#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209682.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_2209682_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; [Y(HSeO~3~)(SeO~3~)(H~2~O)]·H~2~O ; _journal_coeditor_code WM2020 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i152 _journal_page_last i154 _journal_volume 62 _journal_year 2006 _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 6.5485 _cell_length_b 6.8987 _cell_length_c 16.2022 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file wm2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WH460 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.56 _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+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 1773.84 1662.43 88.25 o 4 0 0 79852.24 76179.88 2273.68 o 6 0 0 8023.75 7775.17 574.29 o 8 0 0 7899.94 8074.88 766.85 o 1 1 0 461.37 465.23 20.76 o 2 1 0 90083.48 88760.52 1971.99 o 3 1 0 3263.59 3247.94 95.74 o 4 1 0 2521.54 2391.55 92.23 o 5 1 0 2782.56 2762.72 100.58 o 6 1 0 18683.39 19231.37 686.09 o 7 1 0 2687.95 2745.42 146.42 o 8 1 0 2994.15 2791.75 196.51 o 0 2 0 9285.47 9470.80 438.95 o 1 2 0 3981.79 3951.13 114.25 o 2 2 0 5.98 0.72 14.19 o 3 2 0 6132.13 6199.27 144.34 o 4 2 0 2268.87 2172.68 66.79 o 5 2 0 3039.46 3121.96 107.69 o 6 2 0 38.39 31.28 45.02 o 7 2 0 1905.78 2028.65 200.36 o 8 2 0 198.25 236.38 66.73 o 1 3 0 2045.73 1906.09 59.43 o 2 3 0 13109.33 13420.27 329.70 o 3 3 0 76.79 72.40 22.33 o 4 3 0 6873.86 6511.83 213.03 o 5 3 0 6078.88 6268.32 198.46 o 6 3 0 3346.04 3466.74 160.29 o 7 3 0 228.66 233.87 71.49 o 8 3 0 1240.64 1037.45 146.11 o 0 4 0 43220.21 45374.72 1927.35 o 1 4 0 1935.65 1881.38 63.56 o 2 4 0 281.89 341.82 29.60 o 3 4 0 6142.38 6279.48 164.49 o 4 4 0 17385.07 17646.49 471.06 o 5 4 0 1288.06 1258.46 78.01 o 6 4 0 2855.27 2928.29 186.19 o 7 4 0 3451.43 3058.95 286.39 o 1 5 0 2311.96 2217.13 105.42 o 2 5 0 9880.22 10073.27 237.02 o 3 5 0 6869.52 6839.56 181.70 o 4 5 0 698.10 693.43 53.76 o 5 5 0 1332.80 1275.30 101.28 o 6 5 0 3437.06 3916.13 457.99 o 7 5 0 4908.68 4534.13 541.31 o 0 6 0 376.79 353.87 135.34 o 1 6 0 922.04 1066.30 93.27 o 2 6 0 1.93 68.27 123.71 o 3 6 0 1548.84 1449.79 83.78 o 4 6 0 6.67 73.82 55.41 o 5 6 0 1792.75 1858.61 229.11 o 6 6 0 0.34 32.32 91.01 o 1 7 0 8.50 -41.94 65.47 o 2 7 0 1931.41 1996.54 195.52 o 3 7 0 19.70 -3.10 105.53 o 4 7 0 904.27 614.07 225.42 o 5 7 0 12.86 171.05 306.10 o 0 8 0 783.83 685.70 151.30 o 1 8 0 109.34 122.68 152.70 o 2 8 0 12.87 139.53 152.00 o 3 8 0 86.66 -97.34 104.88 o 1 0 1 7418.75 7453.04 173.12 o 2 0 1 4212.54 4002.77 97.68 o 3 0 1 7378.36 7898.39 184.91 o 4 0 1 1431.60 1561.43 65.22 o 5 0 1 5173.93 4993.35 150.83 o 6 0 1 597.57 815.44 67.85 o 7 0 1 158.50 