#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205207.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_2205207_Fobs loop_ _publ_author_name 'Yang, Yan' 'Zhu, Li-Hong' 'Zeng, Ming-Hua' 'Feng, Xiao-Long' _publ_section_title ; Cerium(III) hydroxide sulfate, Ce(OH)SO~4~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i41 _journal_page_last i43 _journal_volume 61 _journal_year 2005 _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 111.094 _cell_angle_gamma 90.000 _cell_length_a 4.5079 _cell_length_b 12.5555 _cell_length_c 7.1351 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.7837 _[local]_cod_data_source_file br6182Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.02 _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 2195.07 2512.01 33.36 o 2 0 0 11306.86 12571.54 153.59 o 3 0 0 21327.57 21956.35 266.03 o 4 0 0 5879.43 6209.56 108.20 o 5 0 0 2534.90 2535.56 98.57 o 1 1 0 9165.73 9458.76 81.37 o 2 1 0 2325.59 2634.94 26.60 o 3 1 0 1128.71 1161.72 15.72 o 4 1 0 4047.89 4015.47 181.49 o 5 1 0 993.12 1093.51 58.57 o 0 2 0 17241.16 14476.58 202.65 o 1 2 0 6551.63 6650.10 58.30 o 2 2 0 1311.59 1388.10 33.81 o 3 2 0 11183.72 11557.04 111.27 o 4 2 0 2163.77 2141.84 41.38 o 5 2 0 185.51 188.58 18.77 o 1 3 0 19397.04 18683.60 158.80 o 2 3 0 14937.60 15211.36 130.70 o 3 3 0 2820.81 2902.84 37.27 o 4 3 0 8327.71 8458.21 102.00 o 5 3 0 8164.18 8163.35 190.97 o 0 4 0 7311.10 7095.51 89.02 o 1 4 0 1889.93 2049.22 21.31 o 2 4 0 133.03 158.70 8.09 o 3 4 0 8.27 17.45 5.01 o 4 4 0 454.64 455.59 14.67 o 5 4 0 240.66 214.34 19.55 o 1 5 0 21426.87 21160.12 179.64 o 2 5 0 23924.09 23090.49 196.72 o 3 5 0 462.63 476.65 13.64 o 4 5 0 3488.61 3530.54 52.10 o 5 5 0 5852.41 5754.26 120.13 o 0 6 0 24970.90 24089.52 289.12 o 1 6 0 8129.36 8195.99 129.71 o 2 6 0 4551.01 4755.42 46.74 o 3 6 0 17196.94 17114.60 444.94 o 4 6 0 607.09 600.99 17.82 o 1 7 0 220.11 205.70 6.83 o 2 7 0 1370.39 1397.47 18.69 o 3 7 0 92.29 88.31 8.72 o 4 7 0 372.06 377.40 14.55 o 0 8 0 19135.87 18503.34 356.14 o 1 8 0 8416.28 8169.22 75.93 o 2 8 0 3971.87 3997.66 64.92 o 3 8 0 13358.83 13526.88 342.92 o 4 8 0 3155.26 3132.46 50.76 o 1 9 0 1112.80 1096.67 19.36 o 2 9 0 7013.29 7078.61 88.24 o 3 9 0 1.05 11.01 9.65 o 4 9 0 861.63 837.83 26.62 o 0 10 0 10543.25 10709.31 