#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/50/2215058.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_2215058_Fobs loop_ _publ_author_name 'Saleh, Muhammad Idiris' 'Kusrini, Eny' 'Fun, Hoong-Kun' 'Teh, Jeannie Bee-Jan' _publ_section_title ; Dicyclohexano-18-crown-6 hydroxonium tribromide ; _journal_coeditor_code CI2434 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3790 _journal_page_last o3791 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.2703 _cell_length_b 13.1939 _cell_length_c 23.3626 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ci2434Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ek34_0m in P2(1)2(1)2(1) 100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 477.42 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 227931.33 260455.45 8286.53 o 4 0 0 45043.86 49381.93 1357.87 o 6 0 0 15106.46 15490.21 454.43 o 8 0 0 3519.35 3435.94 181.19 o 10 0 0 209.56 276.20 274.58 o 1 1 0 1807.93 1567.47 41.12 o 2 1 0 1879.64 2301.47 51.00 o 3 1 0 1372.42 1394.58 43.87 o 4 1 0 8601.27 8236.65 175.03 o 5 1 0 10.01 -28.79 30.07 o 6 1 0 5072.13 5182.67 119.63 o 7 1 0 17.86 -20.73 40.19 o 8 1 0 37.60 -25.54 47.75 o 9 1 0 1.37 -38.74 97.93 o 10 1 0 59.98 -12.90 133.26 o 0 2 0 9794.50 9800.79 518.98 o 1 2 0 3581.54 4080.94 120.08 o 2 2 0 6700.96 7831.87 149.74 o 3 2 0 2271.71 2341.37 56.60 o 4 2 0 9122.10 10148.40 198.25 o 5 2 0 967.01 1270.35 50.89 o 6 2 0 5729.90 5671.52 128.22 o 7 2 0 470.87 471.34 48.97 o 8 2 0 2429.16 2572.13 98.28 o 9 2 0 293.04 280.61 108.10 o 10 2 0 1696.25 1534.24 182.37 o 1 3 0 498.79 701.15 49.42 o 2 3 0 41.50 119.99 23.82 o 3 3 0 7741.16 8079.76 158.80 o 4 3 0 10497.69 10538.73 193.91 o 5 3 0 2707.71 2528.86 70.30 o 6 3 0 3430.87 3425.90 90.39 o 7 3 0 1439.84 1476.99 66.11 o 8 3 0 2083.15 2377.75 117.73 o 9 3 0 213.92 166.29 120.22 o 10 3 0 471.57 617.17 133.31 o 0 4 0 411.56 513.16 41.18 o 1 4 0 21273.31 19266.06 547.34 o 2 4 0 6350.75 6246.83 152.77 o 3 4 0 2820.15 3419.29 96.95 o 4 4 0 829.90 1097.08 46.81 o 5 4 0 714.89 898.03 50.92 o 6 4 0 120.62 194.55 40.21 o 7 4 0 4513.48 4299.09 121.31 o 8 4 0 3361.14 3362.26 134.65 o 9 4 0 5507.52 5172.03 237.15 o 10 4 0 1083.91 1151.26 369.16 o 1 5 0 782.88 718.17 36.63 o 2 5 0 95.05 121.77 32.64 o 3 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2035.07 97.41 o 6 8 0 652.19 712.06 95.86 o 7 8 0 285.14 351.84 88.70 o 8 8 0 117.40 80.83 95.58 o 9 8 0 115.60 253.87 148.19 o 1 9 0 829.74 874.02 62.50 o 2 9 0 2703.27 2849.62 106.50 o 3 9 0 656.43 686.14 92.52 o 4 9 0 