#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217635.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_2217635_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-[1-(Methylsulfanyl)naphtho[2,1-b]furan-2-yl]acetic acid ; _journal_coeditor_code RK2074 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o453 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.180 _cell_angle_gamma 90.000 _cell_length_a 4.9890 _cell_length_b 14.2650 _cell_length_c 18.3440 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file rk2074Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 1750.44 1602.99 16.37 o 4 0 0 24.70 31.60 3.00 o 1 1 0 4067.58 4315.35 36.60 o 2 1 0 573.65 562.62 5.13 o 3 1 0 11.43 11.37 1.08 o 0 2 0 2979.57 2924.49 22.64 o 1 2 0 1612.12 1532.88 12.07 o 2 2 0 1387.78 1432.24 12.81 o 3 2 0 240.42 237.93 3.83 o 6 2 0 5.43 0.78 2.13 o 2 3 0 235.31 258.06 2.60 o 3 3 0 33.42 27.24 1.01 o 4 3 0 37.23 37.52 2.57 o 5 3 0 4.08 1.99 1.77 o 0 4 0 1181.54 1095.87 11.10 o 1 4 0 110.81 -52.76 52.19 o 2 4 0 13.38 14.84 1.70 o 3 4 0 371.26 358.55 8.57 o 4 4 0 0.36 2.30 1.59 o 5 4 0 210.95 252.87 8.06 o 1 5 0 3.20 6.29 4.55 o 2 5 0 537.77 607.80 32.85 o 3 5 0 124.27 126.36 4.94 o 4 5 0 36.83 39.96 3.48 o 5 5 0 0.11 -1.44 2.06 o 0 6 0 5.92 6.03 0.57 o 1 6 0 240.65 287.83 11.33 o 2 6 0 140.24 143.47 19.50 o 3 6 0 641.72 21.51 104.19 o 4 6 0 47.34 55.31 4.41 o 5 6 0 0.89 1.93 2.35 o 1 7 0 789.56 847.88 5.21 o 2 7 0 556.69 620.35 78.96 o 3 7 0 5.82 231.88 279.75 o 4 7 0 95.04 309.77 238.92 o 0 8 0 5565.16 5740.57 34.81 o 1 8 0 46.51 38.20 2.86 o 2 8 0 823.26 112.64 201.33 o 3 8 0 5.80 -24.76 118.34 o 4 8 0 3.15 400.98 289.24 o 1 9 0 9.25 8.92 3.05 o 2 9 0 16.69 8.41 33.86 o 3 9 0 33.89 7.95 142.95 o 4 9 0 34.78 -122.78 131.97 o 5 9 0 0.77 88.49 248.32 o 0 10 0 93.84 95.55 6.36 o 1 10 0 749.00 750.51 7.01 o 2 10 0 15.12 14.53 21.93 o 3 10 0 75.13 -84.11 161.95 o 4 10 0 6.29 5.87 28.01 o 1 11 0 79.88 77.73 36.75 o 2 11 0 162.67 157.23 25.50 o 3 11 0 6.70 2.38 92.06 o 4 11 0 62.40 66.90 46.47 o 0 12 0 58.57 54.87 2.82 o 1 12 0 52.99 -80.53 165.36 o 2 12 0 29.22 83.68 488.50 o 3 12 0 31.70 124.44 343.39 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412.53 471.24 5.14 o -2 3 1 522.62 522.80 4.34 o -1 3 1 3.60 -18.85 41.87 o 0 3 1 1004.78 1078.27 6.49 o 1 3 1 23712.29 21650.24 165.05 o 2 3 1 731.46 784.09 12.20 o 3 3 1 157.56 158.47 4.27 o 4 3 1 73.50 82.06 3.85 o 5 3 1 13.63 6.89 2.15 o -5 4 1 11.97 19.18 