352.93 o 1 10 0 587.06 576.85 13.34 o 2 10 0 1011.67 988.38 21.29 o 3 10 0 1967.61 2033.79 65.57 o 4 10 0 2702.22 2621.36 68.78 o 1 11 0 12707.24 12754.34 143.32 o 2 11 0 9359.41 9539.93 219.29 o 3 11 0 512.65 501.33 34.00 o 0 12 0 3424.41 3616.75 75.56 o 1 12 0 123.69 126.87 8.91 o 2 12 0 817.82 815.94 32.42 o 3 12 0 732.62 774.68 48.51 o 1 13 0 7075.05 7343.27 182.47 o 2 13 0 3188.39 3324.23 77.14 o 3 13 0 397.98 385.35 41.87 o 0 14 0 11783.00 11907.41 198.61 o 1 14 0 1074.17 1121.81 31.97 o 2 14 0 834.47 819.31 35.03 o 1 15 0 16.29 35.80 16.46 o 0 16 0 5015.60 5584.30 177.60 o -5 1 1 6710.28 6715.69 130.02 o -4 1 1 3354.07 3434.75 57.66 o -3 1 1 2694.78 2776.64 29.32 o -2 1 1 31766.55 31479.98 372.16 o -1 1 1 4350.79 4621.96 44.92 o 0 1 1 692.93 737.61 8.36 o 1 1 1 22928.28 22223.20 211.92 o 2 1 1 15343.26 15778.24 232.85 o 3 1 1 1307.38 1400.11 18.37 o 4 1 1 4330.89 4478.52 95.64 o 5 1 1 6760.96 6795.04 198.77 o -5 2 1 528.85 587.21 37.90 o -4 2 1 1441.98 1452.60 34.70 o -3 2 1 8589.00 8877.82 100.73 o -2 2 1 1351.34 1502.27 18.98 o -1 2 1 12501.91 12511.40 153.33 o 0 2 1 8070.79 8087.16 77.42 o 1 2 1 12944.54 13058.26 112.25 o 2 2 1 11271.11 11600.65 186.89 o 3 2 1 5861.03 6107.68 75.68 o 4 2 1 2095.04 2016.16 80.02 o 5 2 1 781.16 779.33 36.42 o -5 3 1 1555.11 1528.17 61.48 o -4 3 1 103.20 97.93 7.01 o -3 3 1 315.00 327.64 8.67 o -2 3 1 662.14 710.06 14.08 o -1 3 1 10448.23 10298.90 89.22 o 0 3 1 5018.24 5072.38 52.31 o 1 3 1 2267.34 2332.22 23.71 o 2 3 1 166.87 171.27 9.40 o 3 3 1 724.32 722.46 17.63 o 4 3 1 2820.56 2865.63 53.76 o 5 3 1 245.04 218.59 20.56 o -5 4 1 15.72 38.71 14.31 o -4 4 1 12061.31 11962.90 120.67 o -3 4 1 6945.81 6954.76 78.81 o -2 4 1 1355.36 1412.65 19.59 o -1 4 1 10959.36 10388.18 99.88 o 0 4 1 28763.87 26013.25 356.34 o 1 4 1 7027.46 7626.95 86.08 o 2 4 1 8016.00 8299.25 93.40 o 3 4 1 20367.77 20692.99 256.55 o 4 4 1 1997.27 1980.91 36.05 o -5 5 1 1771.86 1705.63 47.48 o -4 5 1 803.54 809.60 19.92 o -3 5 1 243.65 235.83 7.81 o -2 5 1 8057.81 8186.61 81.84 o -1 5 1 2357.54 2360.40 24.54 o 0 5 1 1840.50 1832.90 19.89 o 1 5 1 4235.31 4085.78 43.86 o 2 5 1 1937.84 2011.52 26.73 o 3 5 1 190.89 206.68 11.54 o 4 5 1 842.38 852.10 24.40 o -5 6 1 11.81 15.84 11.32 o -4 6 1 5146.56 5077.27 68.80 o -3 6 1 2361.73 2380.08 37.99 