95.06 55.62 o 8 0 1 1734.63 1527.52 134.91 o -8 1 1 918.08 875.22 180.27 o -7 1 1 3153.16 3150.89 186.75 o -6 1 1 6658.79 6619.33 280.70 o -5 1 1 829.60 764.45 54.13 o -4 1 1 4177.81 4477.39 126.33 o -3 1 1 6422.08 6359.88 139.78 o -2 1 1 19426.83 18918.75 509.48 o -1 1 1 2735.37 2816.84 65.16 o 0 1 1 8021.92 8103.10 249.03 o 1 1 1 2639.31 2634.29 58.69 o 2 1 1 19446.24 19189.74 392.15 o 3 1 1 6457.61 6398.03 139.47 o 4 1 1 4161.60 4047.58 128.43 o 5 1 1 768.37 709.03 49.45 o 6 1 1 6669.47 6288.75 337.97 o 7 1 1 3149.42 3373.59 166.78 o 8 1 1 921.95 861.82 101.79 o -8 2 1 2796.25 2575.25 202.84 o -7 2 1 278.92 249.56 69.57 o -6 2 1 3056.56 3087.56 136.61 o -5 2 1 3445.38 3546.43 117.39 o -4 2 1 11317.17 11327.42 251.22 o -3 2 1 1294.77 1234.58 42.79 o -2 2 1 2971.76 3088.59 99.77 o -1 2 1 3913.57 3739.83 92.11 o 0 2 1 27798.83 26352.73 1163.38 o 1 2 1 3815.56 3851.04 85.98 o 2 2 1 2847.17 2928.83 74.28 o 3 2 1 1393.10 1429.11 52.61 o 4 2 1 11274.96 11328.00 247.24 o 5 2 1 3447.32 3503.63 106.99 o 6 2 1 3157.91 3326.85 140.61 o 7 2 1 312.75 302.28 60.10 o 8 2 1 2823.87 2398.68 199.85 o -7 3 1 3656.90 3773.05 249.07 o -6 3 1 426.53 450.12 45.57 o -5 3 1 1002.05 921.69 49.80 o -4 3 1 1521.43 1578.20 61.36 o -3 3 1 5589.13 5943.10 146.61 o -2 3 1 3958.64 4005.01 88.84 o -1 3 1 2755.85 2917.86 68.22 o 0 3 1 139.89 80.91 14.55 o 1 3 1 2704.79 2773.75 63.92 o 2 3 1 3892.19 4000.72 105.21 o 3 3 1 5308.55 5206.62 137.10 o 4 3 1 1683.41 1737.42 60.67 o 5 3 1 1081.53 1030.12 54.93 o 6 3 1 434.97 476.81 55.42 o 7 3 1 3350.93 3037.24 228.63 o 8 3 1 397.75 168.16 177.14 o -7 4 1 134.81 44.11 137.85 o -6 4 1 576.05 579.14 86.43 o -5 4 1 6493.61 6521.39 214.64 o -4 4 1 5443.43 5249.40 223.48 o -3 4 1 836.64 831.68 44.34 o -2 4 1 61.24 111.97 15.39 o -1 4 1 2761.54 2911.52 79.88 o 0 4 1 11868.38 11845.81 331.90 o 1 4 1 2557.96 2610.78 67.28 o 2 4 1 52.54 88.28 14.09 o 3 4 1 901.45 946.68 48.32 o 4 4 1 5545.41 5664.58 182.05 o 5 4 1 6333.11 6270.14 221.31 o 6 4 1 541.78 661.42 73.38 o 7 4 1 159.37 139.21 87.34 o -7 5 1 1702.78 1766.96 348.98 o -6 5 1 13054.68 13442.88 836.78 o -5 5 1 11.82 34.69 50.92 o -4 5 1 1781.37 1696.69 77.69 o -3 5 1 1290.54 1322.47 61.25 o -2 5 1 29330.04 29819.19 734.63 o -1 5 1 124.34 83.48 41.51 o 0 5 1 758.07 959.08 92.79 o 1 5 1 142.80 124.77 33.76 o 2 5 1 29492.14 30540.90 730.38 o 3 5 1 1251.88 1195.06 73.36 o 4 5 1 1739.16 1658.60 98.26 o 5 5 1 13.61 -48.96 48.96 o 6 5 1 13166.21 13405.48 745.57 o 7 5 1 1610.25 1128.42 164.44 o -6 6 1 3990.39 3834.39 285.20 o -5 6 1 634.73 639.96 171.25 o -4 6 1 12988.16 13302.98 768.12 o -3 6 1 55.88 22.67 39.22 o -2 6 1 3079.66 3175.71 159.56 o -1 6 1 190.01 232.72 43.76 o 0 6 1 32994.26 33818.54 1802.80 o 1 6 1 209.27 256.18 65.64 o 