 0.66 o -6 3 0 11.98 11.53 0.69 o -5 3 0 28.60 27.68 0.85 o -4 3 0 121.00 118.84 1.46 o -3 3 0 10.40 12.99 0.46 o -2 3 0 388.75 384.66 1.92 o -1 3 0 754.28 746.59 2.60 o 0 3 0 435.72 471.97 1.95 o 1 3 0 345.27 367.03 1.90 o 2 3 0 51.30 63.30 0.92 o 3 3 0 5.69 5.79 0.41 o 4 3 0 0.02 0.22 0.32 o 5 3 0 2.25 1.76 0.42 o -6 4 0 4.17 5.02 0.53 o -5 4 0 9.32 9.65 0.57 o -4 4 0 10.91 11.53 0.52 o -3 4 0 60.50 63.36 0.97 o -2 4 0 50.48 55.17 0.83 o -1 4 0 27.34 30.92 0.59 o 0 4 0 0.17 0.50 0.22 o 1 4 0 179.64 190.14 1.57 o 2 4 0 63.72 63.61 1.03 o 3 4 0 55.25 53.80 1.10 o 4 4 0 38.16 35.75 1.02 o 5 4 0 0.40 0.52 0.42 o -6 5 0 14.25 12.26 0.74 o -5 5 0 3.49 3.40 0.45 o -4 5 0 81.66 73.49 1.28 o -3 5 0 8.31 7.87 0.45 o -2 5 0 101.10 93.90 1.16 o -1 5 0 507.74 520.29 2.64 o 0 5 0 108.85 109.60 1.23 o 1 5 0 165.39 164.87 1.66 o 2 5 0 17.23 16.25 0.62 o 3 5 0 15.30 16.29 0.71 o 4 5 0 39.12 39.14 1.15 o -6 6 0 35.86 37.10 1.17 o -5 6 0 50.98 48.56 1.21 o -4 6 0 2.20 1.92 0.37 o -3 6 0 8.34 7.39 0.46 o -2 6 0 44.38 45.86 0.91 o -1 6 0 142.51 134.54 1.51 o 0 6 0 2.82 1.63 0.32 o 1 6 0 19.59 18.60 0.66 o 2 6 0 23.90 24.40 0.80 o 3 6 0 0.00 0.86 0.36 o 4 6 0 32.98 35.85 1.18 o -6 7 0 0.04 -0.21 0.44 o -5 7 0 3.61 2.68 0.46 o -4 7 0 2.88 2.18 0.42 o -3 7 0 45.22 45.23 1.04 o -2 7 0 3.76 4.19 0.41 o -1 7 0 154.52 144.76 1.77 o 0 7 0 217.17 207.28 2.17 o 1 7 0 29.93 30.35 0.91 o 2 7 0 54.42 53.23 1.25 o 3 7 0 0.00 1.02 0.37 o -5 8 0 40.72 42.20 1.22 o -4 8 0 28.08 27.98 0.96 o -3 8 0 56.21 52.07 1.21 o -2 8 0 16.66 17.73 0.71 o -1 8 0 2.29 0.88 0.39 o 0 8 0 14.57 14.49 0.69 o 1 8 0 0.33 -0.12 0.39 o 2 8 0 6.70 6.75 0.59 o -4 9 0 19.17 19.27 0.86 o -3 9 0 0.65 1.01 0.38 o -2 9 0 5.30 4.23 0.50 o -1 9 0 42.09 41.13 1.15 o 0 9 0 21.02 19.14 0.85 o 1 9 0 10.89 9.52 0.70 o -3 10 0 21.74 22.26 0.95 o -2 10 0 20.54 20.91 0.90 o -1 10 0 2.78 1.62 0.48 o 0 -10 1 0.83 1.00 0.43 o 1 -10 1 20.67 21.88 0.93 o 2 -10 1 0.10 -0.37 0.37 o 3 -10 1 0.13 0.75 0.41 o -1 -9 1 66.41 64.03 1.48 o 0 -9 1 3.25 2.87 0.47 o 1 -9 1 2.55 2.69 0.42 o 2 -9 1 26.21 27.03 0.93 o 3 -9 1 34.53 35.10 1.04 o 4 -9 1 47.29 47.36 1.30 o -2 -8 1 10.94 12.22 0.68 o -1 -8 1 55.35 58.46 1.29 