#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/22/2102201.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_2102201_Fobs loop_ _publ_author_name 'S\/orensen, Henning Osholm' 'Stuhr-Hansen, Nicolai' 'Henriksen, Lars' 'Larsen, Sine' _publ_section_title ; Structural characterization of protonated benzeneseleninic acid, the dihydroxyselenonium ion ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1029 _journal_page_last 1034 _journal_volume 56 _journal_year 2000 _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 95.547 _cell_angle_gamma 90.000 _cell_length_a 5.8838 _cell_length_b 16.0925 _cell_length_c 14.9295 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7986 _[local]_cod_data_source_file os0057TOLsup2.hkl _[local]_cod_data_source_block TOL #BEGIN Tags that were not found in dictionaries: _shelx_title TOL _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.78 _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 0 426.05 372.48 8.99 o 2 0 0 7186.07 7402.43 186.64 o 3 0 0 1715.60 1604.08 41.91 o 4 0 0 10421.55 10236.89 257.93 o 5 0 0 5420.65 5625.63 154.64 o 6 0 0 2693.32 2725.92 74.69 o 7 0 0 4788.23 4223.33 118.36 o 1 1 0 246.41 258.21 6.41 o 2 1 0 9.57 7.52 1.51 o 3 1 0 386.29 409.49 11.80 o 4 1 0 1253.52 1345.82 34.89 o 5 1 0 5.52 8.18 3.33 o 6 1 0 986.76 1125.78 33.63 o 7 1 0 74.14 72.07 5.39 o 0 2 0 1551.85 1608.74 38.58 o 1 2 0 1500.04 1408.29 34.27 o 2 2 0 10841.34 10688.77 265.97 o 3 2 0 2434.76 2400.48 62.37 o 4 2 0 2385.04 2533.48 64.93 o 5 2 0 2539.09 2633.67 71.71 o 6 2 0 764.99 820.36 25.73 o 7 2 0 1056.30 1005.35 30.20 o 1 3 0 1451.63 1526.65 37.61 o 2 3 0 349.73 313.82 8.63 o 3 3 0 760.74 988.67 26.11 o 4 3 0 175.58 203.29 7.78 o 5 3 0 670.89 701.39 22.09 o 6 3 0 6.89 5.96 3.38 o 7 3 0 28.19 23.46 4.26 o 0 4 0 722.09 866.77 21.05 o 1 4 0 3528.25 3651.91 88.06 o 2 4 0 3505.99 3564.26 90.54 o 3 4 0 3.86 6.15 2.01 o 4 4 0 22.80 26.63 3.26 o 5 4 0 266.77 271.10 10.97 o 6 4 0 560.48 567.09 19.21 o 7 4 0 27.66 25.26 4.35 o 1 5 0 0.64 6.32 1.51 o 2 5 0 352.35 357.81 9.98 o 3 5 0 560.16 492.56 14.43 o 4 5 0 1117.43 1256.56 34.11 o 5 5 0 90.45 75.17 5.65 o 6 5 0 5.36 8.73 4.16 o 7 5 0 2.97 4.85 3.36 o 0 6 0 6483.11 6416.15 151.04 o 1 6 0 103.98 238.75 6.93 o 2 6 0 4589.02 4478.73 115.38 o 3 6 0 466.05 393.39 12.23 o 4 6 0 2764.09 2760.92 71.10 o 5 6 0 867.89 971.57 29.31 o 6 6 0 1042.52 971.67 30.46 o 7 6 0 275.55 267.44 10.53 o 1 7 0 552.05 573.64 14.62 o 2 7 0 429.15 490.88 13.67 o 3 7 0 445.46 475.63 14.52 o 4 7 0 1427.95 1447.06 39.62 o 5 7 0 204.62 205.04 10.10 o 6 7 0 4.11 1.23 3.90 o 0 8 0 416.13 359.99 9.96 o 1 8 0 22270.75 20213.10 479.60 o 2 8 0 4929.51 4860.15 122.80 o 3 8 0 7853.37 7865.02 209.11 o 4 8 0 6138.04 6195.68 162.21 o 5 8 0 1819.91 1821.99 51.73 o 6 8 0 2855.09 2659.17 74.95 o 1 9 0 159.90 176.73 6.27 o 2 9 0 1146.91 1149.25 29.61 o 3 9 0 143.55 145.27 6.98 o 4 9 0 275.80 304.90 12.16 o 5 9 0 566.31 546.96 19.25 o 6 9 0 29.40 17.31 4.40 o 0 10 0 906.35 798.53 20.48 o 1 10 0 7285.66 7152.56 177.35 o 2 10 0 1973.69 1975.45 50.00 o 3 10 0 9149.40 8861.93 233.24 o 4 10 0 3270.56 3310.16 90.26 o 5 10 0 344.61 403.70 15.04 o 6 10 0 1116.41 1111.74 32.71 o 1 11 0 120.27 116.89 5.42 o 2 11 0 62.08 89.83 5.27 o 3 11 0 60.32 75.64 5.35 o 4 11 0 23.60 26.51 