2 6 1 3152.91 3156.68 158.32 o 3 6 1 54.90 18.16 30.97 o 4 6 1 12990.09 12737.60 714.99 o 5 6 1 703.63 599.21 95.37 o 6 6 1 4100.65 3877.68 516.44 o -5 7 1 985.02 626.15 113.00 o -4 7 1 1365.08 1060.86 200.00 o -3 7 1 300.62 309.50 127.60 o -2 7 1 1785.56 1714.15 202.11 o -1 7 1 497.00 622.06 98.19 o 0 7 1 1896.44 2015.73 211.80 o 1 7 1 483.80 385.62 76.10 o 2 7 1 1778.96 1605.99 279.37 o 3 7 1 337.87 311.94 132.72 o 4 7 1 1427.92 1268.11 174.09 o 5 7 1 974.79 920.47 137.32 o -3 8 1 1501.75 1593.13 214.70 o -2 8 1 1429.67 1143.50 325.55 o -1 8 1 359.65 343.60 171.45 o 0 8 1 3109.98 3170.02 257.15 o 1 8 1 373.39 374.32 152.00 o 2 8 1 1466.70 1122.85 226.90 o 3 8 1 1441.80 1280.24 228.20 o 1 0 2 314.92 285.08 18.56 o 2 0 2 4358.90 4536.24 108.16 o 3 0 2 392.87 491.18 44.24 o 4 0 2 5852.64 5462.89 152.38 o 5 0 2 914.93 1030.29 60.86 o 6 0 2 4870.11 5115.63 188.64 o 7 0 2 37.83 96.40 58.20 o 8 0 2 645.65 618.32 101.39 o -8 1 2 872.42 794.85 120.73 o -7 1 2 2973.33 3173.95 181.30 o -6 1 2 1752.80 1859.28 118.11 o -5 1 2 199.02 218.90 38.83 o -4 1 2 2098.19 1946.67 75.19 o -3 1 2 2721.67 2723.53 83.11 o -2 1 2 1351.40 1356.26 65.07 o -1 1 2 2338.85 2385.99 52.13 o 0 1 2 2844.56 2947.67 65.64 o 1 1 2 2155.04 2254.90 52.49 o 2 1 2 1142.31 1107.68 34.10 o 3 1 2 2854.50 2947.48 76.96 o 4 1 2 2253.36 2333.09 73.74 o 5 1 2 170.86 165.32 48.77 o 6 1 2 1689.91 1608.45 88.60 o 7 1 2 3105.50 3279.71 150.42 o 8 1 2 924.59 909.40 101.06 o -8 2 2 482.22 389.45 92.82 o -7 2 2 289.67 276.85 72.72 o -6 2 2 1785.87 2014.66 105.82 o -5 2 2 8180.94 8168.30 243.84 o -4 2 2 3624.68 3455.12 112.62 o -3 2 2 1180.99 1120.16 44.35 o -2 2 2 463.71 418.29 28.32 o -1 2 2 2779.56 2661.20 61.98 o 0 2 2 12907.97 13097.80 356.15 o 1 2 2 3167.12 3089.73 68.98 o 2 2 2 564.22 531.64 25.11 o 3 2 2 1046.09 1141.21 46.60 o 4 2 2 3542.74 3420.62 91.41 o 5 2 2 8183.06 8268.78 241.27 o 6 2 2 1789.53 1929.53 87.26 o 7 2 2 280.82 307.09 66.37 o 8 2 2 481.78 404.20 84.71 o -7 3 2 2251.88 2081.93 155.04 o -6 3 2 6773.87 6845.23 308.68 o -5 3 2 758.98 762.73 58.41 o -4 3 2 5875.89 5800.33 151.47 o -3 3 2 2818.95 2981.97 86.40 o -2 3 2 39804.03 40217.07 814.14 o -1 3 2 1571.42 1489.26 54.41 o 0 3 2 2973.23 2816.07 66.90 o 1 3 2 1756.58 1758.64 45.90 o 2 3 2 39936.43 40032.89 850.90 o 3 3 2 2934.12 3098.89 89.08 o 4 3 2 5578.24 5605.82 142.55 o 5 3 2 805.02 846.77 48.96 o 6 3 2 6743.25 6751.56 301.98 o 7 3 2 2346.34 2106.39 192.11 o -7 4 2 902.83 925.47 114.20 o -6 4 2 2782.37 2999.14 157.31 o -5 4 2 636.57 685.75 53.76 o -4 4 2 12231.28 12385.46 392.33 o -3 4 2 1887.59 1902.86 65.55 o -2 4 2 3530.02 3592.57 84.02 o -1 4 2 1394.32 1343.42 42.46 o 0 4 2 29313.56 29639.33 637.91 o 1 4 2 1381.41 1392.86 39.76 o 2 4 2 3626.85 3743.37 85.36 o 