o 0 -8 1 52.15 55.59 1.19 o 1 -8 1 3.46 3.01 0.40 o 2 -8 1 1.27 1.58 0.36 o 3 -8 1 5.26 7.10 0.52 o 4 -8 1 5.98 7.35 0.55 o 5 -8 1 16.26 13.73 0.79 o -3 -7 1 15.54 14.63 0.75 o -2 -7 1 14.65 13.38 0.69 o -1 -7 1 0.50 0.52 0.33 o 0 -7 1 2.16 3.01 0.39 o 1 -7 1 49.86 53.28 1.04 o 2 -7 1 107.04 112.27 1.49 o 3 -7 1 54.01 52.94 1.11 o 4 -7 1 57.22 59.06 1.25 o 5 -7 1 13.06 14.26 0.73 o -4 -6 1 1.12 1.25 0.42 o -3 -6 1 53.11 59.53 1.30 o -2 -6 1 62.63 65.69 1.24 o -1 -6 1 246.10 239.61 2.10 o 0 -6 1 242.30 251.76 2.03 o 1 -6 1 1.21 1.57 0.31 o 2 -6 1 173.41 175.70 1.70 o 3 -6 1 7.21 7.27 0.45 o 4 -6 1 6.41 6.37 0.47 o 5 -6 1 0.31 0.67 0.32 o 6 -6 1 1.29 0.42 0.45 o -4 -5 1 0.32 1.39 0.37 o -3 -5 1 81.46 81.38 1.39 o -2 -5 1 14.88 18.10 0.63 o -1 -5 1 134.77 140.73 1.45 o 0 -5 1 19.32 15.04 0.50 o 1 -5 1 130.48 151.97 1.40 o 2 -5 1 14.64 14.73 0.50 o 3 -5 1 33.80 31.85 0.75 o 4 -5 1 54.45 57.14 1.10 o 5 -5 1 86.20 90.92 1.54 o 6 -5 1 1.21 1.33 0.41 o -5 -4 1 9.49 9.12 0.68 o -4 -4 1 37.40 32.62 0.99 o -3 -4 1 9.96 9.95 0.53 o -2 -4 1 227.78 214.27 1.80 o -1 -4 1 94.80 106.63 1.13 o 0 -4 1 376.13 463.89 2.19 o 1 -4 1 31.66 38.73 0.64 o 2 -4 1 160.46 171.21 1.42 o 3 -4 1 550.60 569.95 2.90 o 4 -4 1 58.10 56.89 1.06 o 5 -4 1 10.82 11.10 0.62 o 6 -4 1 7.63 8.32 0.62 o -5 -3 1 10.06 10.66 0.66 o -4 -3 1 0.12 -0.17 0.31 o -3 -3 1 76.55 84.63 1.20 o -2 -3 1 712.47 771.12 3.16 o -1 -3 1 529.52 592.79 2.39 o 0 -3 1 1.06 0.28 0.21 o 1 -3 1 297.60 297.98 1.50 o 2 -3 1 150.93 172.00 1.28 o 3 -3 1 3.55 2.27 0.29 o 4 -3 1 31.91 30.43 0.78 o 5 -3 1 8.23 7.49 0.52 o 6 -3 1 3.99 3.97 0.51 o -6 -2 1 5.42 5.27 0.59 o -5 -2 1 3.48 3.93 0.48 o -4 -2 1 93.02 88.28 1.35 o -3 -2 1 0.91 2.00 0.29 o -2 -2 1 7.84 7.45 0.36 o -1 -2 1 559.84 612.64 2.19 o 0 -2 1 105.06 116.42 0.77 o 1 -2 1 150.61 162.99 0.97 o 2 -2 1 11.52 11.41 0.37 o 3 -2 1 652.31 654.39 2.93 o 4 -2 1 111.97 112.91 1.42 o 5 -2 1 55.48 53.05 1.15 o 6 -2 1 11.43 10.29 0.67 o -6 -1 1 10.03 9.52 0.67 o -5 -1 1 22.68 20.77 0.78 o -4 -1 1 150.17 153.54 1.69 o -3 -1 1 152.00 155.59 1.42 o -2 -1 1 524.61 557.22 2.25 o -1 -1 1 159.91 175.64 0.95 o 0 -1 1 1021.60 894.85 5.90 o 1 -1 1 490.15 491.12 