#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224949.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_2224949_Fobs loop_ _publ_author_name 'Yu, Chen-Xia' 'Feng, Xiao-Dong' 'Jiang, Bei' 'Wang, Cui-Hua' 'Yao, Chang-Sheng' _publ_section_title ; 5-Amino-7-(4-bromophenyl)-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile 1,1-dioxide ; _journal_coeditor_code FJ2262 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o264 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.059 _cell_angle_gamma 90.000 _cell_length_a 8.3743 _cell_length_b 14.0031 _cell_length_c 12.6729 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7596 _[local]_cod_data_source_file fj2262Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _r90922d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.40 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 0 42.71 45.81 1.78 o 3 0 0 12883.65 11140.33 150.20 o 4 0 0 9790.80 9493.08 70.21 o 5 0 0 4713.05 4582.97 69.62 o 6 0 0 7568.22 7035.34 134.16 o 7 0 0 33.67 42.05 13.08 o 8 0 0 1940.71 2059.49 61.64 o 9 0 0 1363.30 1032.57 30.31 o 10 0 0 1161.96 1514.81 96.75 o 1 1 0 53.53 64.44 1.97 o 2 1 0 3858.78 3657.41 26.45 o 3 1 0 6977.31 6979.37 56.02 o 4 1 0 2141.15 2061.26 16.94 o 5 1 0 3498.41 3359.52 27.64 o 6 1 0 615.55 640.02 20.30 o 7 1 0 327.73 334.68 9.40 o 8 1 0 10.97 16.52 8.60 o 9 1 0 257.30 195.95 69.04 o 10 1 0 232.13 252.64 22.43 o 0 2 0 3275.93 2694.76 27.06 o 1 2 0 1126.84 1078.48 10.43 o 2 2 0 4534.57 4320.88 34.44 o 3 2 0 2163.89 2104.96 26.18 o 4 2 0 3.97 5.76 2.49 o 5 2 0 406.88 448.52 6.27 o 6 2 0 1636.95 1736.52 39.40 o 7 2 0 271.37 274.73 12.52 o 8 2 0 138.92 135.53 34.40 o 9 2 0 138.59 109.10 27.15 o 10 2 0 60.44 38.53 18.66 o 2 3 0 5240.78 4954.87 35.01 o 3 3 0 1494.86 1615.19 15.87 o 4 3 0 9477.23 9423.70 65.14 o 5 3 0 1890.49 1867.46 38.48 o 6 3 0 471.53 500.09 9.54 o 7 3 0 376.28 418.86 15.70 o 8 3 0 468.39 495.80 22.98 o 9 3 0 33.13 27.52 9.53 o 10 3 0 172.57 153.63 92.21 o 1 4 0 14707.76 13753.71 1078.44 o 2 4 0 427.77 385.39 6.28 o 3 4 0 14747.11 13502.90 86.27 o 4 4 0 3108.05 3023.40 38.49 o 5 4 0 3404.81 3501.27 49.23 o 6 4 0 1958.75 1944.95 44.47 o 7 4 0 150.97 146.25 34.79 o 8 4 0 490.10 483.45 22.62 o 9 4 0 1665.59 1852.41 31.98 o 10 4 0 222.25 198.03 107.77 o 1 5 0 82.68 91.97 5.13 o 2 5 0 977.58 1044.68 13.84 o 3 5 0 613.97 658.29 14.79 o 4 5 0 2217.98 2316.54 32.47 o 5 5 0 256.54 263.13 15.43 o 6 5 0 474.03 515.35 21.98 o 7 5 0 9.90 2.56 13.71 o 8 5 0 29.53 31.39 11.92 o 9 5 0 65.82 67.52 23.03 o 10 5 0 57.88 34.40 22.10 o 0 6 0 5964.88 6022.05 102.39 o 1 6 0 12.86 12.22 4.08 o 2 6 0 152.05 188.40 6.32 o 3 6 0 11.46 25.07 6.72 o 4 6 0 618.99 665.87 19.85 o 5 6 0 342.06 402.57 15.20 o 6 6 0 605.71 564.59 22.21 o 