2.84 o -4 4 1 66.98 91.28 4.16 o -3 4 1 37.59 38.35 1.64 o -2 4 1 384.86 353.53 4.48 o -1 4 1 428.46 435.06 4.37 o 0 4 1 3146.66 3129.93 17.36 o 1 4 1 197.41 -33.75 72.47 o 2 4 1 260.05 -16.36 90.83 o 3 4 1 19.18 19.99 2.02 o 4 4 1 284.57 305.43 8.44 o 5 4 1 0.09 -0.02 1.97 o -5 5 1 69.82 87.20 5.18 o -4 5 1 10.78 11.41 2.28 o -2 5 1 13.57 13.96 1.41 o -1 5 1 223.66 280.02 3.07 o 0 5 1 529.45 559.89 3.58 o 1 5 1 216.00 216.47 23.16 o 2 5 1 505.75 514.58 6.22 o 3 5 1 48.28 46.69 13.59 o 4 5 1 69.90 90.88 4.89 o 5 5 1 32.11 40.02 4.08 o -5 6 1 68.12 90.72 5.65 o -4 6 1 146.81 175.48 6.66 o -3 6 1 70.80 203.15 19.93 o -2 6 1 648.19 728.63 11.21 o -1 6 1 253.66 276.51 2.79 o 0 6 1 0.40 0.10 0.54 o 1 6 1 2263.48 2409.61 12.69 o 2 6 1 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o 0 10 1 0.94 0.18 1.28 o 1 10 1 296.29 266.05 18.42 o 2 10 1 314.47 312.74 52.17 o 3 10 1 17.17 68.91 237.16 o 4 10 1 9.22 9.67 56.64 o -4 11 1 47.48 -104.50 198.72 o -3 11 1 3.39 -1.66 37.12 o -2 11 1 98.91 103.76 34.64 o -1 11 1 92.19 91.37 11.45 o 0 11 1 98.50 99.76 1.57 o 1 11 1 264.72 263.71 43.62 o 2 11 1 49.09 50.90 8.71 o 3 11 1 78.25 -73.35 215.17 o 4 11 1 0.69 20.11 215.77 o -4 12 1 12.38 16.29 224.02 o -3 12 1 103.21 -90.47 239.35 o -2 12 1 88.71 102.16 104.89 o -1 12 1 50.66 51.53 24.88 o 0 12 1 611.90 587.07 6.54 o 1 12 1 30.92 -85.23 156.57 o 2 12 1 280.62 -70.45 206.89 o 3 12 1 28.80 -198.37 233.79 o 4 12 1 3.00 -5.17 178.84 o -3 13 1 6.38 13.67 284.86 o -2 13 1 13.83 10.62 15.67 o -1 13 1 227.83 247.06 4.02 o 0 13 1 80.15 77.95 2.35 o 1 13 1 2.18 0.49 1.20 o 2 13 1 103.96 109.05 8.85 o 3 13 1 2.88 36.79 312.10 o -3 14 1 0.00 -3.15 59.64 o -2 14 1 91.68 -152.43 277.24 o -1 14 1 321.31 329.68 4.86 o 0 14 1 106.05 113.67 2.81 o 1 14 1 107.19 109.42 2.81 o 2 14 1 2.81 2.36 1.41 o 3 14 1 8.93 1.21 304.35 o -2 15 1 48.52 50.99 2.78 o -1 15 1 45.41 36.93 2.23 o 0 15 1 2.20 1.81 0.91 o 1 15 1 152.80 161.06 4.35 o 2 15 1 1.94 -0.43 1.47 o -2 16 1 6.54 7.83 2.69 o -1 16 1 71.48 70.55 2.93 o 0 16 1 56.19 59.39 3.39 o 1 16 1 34.06 34.70 2.29 o 2 16 1 2.64 2.19 1.89 o -1 17 1 3.69 1.05 1.23 o 0 17 1 9.98 10.16 1.18 o 1 17 1 7.66 8.79 2.95 o -2 0 2 721.84 854.35 10.13 o 0 0 2 1195.54 1254.58 20.38 o 2 0 2 428.66 384.61 6.85 o -3 1 2 55.32 47.91 1.84 o -2 1 2 1095.00 1096.01 8.65 o -1 1 2 2564.04 2430.16 17.43 o 0 1 2 532.28 528.53 4.81 o 1 1 2 7666.47 7810.07 53.42 o 2 1 2 416.23 384.73 3.99 o 3 1 2 129.48 123.83 2.45 o 6 1 2 