1.69 o 2 -1 1 475.54 486.56 2.04 o 3 -1 1 7.55 4.93 0.33 o 4 -1 1 22.93 22.51 0.68 o 5 -1 1 18.32 17.29 0.73 o 6 -1 1 8.26 7.78 0.63 o -6 0 1 20.00 17.76 0.84 o -5 0 1 7.59 6.61 0.48 o -4 0 1 46.37 44.18 0.89 o -3 0 1 94.23 83.45 1.01 o -2 0 1 1.85 2.89 0.24 o -1 0 1 56.41 52.53 0.50 o 0 0 1 545.38 486.64 1.98 o 1 0 1 367.44 333.33 1.34 o 2 0 1 88.34 82.09 0.86 o 3 0 1 0.79 -0.25 0.25 o 4 0 1 110.76 108.83 1.45 o 5 0 1 1.31 0.87 0.36 o 6 0 1 17.92 16.79 0.86 o -6 1 1 3.07 3.53 0.47 o -5 1 1 11.84 10.92 0.59 o -4 1 1 32.20 27.64 0.71 o -3 1 1 78.60 73.52 0.94 o -2 1 1 5.96 5.45 0.29 o -1 1 1 3507.37 3113.93 15.68 o 0 1 1 185.94 197.83 0.94 o 1 1 1 720.09 701.74 2.38 o 2 1 1 139.89 117.51 1.10 o 3 1 1 1.70 1.78 0.28 o 4 1 1 60.56 57.03 1.10 o 5 1 1 13.51 15.15 0.71 o -6 2 1 57.72 56.02 1.32 o -5 2 1 2.26 2.10 0.37 o -4 2 1 155.61 160.01 1.63 o -3 2 1 500.62 486.69 2.48 o -2 2 1 341.31 360.08 1.80 o -1 2 1 626.36 632.91 2.20 o 0 2 1 5.76 5.23 0.27 o 1 2 1 41.32 50.94 0.69 o 2 2 1 481.24 492.22 2.44 o 3 2 1 18.32 19.83 0.63 o 4 2 1 10.27 9.95 0.57 o 5 2 1 13.46 13.12 0.70 o -6 3 1 10.94 10.24 0.64 o -5 3 1 35.46 35.01 0.96 o -4 3 1 28.89 26.95 0.72 o -3 3 1 280.32 271.66 1.87 o -2 3 1 43.84 53.98 0.75 o -1 3 1 48.08 47.19 0.67 o 0 3 1 37.16 36.32 0.60 o 1 3 1 317.47 356.17 1.98 o 2 3 1 284.48 298.58 2.11 o 3 3 1 250.23 235.07 2.13 o 4 3 1 1.41 1.00 0.35 o 5 3 1 15.24 15.66 0.79 o -6 4 1 9.42 10.23 0.65 o -5 4 1 14.93 15.07 0.67 o -4 4 1 22.58 20.01 0.66 o -3 4 1 95.37 90.96 1.17 o -2 4 1 567.52 561.25 2.80 o -1 4 1 64.80 72.18 0.90 o 0 4 1 518.11 538.17 2.57 o 1 4 1 86.44 100.06 1.19 o 2 4 1 6.51 6.68 0.43 o 3 4 1 2.33 3.36 0.41 o 4 4 1 0.30 -0.38 0.38 o -6 5 1 4.32 5.24 0.55 o -5 5 1 58.10 55.96 1.26 o -4 5 1 83.54 83.84 1.36 o -3 5 1 0.03 0.32 0.26 o -2 5 1 5.16 2.73 0.32 o -1 5 1 85.58 94.02 1.18 o 0 5 1 0.55 0.24 0.29 o 1 5 1 101.06 93.15 1.30 o 2 5 1 60.68 62.06 1.15 o 3 5 1 75.20 74.88 1.40 o 4 5 1 0.14 -0.36 0.36 o -6 6 1 14.09 13.02 0.78 o -5 6 1 1.34 1.13 0.39 o -4 6 1 30.24 34.24 0.94 o -3 6 1 26.01 22.01 0.70 o -2 6 1 150.26 147.36 1.64 o -1 6 1 0.56 0.26 0.30 o 0 6 1 234.58 223.46 2.13 o 1 6 1 16.39 14.08 0.61 o 2 6 1 