o -2 6 1 208.35 201.64 6.49 o -1 6 1 3703.27 3566.52 48.13 o 0 6 1 13297.07 12790.13 129.78 o 1 6 1 5.36 36.51 6.88 o 2 6 1 602.94 577.84 11.24 o 3 6 1 7210.59 7312.45 90.31 o 4 6 1 838.60 819.50 21.55 o -5 7 1 9397.74 9286.14 163.59 o -4 7 1 1733.56 1736.82 59.37 o -3 7 1 3058.31 3034.49 39.80 o -2 7 1 11156.49 10959.14 108.49 o -1 7 1 15750.82 15319.74 149.76 o 0 7 1 6193.53 6042.98 57.03 o 1 7 1 12698.73 12309.76 120.15 o 2 7 1 5947.54 6139.20 102.92 o 3 7 1 196.62 196.35 13.11 o 4 7 1 9709.16 9614.39 174.53 o -4 8 1 1403.15 1374.31 40.88 o -3 8 1 510.89 493.12 14.16 o -2 8 1 455.03 443.99 12.40 o -1 8 1 3.52 8.50 3.69 o 0 8 1 418.89 419.85 8.65 o 1 8 1 233.13 256.45 7.11 o 2 8 1 6.64 141.75 16.46 o 3 8 1 1217.96 1229.94 26.08 o 4 8 1 55.62 37.58 14.94 o -4 9 1 1933.26 1927.31 51.48 o -3 9 1 1879.20 1817.34 31.56 o -2 9 1 10574.85 10423.05 118.00 o -1 9 1 3173.16 3123.83 38.49 o 0 9 1 80.02 153.74 25.82 o 1 9 1 12185.47 11825.49 181.46 o 2 9 1 7729.58 7723.03 112.07 o 3 9 1 450.36 438.08 16.19 o 4 9 1 4590.34 4587.42 71.69 o -4 10 1 3789.23 3853.87 67.97 o -3 10 1 3910.76 4042.25 67.54 o -2 10 1 1020.49 1031.73 21.81 o -1 10 1 5691.79 5563.35 71.57 o 0 10 1 11976.02 11656.49 117.23 o 1 10 1 650.22 651.14 14.83 o 2 10 1 2892.09 2940.43 53.81 o 3 10 1 7719.47 8072.84 203.04 o -4 11 1 27.33 27.60 11.47 o -3 11 1 1.12 8.13 8.46 o -2 11 1 844.22 854.03 20.44 o -1 11 1 72.70 89.63 6.82 o 0 11 1 312.86 335.30 12.67 o 1 11 1 655.73 698.56 18.37 o 2 11 1 498.38 499.26 31.68 o 3 11 1 88.25 88.81 17.10 o -3 12 1 10099.32 10421.08 180.19 o -2 12 1 58.37 79.30 11.97 o -1 12 1 5435.18 5554.00 72.93 o 0 12 1 7462.29 7794.95 106.07 o 1 12 1 2571.22 2531.32 48.73 o 2 12 1 5812.92 6240.71 561.64 o 3 12 1 6011.70 6123.42 171.39 o -3 13 1 393.00 370.71 23.73 o -2 13 1 5038.90 5133.77 82.45 o -1 13 1 218.19 248.99 26.35 o 0 13 1 4.77 40.30 8.88 o 1 13 1 3190.45 3275.44 59.64 o 2 13 1 2418.31 2644.84 91.30 o -2 14 1 11.94 28.50 14.04 o -1 14 1 1232.40 1285.47 45.95 o 0 14 1 2767.12 2893.63 54.22 o 1 14 1 10.28 26.11 14.10 o 2 14 1 626.07 626.11 95.80 o -2 15 1 8407.64 8804.27 645.02 o -1 15 1 2882.70 3018.15 96.40 o 0 15 1 419.30 456.98 20.55 o 1 15 1 8189.79 8974.60 337.90 o -5 0 2 2160.37 2096.83 50.81 o -4 0 2 16423.86 16415.49 252.02 o -3 0 2 8616.77 8801.15 