4.28 o 5 11 0 264.70 297.41 12.16 o 6 11 0 30.93 37.68 3.57 o 0 12 0 1527.05 1538.78 38.18 o 1 12 0 0.63 7.83 2.65 o 2 12 0 326.85 350.39 12.13 o 3 12 0 21.00 20.58 3.57 o 4 12 0 58.89 58.92 5.25 o 5 12 0 525.77 545.16 17.55 o 1 13 0 667.45 679.61 19.66 o 2 13 0 496.36 482.23 15.52 o 3 13 0 977.49 1026.40 30.04 o 4 13 0 70.99 70.15 5.30 o 5 13 0 93.89 107.69 5.77 o 0 14 0 604.90 545.14 16.46 o 1 14 0 427.19 467.56 14.95 o 2 14 0 317.98 317.77 11.54 o 3 14 0 1126.19 1123.16 32.00 o 4 14 0 622.62 604.41 19.32 o 5 14 0 49.32 44.84 3.71 o 1 15 0 831.11 854.33 24.34 o 2 15 0 6.93 10.10 3.12 o 3 15 0 105.13 127.20 6.91 o 4 15 0 429.81 405.92 13.79 o 0 16 0 2323.14 2589.25 62.37 o 1 16 0 1566.52 1567.71 40.40 o 2 16 0 4034.35 4095.65 102.46 o 3 16 0 1476.80 1439.23 38.79 o 4 16 0 719.63 679.84 19.89 o 1 17 0 3.40 10.38 3.07 o 2 17 0 310.04 316.64 10.97 o 3 17 0 673.19 669.34 19.51 o 0 18 0 3024.74 2907.24 70.74 o 1 18 0 2009.33 1969.47 48.87 o 2 18 0 1715.49 1688.74 42.50 o 3 18 0 1664.77 1532.35 40.11 o 1 19 0 37.54 48.25 3.50 o 2 19 0 183.59 175.34 6.46 o 0 20 0 30.39 36.59 2.79 o -7 1 1 770.22 757.14 23.79 o -6 1 1 862.33 899.05 27.86 o -5 1 1 4797.82 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4912.23 120.32 o 0 3 1 294.50 266.28 6.67 o 1 3 1 6357.04 6116.92 148.63 o 2 3 1 106.15 149.55 4.90 o 3 3 1 3848.13 4127.47 108.00 o 4 3 1 805.26 806.78 22.45 o 5 3 1 616.28 632.42 20.29 o 6 3 1 1026.58 1038.46 31.39 o 7 3 1 105.96 101.61 6.22 o -7 4 1 761.76 698.10 22.56 o -6 4 1 751.87 754.99 24.15 o -5 4 1 890.34 1011.00 30.04 o -4 4 1 1756.59 1870.39 48.30 o -3 4 1 3901.44 3724.38 97.28 o -2 4 1 1789.29 1536.96 39.14 o -1 4 1 5946.55 5913.67 144.52 o 0 4 1 8551.88 7722.61 183.31 o 1 4 1 10004.89 9687.58 230.52 o 2 4 1 3678.14 3833.68 98.75 o 3 4 1 1617.60 1477.24 38.67 o 4 4 1 1344.90 1351.12 36.02 o 5 4 1 2058.80 2111.74 57.88 o 6 4 1 373.08 399.75 15.11 o 7 4 1 1097.56 1049.74 31.17 o -7 5 1 376.33 339.27 12.91 o -6 5 1 1.87 7.90 4.09 o -5 5 1 103.01 108.02 6.72 o -4 5 1 86.03 96.83 5.53 o -3 5 1 94.41 119.26 5.18 o -2 5 1 3555.20 3590.58 90.12 o -1 5 1 932.73 1074.70 26.44 o 0 5 1 10845.89 10306.07 244.19 o 1 5 1 1483.38 1630.20 40.07 o 2 5 1 32.15 12.44 1.89 o 3 5 1 141.52 164.50 6.43 o 4 5 1 23.81 36.16 3.97 o 5 5 1 2186.25 2144.00 58.66 o 6 5 1 133.92 123.54 7.57 o 7 5 1 382.79 349.39 12.25 o -7 6 1 1536.44 1253.98 37.11 o -6 6 1 155.31 158.26 8.78 o -5 6 1 3345.64 3340.62 90.04 o -4 6 1 55.28 68.17 4.99 o -3 6 1 2664.64 2586.56 67.67 o -2 6 1 1368.74 1372.29 34.77 o -1 6 1 6623.49 6743.35 160.29 o 0 6 1 9962.92 9162.24 220.09 o 1 6 1 1478.82 1643.65 40.49 o 2 6 1 715.81 630.55 16.79 o 3 6 1 293.60 288.35 9.74 o 4 6 1 5877.55 5801.87 150.43 o 5 6 1 300.69 368.03 14.40 o 6 6 1 920.39 886.23 28.15 o -6 7 1 1145.79 1101.23 33.96 o -5 7 1 713.68 737.53 24.01 o -4 7 1 1587.50 1731.48 46.36 o -3 7 1 1607.75 1619.01 42.46 o -2 7 1 3045.03 3078.48 77.72 o -1 7 1 7086.86 6697.21 161.12 o 0 7 1 5537.52 5860.43 140.24 o 1 7 1 589.09 518.65 13.41 o 2 7 1 2771.06 2786.07 70.63 o 3 7 1 3236.58 3250.17 84.84 o 4 7 1 3410.47 3397.77 88.08 o 5 7 1 594.19 617.56 21.15 o 6 7 1 2020.60 1820.27 52.70 o -6 8 1 13.87 17.76 4.47 o -5 8 1 0.49 7.47 4.00 o -4 8 1 15.32 14.95 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