3 4 2 1956.64 2025.24 72.56 o 4 4 2 12175.32 12725.84 413.22 o 5 4 2 676.78 726.32 62.04 o 6 4 2 2764.73 2592.51 182.92 o 7 4 2 964.20 913.83 134.92 o -7 5 2 2175.14 2372.09 237.73 o -6 5 2 1888.10 1879.79 172.72 o -5 5 2 2528.68 2609.83 180.15 o -4 5 2 792.52 758.89 94.08 o -3 5 2 945.18 873.35 53.33 o -2 5 2 1757.27 1815.69 57.68 o -1 5 2 1825.95 1994.40 117.56 o 0 5 2 629.13 666.60 59.06 o 1 5 2 1827.05 1848.14 68.40 o 2 5 2 1649.55 1668.30 67.57 o 3 5 2 976.44 1018.25 62.27 o 4 5 2 817.32 838.00 53.62 o 5 5 2 2541.40 2423.78 229.05 o 6 5 2 1817.53 1899.07 174.91 o 7 5 2 2227.04 1667.32 345.89 o -6 6 2 645.62 478.80 102.09 o -5 6 2 2004.84 2306.02 179.55 o -4 6 2 4454.81 4334.38 236.30 o -3 6 2 1886.91 1764.97 131.55 o -2 6 2 1221.43 1229.80 63.05 o -1 6 2 2345.79 2523.77 131.22 o 0 6 2 9636.27 9709.40 567.51 o 1 6 2 2434.81 2356.56 180.14 o 2 6 2 1189.13 1183.09 54.77 o 3 6 2 1868.52 1711.48 121.25 o 4 6 2 4530.40 4863.15 319.94 o 5 6 2 2076.46 1869.96 198.07 o 6 6 2 621.10 360.44 274.63 o -5 7 2 921.04 983.32 288.44 o -4 7 2 1443.34 1433.57 236.46 o -3 7 2 3776.33 3981.13 428.83 o -2 7 2 19378.54 19784.36 1258.31 o -1 7 2 2105.31 2067.19 143.45 o 0 7 2 264.97 175.00 73.69 o 1 7 2 2047.64 2152.44 161.80 o 2 7 2 19350.60 18893.91 1343.27 o 3 7 2 3742.42 3222.44 582.97 o 4 7 2 1432.74 1430.71 152.20 o 5 7 2 854.83 920.31 94.62 o -3 8 2 1006.99 911.67 161.69 o -2 8 2 119.36 122.85 114.39 o -1 8 2 2684.01 1931.83 323.75 o 0 8 2 13124.31 12521.27 1012.11 o 1 8 2 2519.32 2310.74 332.43 o 2 8 2 158.68 -78.69 208.35 o 3 8 2 1092.10 903.03 221.62 o 1 0 3 7984.60 7949.59 201.11 o 2 0 3 377.07 318.46 20.68 o 3 0 3 6660.28 6734.47 167.38 o 4 0 3 1645.35 1658.63 60.15 o 5 0 3 43.37 41.13 47.25 o 6 0 3 1088.96 1309.86 134.85 o 7 0 3 5919.45 5935.35 321.01 o 8 0 3 1000.93 911.73 96.70 o -8 1 3 2011.29 2158.03 186.95 o -7 1 3 1595.25 1671.14 106.27 o -6 1 3 8786.69 8452.78 335.48 o -5 1 3 9680.00 9728.37 288.55 o -4 1 3 2287.12 2205.43 81.33 o -3 1 3 3296.47 3350.42 104.49 o -2 1 3 25227.72 24009.04 581.89 o -1 1 3 12205.47 11574.16 258.06 o 0 1 3 1830.06 1821.36 47.66 o 1 1 3 11737.21 11274.68 242.05 o 2 1 3 25692.04 24487.60 460.66 o 3 1 3 3317.75 3233.41 78.43 o 4 1 3 2117.35 1977.79 68.78 o 5 1 3 9448.80 9253.68 264.16 o 6 1 3 8897.56 8404.34 322.03 o 7 1 3 1555.24 1728.15 98.15 o 8 1 3 1879.97 1906.93 201.20 o -8 2 3 6645.51 6802.08 430.98 o -7 2 3 1653.08 1751.49 139.33 o -6 2 3 2810.36 2805.13 178.84 o -5 2 3 2172.35 2428.05 105.64 o -4 2 3 35542.96 35828.78 972.14 o -3 2 3 4797.75 4732.45 132.45 o -2 2 3 71.31 78.61 19.22 o -1 2 3 5904.84 5747.81 141.13 o 0 2 3 93367.83 87408.28 1978.81 o 1 2 3 5884.56 5652.02 125.09 o 2 2 3 108.68 123.87 15.44 o 3 2 3 4672.17 4728.27 100.41 o 4 2 3 35809.97 