342.85 o -2 0 2 2194.79 2503.79 35.41 o -1 0 2 51538.06 46091.80 554.04 o 0 0 2 15386.17 15181.96 181.99 o 1 0 2 5880.05 6346.84 185.74 o 2 0 2 4892.27 4931.41 94.85 o 3 0 2 18239.01 17896.24 485.54 o 4 0 2 71.92 60.58 22.88 o -5 1 2 3224.00 3188.07 48.17 o -4 1 2 19.76 28.23 9.03 o -3 1 2 924.05 927.57 15.60 o -2 1 2 4543.42 4742.49 48.50 o -1 1 2 5781.65 5917.56 84.58 o 0 1 2 9170.45 9166.69 79.16 o 1 1 2 6977.12 7515.30 74.62 o 2 1 2 439.53 419.20 8.19 o 3 1 2 1462.40 1412.30 25.64 o 4 1 2 2341.06 2376.19 63.68 o -5 2 2 1450.54 1431.30 28.64 o -4 2 2 6879.31 6990.55 84.25 o -3 2 2 2893.56 2953.25 34.73 o -2 2 2 4439.92 4660.81 47.81 o -1 2 2 5028.28 4931.69 44.00 o 0 2 2 7041.58 7087.27 80.59 o 1 2 2 0.17 15.05 7.68 o 2 2 2 5922.71 6061.91 103.44 o 3 2 2 4236.48 4339.17 58.03 o 4 2 2 215.07 200.72 13.01 o -5 3 2 7927.47 7878.79 97.87 o -4 3 2 71.52 80.25 7.28 o -3 3 2 8971.47 9359.52 103.09 o -2 3 2 19632.16 18769.63 324.03 o -1 3 2 3125.11 3058.21 29.06 o 0 3 2 14273.28 13897.81 118.94 o 1 3 2 21208.82 20736.63 308.54 o 2 3 2 2870.83 2972.04 35.84 o 3 3 2 2248.08 2318.83 42.39 o 4 3 2 10247.52 10150.46 213.45 o -5 4 2 259.15 252.52 15.01 o -4 4 2 283.46 292.22 11.28 o -3 4 2 376.71 355.83 9.27 o -2 4 2 0.64 1.29 4.52 o -1 4 2 153.75 139.95 4.49 o 0 4 2 305.06 336.28 5.96 o 1 4 2 342.25 355.03 8.50 o 2 4 2 1980.62 2087.96 28.08 o 3 4 2 1510.02 1511.63 33.40 o 4 4 2 29.54 41.76 12.96 o -5 5 2 2546.62 2589.01 79.22 o -4 5 2 2748.11 2708.89 36.41 o -3 5 2 9130.20 8925.14 103.05 o -2 5 2 26216.99 25904.36 340.69 o -1 5 2 314.46 312.89 7.18 o 0 5 2 7198.71 7318.74 99.64 o 1 5 2 26996.26 25399.49 247.71 o 2 5 2 702.84 738.92 14.57 o 3 5 2 2918.14 2875.53 50.35 o 4 5 2 4659.44 4581.75 78.53 o -5 6 2 1113.75 1047.53 36.16 o -4 6 2 6900.41 6909.28 99.52 o -3 6 2 7285.96 7360.57 90.98 o -2 6 2 5627.02 5800.07 60.89 o -1 6 2 6040.97 5813.48 72.03 o 0 6 2 12707.77 12487.03 198.62 o 1 6 2 279.12 311.69 7.34 o 2 6 2 11781.83 11754.48 163.99 o 3 6 2 2772.48 2831.15 44.29 o 4 6 2 55.42 64.08 15.96 o -5 7 2 911.76 887.04 33.93 o -4 7 2 180.53 167.35 9.32 o -3 7 2 821.39 807.59 17.96 o -2 7 2 84.38 92.55 8.30 o -1 7 2 51.62 62.94 6.77 o 0 7 2 51.01 47.98 5.06 o 1 7 2 406.75 458.17 24.76 o 2 7 2 825.25 817.18 16.29 o 3 7 2 100.50 92.14 8.79 o 4 7 2 332.85 