#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204090.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_2204090_Fobs loop_ _publ_author_name 'Eriksson, Lars' 'Eriksson, Johan' 'Hu, Jiwei' _publ_section_title ; Bis(2,4-dibromophenyl) ether ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1424 _journal_page_last o1426 _journal_volume 60 _journal_year 2004 _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 90.842 _cell_angle_gamma 90.000 _cell_length_a 8.5568 _cell_length_b 13.8223 _cell_length_c 23.2946 _exptl_crystal_F_000 1808.00 _reflns_d_resolution_high 0.8104 _[local]_cod_data_source_file tk6176Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W16 STOE IPDS measurement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 726.21 _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 0 358.15 411.92 32.48 o 2 0 0 3060.79 3049.02 88.11 o 3 0 0 677.23 664.71 33.64 o 4 0 0 142274.91 144254.00 666.54 o 5 0 0 3950.17 4057.64 115.52 o 6 0 0 1210.10 1153.61 40.86 o 7 0 0 721.62 688.57 63.81 o 8 0 0 3552.38 3200.07 339.95 o 9 0 0 16.72 54.76 493.51 o 10 0 0 4.96 -33.57 104.04 o 1 1 0 37.54 1.03 210.03 o 2 1 0 10245.78 10617.45 233.05 o 3 1 0 176.60 203.37 53.18 o 4 1 0 1457.99 1312.14 73.52 o 5 1 0 225.77 231.90 28.07 o 6 1 0 11930.75 11874.61 95.42 o 7 1 0 709.90 656.45 75.67 o 8 1 0 79.32 43.27 78.06 o 9 1 0 260.03 241.49 57.96 o 10 1 0 11.66 110.02 157.18 o 0 2 0 4557.52 4854.55 626.09 o 1 2 0 5.30 4.05 37.34 o 2 2 0 5123.44 5186.41 63.12 o 3 2 0 25.39 -13.55 26.08 o 4 2 0 43098.11 44061.96 740.69 o 5 2 0 1.88 -22.16 33.57 o 6 2 0 1236.69 1348.59 166.14 o 7 2 0 3.38 -66.05 139.31 o 8 2 0 66.79 94.30 63.36 o 9 2 0 0.81 -59.60 59.60 o 10 2 0 8.32 -95.29 126.32 o 1 3 0 401.39 407.35 54.05 o 2 3 0 146462.13 148343.41 858.50 o 3 3 0 76.68 153.88 35.58 o 4 3 0 16.48 6.41 62.62 o 5 3 0 31.44 107.38 95.21 o 6 3 0 5577.62 5854.56 111.54 o 7 3 0 1395.73 1350.68 47.03 o 8 3 0 64.61 67.61 214.35 o 9 3 0 278.66 351.37 137.64 o 10 3 0 150.12 145.83 54.41 o 1 4 0 806.55 781.80 56.87 o 2 4 0 4246.14 4252.33 46.29 o 3 4 0 1488.48 1494.81 68.72 o 4 4 0 149069.22 149502.91 684.35 o 5 4 0 2651.05 2567.10 37.25 o 6 4 0 270.15 272.47 36.09 o 7 4 0 465.65 427.69 253.93 o 8 4 0 398.18 366.04 254.43 o 9 4 0 24.63 39.60 275.68 o 10 4 0 0.47 84.50 53.13 o 1 5 0 1667.24 1797.58 285.47 o 2 5 0 29859.07 31425.02 1299.75 o 3 5 0 2365.40 2339.12 35.17 o 4 5 0 426.24 417.13 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67.42 o 2 9 0 125.58 137.07 61.59 o 3 9 0 361.56 346.93 85.96 o 4 9 0 788.16 1003.94 178.32 o 5 9 0 0.08 -38.97 54.38 o 6 9 0 1.37 8.16 45.33 o 7 9 0 5.13 -163.65 216.63 o 8 9 0 146.33 7.71 149.61 o 0 10 0 52206.91 57866.63 1802.21 o 1 10 0 227.12 215.46 118.72 o 2 10 0 773.88 769.29 49.73 o 3 10 0 30.50 51.15 50.99 o 4 10 0 15400.14 15596.84 250.26 o 5 10 0 1.24 41.91 48.65 o 6 10 0 5.07 5.56 232.25 o 7 10 0 11.92 0.63 51.14 o 8 10 0 226.37 -4.10 231.38 o 1 11 0 500.03 602.39 83.63 o 2 11 0 4798.16 4660.93 242.45 o 3 11 0 48.25 70.66 221.44 o 4 11 0 239.75 264.08 53.68 o 5 11 0 348.20 385.32 53.17 o 6 11 0 2573.78 2327.25 179.95 o 7 11 0 74.39 25.85 64.55 o 0 12 0 9.14 232.34 467.92 o 1 12 0 696.18 615.26 89.02 o 2 12 0 5388.27 5517.49 192.87 o 3 12 0 280.79 153.94 154.92 o 4 12 0 851.22 810.20 137.15 o 5 12 0 661.04 694.12 121.75 o 6 12 0 689.91 600.87 439.82 o 7 12 0 22.36 78.21 273.18 o 1 13 0 397.76 443.37 129.06 o 2 13 0 233.30 223.17 45.49 o 3 13 0 65.11 53.82 228.67 o 4 13 0 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1136.20 35.23 o 0 3 1 161.61 175.20 64.00 o 1 3 1 7726.97 7685.82 68.86 o 2 3 1 14413.89 14082.15 465.91 o 3 3 1 39.31 115.48 54.61 o 4 3 1 4237.95 4197.86 69.94 o 5 3 1 39.97 126.28 43.95 o 6 3 1 107.59 105.06 163.82 o 7 3 1 31.48 -1.10 161.82 o 8 3 1 338.82 410.19 35.95 o 9 3 1 76.10 148.05 177.55 o 10 3 1 0.24 103.57 45.36 o -10 4 1 6.89 61.70 204.75 o -9 4 1 227.08 352.80 57.06 o -8 4 1 49.25 78.44 286.15 o -7 4 1 5.76 123.05 61.20 o -6 4 1 1753.52 1756.88 43.45 o -5 4 1 6464.22 6533.30 32.73 o -4 4 1 3161.43 3166.23 64.81 o -3 4 1 1398.71 1408.59 45.13 o -2 4 1 50712.37 51716.26 143.44 o -1 4 1 10750.99 10322.62 97.06 o 0 4 1 14176.13 13508.38 1347.60 o 1 4 1 5123.75 5072.43 82.51 o 2 4 1 53692.88 54986.02 653.21 o 3 4 1 9667.46 9936.09 135.24 o 4 4 1 12414.84 12608.91 41.93 o 5 4 1 3396.82 3406.00 60.91 o 6 4 1 6987.97 6971.82 222.85 o 7 4 1 542.23 529.83 101.01 o 8 4 1 418.88 461.76 41.79 o 9 4 1 78.04 93.00 48.10 o 10 4 1 21.66 -49.00 56.66 o -10 5 1 2.94 132.86 204.42 o -9 5 1 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