36147.95 741.59 o 5 2 3 2265.31 2350.27 91.95 o 6 2 3 2804.75 2823.81 137.56 o 7 2 3 1500.03 1383.20 99.22 o 8 2 3 6623.72 7181.61 668.64 o -7 3 3 2014.83 2117.59 165.87 o -6 3 3 8472.67 8961.00 431.16 o -5 3 3 216.76 250.10 40.58 o -4 3 3 3008.16 2948.91 102.00 o -3 3 3 2794.54 2881.06 77.94 o -2 3 3 40498.31 40056.88 730.04 o -1 3 3 2845.50 3028.69 102.96 o 0 3 3 64.00 151.58 21.36 o 1 3 3 2731.44 2824.50 75.74 o 2 3 3 40320.43 40005.00 787.84 o 3 3 3 2848.77 2916.87 80.28 o 4 3 3 3285.95 3367.81 122.65 o 5 3 3 264.10 268.25 40.93 o 6 3 3 8486.83 8446.07 389.03 o 7 3 3 2055.83 2095.53 155.75 o -7 4 3 371.79 512.16 90.08 o -6 4 3 811.28 841.14 92.18 o -5 4 3 2155.81 2205.53 102.81 o -4 4 3 2559.12 2635.04 100.99 o -3 4 3 1568.98 1502.09 72.97 o -2 4 3 109.94 117.69 18.63 o -1 4 3 878.72 946.58 31.87 o 0 4 3 4088.09 4203.71 92.99 o 1 4 3 1019.41 1078.03 41.90 o 2 4 3 163.01 193.45 14.86 o 3 4 3 1473.89 1615.18 57.16 o 4 4 3 2645.70 2756.65 119.13 o 5 4 3 2206.51 2150.27 103.91 o 6 4 3 851.39 994.06 112.40 o 7 4 3 339.62 218.69 72.27 o -6 5 3 539.15 500.55 125.42 o -5 5 3 2688.10 2826.96 164.19 o -4 5 3 275.02 189.26 33.62 o -3 5 3 3944.65 4266.80 147.27 o -2 5 3 96.91 105.49 24.86 o -1 5 3 3999.37 4053.89 127.32 o 0 5 3 2.36 20.39 21.27 o 1 5 3 3707.34 3651.54 99.67 o 2 5 3 158.76 157.90 18.33 o 3 5 3 4021.09 4136.27 133.37 o 4 5 3 248.50 306.23 70.87 o 5 5 3 2551.43 2510.16 134.90 o 6 5 3 571.34 445.42 151.23 o -6 6 3 1044.31 900.54 184.72 o -5 6 3 2074.38 1873.62 175.95 o -4 6 3 1368.31 1114.85 245.46 o -3 6 3 3205.34 3066.94 203.68 o -2 6 3 392.47 358.37 34.16 o -1 6 3 2726.37 2877.47 178.64 o 0 6 3 5151.37 5287.13 237.53 o 1 6 3 2737.33 2809.45 195.07 o 2 6 3 438.90 418.04 25.91 o 3 6 3 3093.05 3041.84 197.38 o 4 6 3 1321.67 1211.49 121.46 o 5 6 3 2011.04 1999.03 163.51 o 6 6 3 1095.67 1265.39 257.27 o -5 7 3 629.06 68.12 209.85 o -4 7 3 59.32 32.86 115.64 o -3 7 3 3110.45 2816.66 323.58 o -2 7 3 267.33 300.55 163.66 o -1 7 3 1586.95 1489.45 118.30 o 0 7 3 26.02 62.13 60.64 o 1 7 3 1551.55 1780.21 170.69 o 2 7 3 240.99 252.64 152.10 o 3 7 3 3089.99 2646.69 442.74 o 4 7 3 87.27 146.20 56.49 o 5 7 3 610.64 621.60 91.87 o -3 8 3 543.87 523.66 175.64 o -2 8 3 36.49 87.78 150.44 o -1 8 3 1133.78 1231.47 203.67 o 0 8 3 1911.11 1885.65 252.94 o 1 8 3 1175.97 1572.27 275.78 o 2 8 3 46.55 -45.98 151.40 o 0 0 4 23346.33 23639.20 570.83 o 1 0 4 29445.87 27420.47 641.12 o 2 0 4 1561.82 1592.31 54.68 o 3 0 4 12367.51 11955.30 259.34 o 4 0 4 2866.62 2736.89 87.40 o 5 0 4 16752.36 16349.42 529.52 o 6 0 4 1985.47 1878.79 110.54 o 7 0 4 585.48 550.34 61.33 o 8 0 4 49.33 155.08 95.12 o -8 1 4 284.50 377.19 95.40 o -7 1 4 7735.83 8333.06 386.91 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