7 6 0 23.85 29.75 15.37 o 8 6 0 24.07 25.24 9.73 o 9 6 0 376.63 421.47 25.79 o 10 6 0 166.29 126.17 87.22 o 1 7 0 5334.65 4689.55 88.70 o 2 7 0 8121.93 7586.97 65.99 o 3 7 0 147.81 151.70 6.06 o 4 7 0 4757.21 4795.06 152.53 o 5 7 0 2335.13 2501.54 56.91 o 6 7 0 11.06 18.61 10.56 o 7 7 0 999.38 997.27 30.71 o 8 7 0 444.75 501.77 21.51 o 9 7 0 445.78 470.43 23.16 o 0 8 0 10715.69 10797.90 325.75 o 1 8 0 51.12 22.24 7.86 o 2 8 0 1142.70 1207.08 24.96 o 3 8 0 913.25 833.86 26.73 o 4 8 0 469.05 448.21 13.93 o 5 8 0 1144.05 1262.03 29.87 o 6 8 0 761.19 768.04 27.83 o 7 8 0 5.16 15.72 15.36 o 8 8 0 715.94 677.99 23.51 o 9 8 0 202.87 141.85 70.08 o 1 9 0 1177.97 1239.52 22.92 o 2 9 0 16.40 11.57 5.18 o 3 9 0 278.84 298.62 11.21 o 4 9 0 136.17 160.66 9.05 o 5 9 0 1207.85 1226.83 36.94 o 6 9 0 513.22 525.40 28.96 o 7 9 0 70.74 68.42 21.40 o 8 9 0 109.97 74.17 21.45 o 9 9 0 122.30 72.51 48.86 o 0 10 0 47.33 34.50 18.47 o 1 10 0 11.95 12.61 9.19 o 2 10 0 430.32 403.97 21.85 o 3 10 0 68.15 73.03 14.86 o 4 10 0 2.42 10.24 12.08 o 5 10 0 18.31 25.41 14.00 o 6 10 0 23.89 35.42 13.57 o 7 10 0 61.48 45.95 21.52 o 8 10 0 0.24 5.44 12.27 o 9 10 0 32.24 9.13 13.61 o 1 11 0 2735.15 2866.34 67.65 o 2 11 0 5105.40 4813.31 98.46 o 3 11 0 13.66 23.64 10.73 o 4 11 0 1887.65 1919.18 50.68 o 5 11 0 1363.51 1432.63 40.24 o 6 11 0 167.36 191.26 51.88 o 7 11 0 942.38 952.71 41.71 o 8 11 0 865.03 851.25 70.87 o 0 12 0 397.92 459.09 39.88 o 1 12 0 75.62 61.04 19.17 o 2 12 0 110.01 140.97 32.43 o 3 12 0 17.26 20.64 14.99 o 4 12 0 9.00 19.15 13.62 o 5 12 0 502.71 548.33 29.16 o 6 12 0 5.04 7.70 17.25 o 7 12 0 180.42 130.17 47.37 o 8 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2 1 224.40 172.38 59.47 o 10 2 1 1380.93 1453.45 36.82 o -10 3 1 229.03 186.52 73.05 o -9 3 1 25.71 30.21 12.70 o -8 3 1 15.78 14.23 10.32 o -7 3 1 691.23 685.84 18.53 o -6 3 1 1188.56 1152.94 35.37 o -5 3 1 245.98 223.90 5.59 o -4 3 1 1700.81 1960.13 23.92 o -3 3 1 3776.16 3781.86 49.53 o -1 3 1 464.00 457.44 5.48 o 0 3 1 458.85 498.25 5.42 o 1 3 1 222.29 255.82 4.93 o 2 3 1 1199.87 1287.50 19.67 o 3 3 1 2572.96 2550.23 14.95 o 4 3 1 6.42 2.39 2.32 o 5 3 1 2294.66 2372.52 35.09 o 6 3 1 126.22 136.61 9.05 o 7 3 1 36.45 27.55 9.56 o 8 3 1 301.33 342.57 21.67 o 9 3 1 144.45 133.34 42.34 o 10 3 1 65.89 49.49 24.75 o -10 4 1 50.78 42.74 27.72 o -9 4 1 81.64 63.01 22.90 o -8 4 1 233.24 250.07 43.97 o -7 4 1 26.87 13.00 8.50 o -6 4 1 14.80 13.87 8.01 o -5 4 1 18.34 5.87 5.61 o -4 4 1 193.54 203.56 15.94 o -3 4 1 2388.74 2419.34 16.06 o -2 4 1 75.05 97.34 3.78 o -1 4 1 91.88 108.09 3.83 o 0 4 1 8.11 7.95 3.25 o 1 4 1 1389.09 1254.13 14.28 o 2 4 1 920.26 988.55 10.47 o 3 4 1 163.04 179.90 4.78 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