317.08 17.32 o -4 8 2 9442.41 9207.13 109.64 o -3 8 2 6983.05 6858.57 83.16 o -2 8 2 3753.72 3690.42 48.99 o -1 8 2 12618.96 11865.62 159.07 o 0 8 2 7666.11 7238.62 75.69 o 1 8 2 6.51 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148.38 16.20 o -3 13 2 2443.43 2463.47 64.45 o -2 13 2 4928.31 4932.99 80.11 o -1 13 2 787.13 793.71 24.66 o 0 13 2 4193.14 4236.46 71.74 o 1 13 2 2209.85 2262.82 48.43 o 2 13 2 2272.18 2295.28 182.83 o -2 14 2 14.16 20.86 10.79 o -1 14 2 8197.75 8506.96 198.14 o 0 14 2 2780.43 2918.12 56.72 o 1 14 2 198.39 198.97 19.84 o -1 15 2 111.80 158.25 16.09 o 0 15 2 182.14 187.65 14.62 o 1 15 2 467.13 518.07 32.94 o -5 1 3 3894.15 3897.95 56.20 o -4 1 3 0.61 12.93 5.85 o -3 1 3 14252.31 14665.64 140.16 o -2 1 3 12046.11 12599.72 149.03 o -1 1 3 2076.85 2210.75 22.18 o 0 1 3 15144.86 15144.33 162.16 o 1 1 3 28060.26 28461.56 279.71 o 2 1 3 243.58 241.64 9.10 o 3 1 3 6082.02 6097.12 78.63 o 4 1 3 7465.71 7623.99 385.47 o -5 2 3 140.20 135.52 9.39 o -4 2 3 13196.22 13104.70 145.66 o -3 2 3 3876.72 3900.80 43.53 o -2 2 3 8625.68 8594.63 75.82 o -1 2 3 16080.49 16588.22 140.72 o 0 2 3 5460.47 5373.89 49.79 o 1 2 3 2445.24 2354.18 28.93 o 2 2 3 11271.38 11418.37 113.93 o 3 2 3 1494.64 1456.46 27.88 o 4 2 3 9.67 34.51 11.35 o -5 3 3 1345.73 1333.85 27.67 o -4 3 3 295.32 285.44 10.72 o -3 3 3 458.95 452.20 13.56 o -2 3 3 5778.64 5849.28 53.49 o -1 3 3 315.79 346.34 6.25 o 0 3 3 3371.65 3278.20 31.94 o 1 3 3 165.21 201.18 10.80 o 2 3 3 1776.15 1796.25 25.73 o 3 3 3 1781.38 1746.90 31.54 o 4 3 3 1214.90 1218.58 33.77 o -5 4 3 4019.67 3938.57 57.23 o -4 4 3 13964.79 13427.35 149.36 o -3 4 3 3432.21 3356.43 39.44 o -2 4 3 2344.87 2289.48 26.39 o -1 4 3 46026.69 42136.69 384.09 o 0 4 3 6755.04 6587.35 59.94 o 1 4 3 4077.23 4066.55 46.27 o 2 4 3 17787.44 17771.19 240.83 o 3 4 3 5149.55 5013.79 94.94 o 4 4 3 954.13 978.82 30.27 o -5 5 3 1122.87 1111.73 28.58 o -4 5 3 1.12 6.46 6.19 o -3 5 3 3040.76 2921.61 35.93 o -2 5 3 3231.86 3295.35 37.16 o -1 5 3 262.64 279.37 7.14 o 0 5 3 3349.88 3388.24 33.93 o 1 5 3 4683.18 4714.87 52.69 o 2 5 3 535.29 513.42 12.72 o 3 5 3 2298.69 2262.87 46.12 o 4 5 3 2101.08 2125.61 48.10 o -5 6 3 2528.39 2436.75 60.54 o -4 6 3 3047.25 3246.61 73.06 o -3 6 3 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