21.85 25.92 2.32 o -3 2 2 45.79 39.63 1.54 o -2 2 2 564.47 588.15 5.45 o -1 2 2 1094.92 1150.72 8.40 o 0 2 2 1595.52 1672.13 10.98 o 1 2 2 899.35 899.65 6.74 o 2 2 2 604.29 641.85 5.29 o 3 2 2 97.64 121.76 2.19 o 4 2 2 37.14 38.03 2.70 o 5 2 2 204.28 266.32 7.82 o -5 3 2 131.91 156.46 5.18 o -4 3 2 218.11 249.09 5.85 o -3 3 2 85.72 80.72 1.71 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53.57 53.16 2.58 o 2 15 2 0.57 0.66 1.44 o -2 16 2 9.71 8.98 2.46 o -1 16 2 69.50 55.90 2.68 o 0 16 2 4.62 4.24 0.90 o 1 16 2 8.77 6.17 1.42 o 2 16 2 65.81 64.34 3.99 o 0 17 2 30.07 28.92 1.80 o -3 0 3 128.04 157.31 4.17 o -1 0 3 1068.91 1054.17 13.48 o 3 0 3 2534.86 2748.06 27.43 o 5 0 3 107.50 139.54 5.27 o -3 1 3 839.69 1057.91 10.76 o -2 1 3 1572.35 1786.36 13.03 o -1 1 3 3500.15 3557.98 24.78 o 0 1 3 1955.01 2041.34 16.35 o 1 1 3 4553.21 4829.27 26.52 o 2 1 3 169.10 177.02 2.24 o 3 1 3 2.71 2.68 0.63 o 4 1 3 157.09 179.47 5.49 o 5 1 3 11.86 11.34 2.26 o -3 2 3 41.03 41.07 1.63 o -2 2 3 0.95 0.98 0.61 o -1 2 3 883.63 922.51 7.82 o 0 2 3 3732.27 3780.16 25.18 o 1 2 3 8360.15 8470.73 93.00 o 2 2 3 773.96 781.68 6.23 o 3 2 3 9.04 9.42 0.81 o 4 2 3 163.45 176.23 7.11 o 5 2 3 8.65 6.94 3.01 o -5 3 3 27.06 34.15 2.77 o -3 3 3 13.81 14.80 0.80 o -2 3 3 70.26 62.90 5.96 o -1 3 3 118.28 109.91 15.18 o 0 3 3 32.29 26.97 0.94 o 1 3 3 1097.85 1102.28 7.33 o 2 3 3 6092.99 6470.46 40.47 o 3 3 3 453.69 490.04 7.38 o 4 3 3 31.25 29.37 1.96 o 5 3 3 37.26 42.53 3.85 o -5 4 3 0.01 0.40 1.71 o -4 4 3 161.62 193.14 6.05 o -3 4 3 9.20 17.42 1.76 o -2 4 3 124.61 141.24 10.66 o -1 4 3 166.46 158.22 19.78 o 0 4 3 2773.97 2921.36 17.65 o 1 4 3 398.68 411.79 3.15 o 2 4 3 25.75 21.55 8.10 o 4 4 3 316.31 335.72 6.44 o 5 4 3 22.43 18.63 2.12 o -3 5 3 86.81 185.59 188.18 o -2 5 3 239.01 262.17 26.12 o -1 5 3 135.18 123.68 12.68 o 0 5 3 157.07 167.21 6.66 o 1 5 3 1676.99 1809.34 10.29 o 2 5 3 3221.12 3353.28 22.28 o 3 5 3 1.06 368.28 546.41 o 4 5 3 6.85 105.94 227.27 o 5 5 3 0.17 -1.02 1.52 o -3 6 3 202.85 21.08 91.60 o -2 6 3 89.42 -57.91 87.72 o -1 6 3 157.70 172.31 19.13 o 0 6 3 190.31 184.81 1.87 o 1 6 3 341.76 342.37 17.73 o 3 6 3 399.37 386.98 6.09 o 4 6 3 132.40 134.12 33.58 o 5 6 3 1.05 -0.50 1.50 o -4 7 3 148.39 174.25 22.33 o -3 7 3 625.08 1488.89 343.71 o -2 7 3 254.49 86.99 36.71 o -1 7 3 13.13 9.06 2.33 o 0 7 3 1698.82 1829.38 9.75 o 1 7 3 1235.42 1211.75 6.67 o 2 7 3 85.75 100.61 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