#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202289.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_2202289_Fobs loop_ _publ_author_name 'Held, Peter' 'Wickleder, Mathias' _publ_section_title ; Yttrium(III) sulfate octahydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i98 _journal_page_last i100 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.977 _cell_angle_gamma 90.000 _cell_length_a 13.4802 _cell_length_b 6.6846 _cell_length_c 18.2161 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.7020 _[local]_cod_data_source_file br6103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y2 (S O4)3 * 8H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.33 _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, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -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 45866.72 49278.18 928.81 o 4 0 0 9769.76 10035.07 184.48 o 6 0 0 77410.65 81651.93 589.52 o 8 0 0 1001.16 1216.01 215.31 o 10 0 0 10168.78 9766.14 220.83 o 12 0 0 22440.41 21944.28 445.23 o 14 0 0 97.39 -60.64 212.38 o 16 0 0 8865.99 9062.11 341.41 o 18 0 0 9438.25 9112.64 420.32 o 1 1 0 20057.66 21550.48 945.43 o 3 1 0 106622.11 110729.63 793.61 o 5 1 0 13049.12 13380.20 503.71 o 7 1 0 3295.92 3484.24 110.95 o 9 1 0 15887.89 16473.18 310.58 o 11 1 0 865.71 441.19 438.61 o 13 1 0 9515.20 9248.57 283.77 o 15 1 0 10623.52 10404.56 338.19 o 17 1 0 466.47 692.54 315.36 o 0 2 0 116220.88 111517.04 891.32 o 2 2 0 108540.94 105266.63 3823.63 o 4 2 0 20633.42 22066.05 1102.61 o 6 2 0 39534.00 41771.67 1912.00 o 8 2 0 4844.65 4813.00 394.08 o 10 2 0 19328.80 18649.92 610.27 o 12 2 0 10623.61 10519.46 256.78 o 14 2 0 729.18 551.13 259.70 o 16 2 0 10273.55 9388.54 610.94 o 18 2 0 9233.88 9358.52 417.10 o 1 3 0 4274.17 4236.58 107.54 o 3 3 0 75840.23 78535.77 3533.79 o 5 3 0 34582.16 35997.57 496.02 o 7 3 0 743.81 856.05 118.94 o 9 3 0 2881.67 2883.43 180.87 o 11 3 0 1254.15 1482.42 240.62 o 13 3 0 6961.79 7026.11 605.04 o 15 3 0 3865.42 4300.45 503.67 o 17 3 0 2517.21 2939.64 353.52 o 0 4 0 70852.91 71269.19 976.35 o 2 4 0 20272.89 20725.02 509.18 o 4 4 0 3073.59 3097.02 139.50 o 6 4 0 13229.39 13533.61 657.12 o 8 4 0 4145.13 4460.71 185.68 o 10 4 0 6987.14 6953.33 235.08 o 12 4 0 6049.89 5728.33 275.61 o 14 4 0 931.68 746.33 304.71 o 16 4 0 6344.35 6159.48 382.45 o 1 5 0 4231.58 4330.51 171.25 o 3 5 0 12243.34 12450.62 244.22 o 5 5 0 1474.22 1598.44 165.64 o 7 5 0 125.92 133.84 178.89 o 9 5 0 7315.42 6966.76 328.36 o 11 5 0 227.39 131.14 201.47 o 13 5 0 862.67 316.05 571.82 o 15 5 0 7037.84 7416.19 652.69 o 0 6 0 39287.76 39576.69 1016.62 o 2 6 0 8390.77 8485.79 239.05 o 4 6 0 751.00 1089.17 240.32 o 6 6 0 8214.12 8158.54 287.39 o 8 6 0 117.31 -71.92 204.17 o 10 6 0 67.24 0.00 89.10 o 12 6 0 8241.86 8341.00 381.79 o 14 6 0 92.14 65.41 281.78 o 1 7 0 984.41 1088.13 472.90 o 3 7 0 2159.67 2547.63 252.91 o 5 7 0 2848.92 2654.30 270.04 o 7 7 0 309.72 89.15 265.11 o 9 7 0 1165.19 406.84 385.28 o 11 7 0 339.32 347.28 412.42 o 0 8 0 278.47 -85.33 253.65 o 2 8 0 2424.64 1941.47 307.05 o 4 8 0 1897.92 2237.91 311.85 o 6 8 0 899.60 233.96 417.86 o 8 8 0 1110.63 787.46 386.05 o 10 8 0 1614.01 2047.45 391.90 o 1 9 0 1056.37 301.72 471.10 o 3 9 0 383.18 545.13 394.13 