6032.12 6128.08 196.77 o 5 9 0 22.34 -72.31 70.95 o 6 9 0 344.34 423.78 91.73 o 7 9 0 90.32 49.90 91.24 o 8 9 0 901.19 932.55 212.31 o 9 9 0 56.54 323.06 154.33 o 0 10 0 11856.53 10460.03 356.77 o 1 10 0 3.45 -116.85 58.43 o 2 10 0 10098.21 9932.96 309.50 o 3 10 0 616.62 788.84 87.93 o 4 10 0 10689.54 10239.53 267.04 o 5 10 0 425.81 334.65 87.14 o 6 10 0 2550.01 2474.57 167.37 o 7 10 0 393.06 354.89 125.54 o 8 10 0 960.05 901.75 287.81 o 1 11 0 80.51 -89.90 58.86 o 2 11 0 2019.04 2028.14 101.12 o 3 11 0 699.90 668.06 77.11 o 4 11 0 2796.31 2831.69 142.86 o 5 11 0 387.93 598.30 102.90 o 6 11 0 837.27 693.32 109.37 o 7 11 0 238.87 197.63 121.96 o 8 11 0 318.55 303.30 160.99 o 0 12 0 2033.70 2167.62 178.18 o 1 12 0 1080.59 1094.82 88.83 o 2 12 0 568.69 507.72 77.45 o 3 12 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6723.52 143.67 o -2 2 1 3095.76 3469.34 88.83 o -1 2 1 11745.53 11987.80 266.10 o 0 2 1 127.91 108.16 14.84 o 1 2 1 11729.93 11745.13 303.36 o 2 2 1 2967.92 3326.77 75.54 o 3 2 1 6676.20 7013.30 135.90 o 4 2 1 2951.04 3144.55 73.99 o 5 2 1 7550.65 7383.18 154.26 o 6 2 1 383.46 380.42 41.78 o 7 2 1 2241.66 2510.05 83.75 o 8 2 1 1371.05 1297.07 82.69 o 9 2 1 1201.41 1355.80 135.82 o 10 2 1 213.14 282.75 115.12 o -10 3 1 2.43 -135.47 110.56 o -9 3 1 1419.74 1655.56 128.38 o -8 3 1 179.85 126.58 71.21 o -7 3 1 1745.03 2026.81 75.20 o -6 3 1 2042.49 2040.15 69.91 o -5 3 1 4102.33 4057.19 95.60 o -4 3 1 4384.34 4394.91 94.26 o -3 3 1 8942.53 9432.40 206.60 o -2 3 1 3102.45 3111.10 94.97 o -1 3 1 4565.33 4965.56 110.56 o 0 3 1 31716.48 31018.82 664.39 o 1 3 1 4673.62 5272.17 133.47 o 2 3 1 3286.10 3408.20 81.88 o 3 3 1 8641.16 9190.91 179.86 o 4 3 1 4232.44 4053.69 88.16 o 5 3 1 4048.31 3993.44 95.23 o 6 3 1 1968.36 2112.10 75.10 o 7 3 1 1660.27 1895.03 74.13 o 8 3 1 178.94 96.11 61.74 o 9 3 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172.63 o -1 2 29 132.06 88.15 189.66 o 0 2 29 313.18 217.37 142.89 o 1 2 29 130.67 383.10 229.71 o 2 2 29 189.76 164.97 141.08 o -2 3 29 553.54 787.22 166.89 o -1 3 29 648.06 658.15 163.84 o 0 3 29 712.36 1003.76 163.37 o 1 3 29 640.82 936.92 189.96 o 2 3 29 544.22 342.79 355.01 o -1 4 29 23.54 -60.73 147.67 o 0 4 29 685.69 849.96 168.90 o 1 4 29 22.90 16.09 145.86 o 0 5 29 1645.41 1706.41 187.94 o 0 0 30 243.81 374.82 274.31 o 1 0 30 35.34 -159.44 136.58 o -1 1 30 17.78 -33.24 142.85 o 0 1 30 95.33 -32.59 187.11 o 1 1 30 18.84 244.66 347.74 o -1 2 30 54.95 163.23 149.68 o 0 2 30 73.75 332.85 149.31 o 1 2 30 56.13 -232.12 185.57 o