0.36 -0.34 0.34 o 3 6 1 32.82 31.42 1.03 o -5 7 1 15.62 14.53 0.77 o -4 7 1 8.44 7.93 0.57 o -3 7 1 5.34 4.62 0.46 o -2 7 1 52.61 45.28 1.07 o -1 7 1 55.40 53.83 1.10 o 0 7 1 16.97 16.02 0.67 o 1 7 1 43.57 42.42 1.08 o 2 7 1 7.98 10.34 0.64 o 3 7 1 8.37 11.19 0.71 o -5 8 1 0.13 -0.35 0.37 o -4 8 1 55.14 57.58 1.34 o -3 8 1 42.02 44.87 1.15 o -2 8 1 0.18 -0.20 0.33 o -1 8 1 10.62 9.03 0.61 o 0 8 1 23.97 22.44 0.86 o 1 8 1 72.23 71.10 1.50 o 2 8 1 1.96 1.15 0.44 o -4 9 1 23.31 22.94 0.96 o -3 9 1 5.47 3.92 0.51 o -2 9 1 2.07 1.98 0.45 o -1 9 1 10.24 10.80 0.67 o 0 9 1 0.03 0.08 0.36 o -2 10 1 3.69 3.77 0.55 o 0 -10 2 25.76 26.23 1.01 o 1 -10 2 1.03 0.27 0.42 o 2 -10 2 16.77 16.67 0.79 o 3 -10 2 8.51 8.70 0.66 o -2 -9 2 14.79 15.50 0.83 o -1 -9 2 7.26 7.65 0.62 o 0 -9 2 83.75 77.07 1.54 o 1 -9 2 33.64 37.93 1.07 o 2 -9 2 10.33 9.09 0.60 o 3 -9 2 1.50 2.24 0.41 o 4 -9 2 0.00 0.88 0.41 o -3 -8 2 0.00 0.43 0.40 o -2 -8 2 40.25 39.08 1.13 o -1 -8 2 7.18 7.06 0.56 o 0 -8 2 0.16 0.64 0.33 o 1 -8 2 49.69 44.66 1.07 o 2 -8 2 26.89 26.15 0.83 o 3 -8 2 120.01 127.39 1.78 o 4 -8 2 0.47 -0.34 0.35 o 5 -8 2 11.88 12.68 0.78 o -3 -7 2 0.14 -0.35 0.35 o -2 -7 2 45.56 48.20 1.15 o -1 -7 2 1.38 2.19 0.36 o 0 -7 2 95.14 84.08 1.34 o 1 -7 2 106.96 109.54 1.44 o 2 -7 2 37.37 33.48 0.86 o 3 -7 2 6.07 7.55 0.49 o 4 -7 2 81.64 79.44 1.45 o 5 -7 2 0.29 1.13 0.39 o -4 -6 2 18.44 15.34 0.81 o -3 -6 2 46.42 47.13 1.17 o -2 -6 2 6.42 6.64 0.47 o -1 -6 2 136.33 150.76 1.65 o 0 -6 2 10.11 8.94 0.48 o 1 -6 2 229.51 236.05 1.95 o 2 -6 2 120.39 125.88 1.46 o 3 -6 2 21.18 23.14 0.70 o 4 -6 2 3.20 3.62 0.41 o 5 -6 2 13.44 13.57 0.70 o 6 -6 2 17.03 18.44 0.94 o -4 -5 2 34.80 37.17 1.08 o -3 -5 2 45.26 51.96 1.09 o -2 -5 2 144.35 139.94 1.58 o -1 -5 2 97.57 90.60 1.17 o 0 -5 2 1.19 0.80 0.26 o 1 -5 2 192.61 180.30 1.51 o 2 -5 2 94.28 93.94 1.15 o 3 -5 2 5.16 5.43 0.41 o 4 -5 2 44.76 42.80 1.00 o 5 -5 2 11.43 10.67 0.63 o 6 -5 2 3.36 3.20 0.50 o -5 -4 2 10.92 12.15 0.70 o -4 -4 2 24.34 24.86 0.84 o -3 -4 2 31.68 30.41 0.83 o -2 -4 2 23.04 26.98 0.68 o -1 -4 2 201.91 203.57 1.55 o 0 -4 2 559.59 604.45 2.55 o 1 -4 2 1.18 0.81 0.24 o 2 -4 2 69.91 64.15 0.89 o 3 -4 2 6.05 