o 5 9 0 1249.87 1520.55 379.48 o -17 1 1 0.36 80.64 274.64 o -15 1 1 1058.68 831.97 373.10 o -13 1 1 3066.24 3370.35 311.65 o -11 1 1 331.77 401.38 225.24 o -9 1 1 367.88 162.13 197.98 o -7 1 1 115.55 56.89 156.24 o -5 1 1 2992.94 2999.47 117.53 o -3 1 1 1769.38 1783.72 80.26 o -1 1 1 10914.98 12011.00 196.60 o 1 1 1 13408.50 13279.12 237.42 o 3 1 1 23.07 120.77 74.80 o 5 1 1 4237.79 4950.36 151.13 o 7 1 1 280.37 491.04 135.62 o 9 1 1 399.06 46.38 187.46 o 11 1 1 1959.51 2212.81 235.33 o 13 1 1 381.18 343.70 337.07 o 15 1 1 157.94 235.71 467.92 o 17 1 1 769.96 1149.01 437.31 o -18 2 1 8.28 -213.48 400.86 o -16 2 1 1698.82 2170.42 413.80 o -14 2 1 224.06 261.44 355.73 o -12 2 1 793.52 348.50 284.57 o -10 2 1 4588.05 4338.83 242.22 o -8 2 1 2742.58 2777.06 180.94 o -6 2 1 13.65 239.59 125.05 o -4 2 1 15054.25 16372.66 374.46 o -2 2 1 8490.95 8920.93 263.62 o 0 2 1 45.31 78.70 99.74 o 2 2 1 15960.85 15060.06 344.61 o 4 2 1 11498.41 12126.12 335.34 o 6 2 1 533.56 568.79 125.53 o 8 2 1 10316.41 10715.98 327.49 o 10 2 1 1690.12 1573.25 220.46 o 12 2 1 915.83 674.85 276.80 o 14 2 1 94.85 0.00 113.76 o 16 2 1 155.16 -372.07 625.70 o 18 2 1 87.25 316.34 645.93 o -17 3 1 47.87 -77.53 381.00 o -15 3 1 2627.68 2374.40 438.66 o -13 3 1 2361.54 1563.78 353.97 o -11 3 1 1247.75 913.72 257.39 o -9 3 1 6124.97 5861.42 261.78 o -7 3 1 677.07 639.37 167.64 o -5 3 1 28.44 120.77 155.05 o -3 3 1 8898.09 9907.03 289.82 o -1 3 1 251.18 372.19 116.14 o 1 3 1 6006.43 6762.03 197.51 o 3 3 1 3851.50 3671.28 153.20 o 5 3 1 11571.99 10633.53 287.03 o 7 3 1 78.90 -49.87 120.39 o 9 3 1 57.88 -340.89 340.89 o 11 3 1 238.87 33.51 215.86 o 13 3 1 675.04 -7.41 123.16 o 15 3 1 122.03 700.49 385.70 o 17 3 1 59.62 -273.48 449.96 o -16 4 1 1768.24 1787.39 476.97 o -14 4 1 3296.28 3254.80 434.18 o -12 4 1 5777.48 5795.02 397.13 o -10 4 1 2093.66 1873.96 263.03 o -8 4 1 10007.70 10179.59 318.89 o -6 4 1 5805.21 6241.89 239.86 o -4 4 1 374.55 586.55 164.47 o -2 4 1 1187.43 1612.85 159.18 o 0 4 1 5652.67 5640.98 208.75 o 2 4 1 1802.81 1864.33 176.48 o 4 4 1 582.16 568.75 175.42 o 6 4 1 13186.20 12778.30 343.11 o 8 4 1 1148.73 854.04 241.39 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16447.00 519.47 o 10 6 1 2781.95 2172.16 439.51 o 12 6 1 71.27 107.52 316.73 o 14 6 1 768.52 -134.85 473.16 o -11 7 1 2270.89 2478.12 495.08 o -9 7 1 283.84 607.83 449.64 o -7 7 1 2906.87 2820.40 412.23 o -5 7 1 145.78 87.66 341.68 o -3 7 1 1193.71 1698.48 339.62 o -1 7 1 5615.34 5031.56 407.30 o 1 7 1 2879.02 2480.02 360.76 o 3 7 1 4846.66 4696.65 393.73 o 5 7 1 14539.04 14726.41 537.81 o 7 7 1 40.05 292.57 535.27 o 9 7 1 662.95 817.67 471.19 o 11 7 1 7200.03 6881.14 582.72 o -10 8 1 9782.90 10917.20 623.54 o -8 8 1 1247.57 469.41 593.00 o -6 8 1 114.57 -730.49 820.87 o -4 8 1 6537.24 6921.64 487.16 o -2 8 1 310.66 99.75 391.21 o 0 8 1 2764.67 2859.82 422.32 o 2 8 1 12864.09 12354.54 563.59 o 4 8 1 189.05 218.96 395.07 o 6 8 1 6173.04 5381.83 526.10 o 8 8 1 14365.67 15536.61 663.59 o 10 8 1 3696.46 3148.57 586.06 o -5 9 1 809.99 1302.19 516.04 o -3 9 1 2446.27 1485.36 559.89 o -1 9 1 1464.20 1343.69 534.59 o 1 9 1 57.45 350.62 513.46 o 3 9 1 10791.38 8836.54 647.15 o 5 9 1 9458.61 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