5.56 0.39 o 4 -4 2 113.78 115.09 1.51 o 5 -4 2 10.90 10.71 0.63 o 6 -4 2 0.46 0.98 0.39 o -5 -3 2 48.75 45.75 1.18 o -4 -3 2 3.27 3.46 0.40 o -3 -3 2 97.07 97.58 1.27 o -2 -3 2 3.73 5.44 0.33 o -1 -3 2 628.72 660.88 2.57 o 0 -3 2 0.03 -0.03 0.22 o 1 -3 2 94.90 99.92 0.91 o 2 -3 2 483.61 487.46 2.30 o 3 -3 2 15.90 13.88 0.50 o 4 -3 2 21.14 21.43 0.70 o 5 -3 2 23.26 26.28 0.85 o 6 -3 2 0.50 0.32 0.40 o -6 -2 2 6.99 7.48 0.63 o -5 -2 2 0.09 -0.27 0.33 o -4 -2 2 16.89 16.92 0.63 o -3 -2 2 293.44 310.51 2.12 o -2 -2 2 161.16 172.09 1.34 o -1 -2 2 66.25 58.72 0.67 o 0 -2 2 2497.37 2366.52 13.82 o 1 -2 2 22.19 18.89 0.42 o 2 -2 2 1.76 0.09 0.21 o 3 -2 2 29.74 33.92 0.71 o 4 -2 2 10.28 11.28 0.54 o 5 -2 2 27.45 26.31 0.89 o 6 -2 2 0.64 0.44 0.37 o -6 -1 2 5.20 4.70 0.53 o -5 -1 2 183.42 177.16 2.14 o -4 -1 2 55.11 52.33 1.01 o -3 -1 2 6.68 11.41 0.45 o -2 -1 2 94.55 90.14 0.91 o -1 -1 2 49.10 51.32 0.58 o 0 -1 2 504.81 459.16 1.65 o 1 -1 2 487.09 488.92 1.85 o 2 -1 2 274.51 309.37 1.73 o 3 -1 2 106.38 109.14 1.24 o 4 -1 2 174.48 163.25 1.80 o 5 -1 2 37.51 36.11 1.00 o 6 -1 2 6.28 4.76 0.57 o -6 0 2 0.44 0.31 0.36 o -5 0 2 30.13 32.53 0.92 o -4 0 2 125.72 125.15 1.47 o -3 0 2 67.86 73.08 0.96 o -2 0 2 70.19 58.54 0.71 o -1 0 2 3713.53 2989.98 16.24 o 0 0 2 1415.59 1228.11 8.62 o 1 0 2 939.11 923.65 3.06 o 2 0 2 84.43 107.98 1.07 o 3 0 2 47.83 49.86 0.88 o 4 0 2 79.53 77.23 1.28 o 5 0 2 19.83 20.31 0.82 o 6 0 2 12.29 13.57 0.81 o -6 1 2 0.36 0.69 0.38 o -5 1 2 9.88 9.72 0.57 o -4 1 2 33.99 31.90 0.78 o -3 1 2 1.32 1.39 0.26 o -2 1 2 417.91 399.70 1.86 o -1 1 2 3239.65 3092.04 17.05 o 0 1 2 248.03 256.63 1.29 o 1 1 2 249.43 256.16 1.46 o 2 1 2 6.23 5.42 0.34 o 3 1 2 14.94 15.42 0.56 o 4 1 2 0.13 -0.23 0.31 o 5 1 2 15.16 14.85 0.73 o -6 2 2 48.81 49.14 1.25 o -5 2 2 14.74 16.09 0.66 o -4 2 2 71.55 71.92 1.13 o -3 2 2 2.59 3.90 0.32 o -2 2 2 264.43 284.15 1.73 o -1 2 2 18.20 16.26 0.41 o 0 2 2 57.59 61.76 0.73 o 1 2 2 59.88 55.10 0.78 o 2 2 2 0.71 0.42 0.24 o 3 2 2 256.22 248.03 2.16 o 4 2 2 37.48 38.59 1.02 o 5 2 2 0.98 -0.01 0.40 o -6 3 2 2.38 2.84 0.45 o -5 3 2 2.47 2.59 0.39 o -4 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