#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217032.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_2217032_Fobs loop_ _publ_author_name 'Wilkerson, Marianne P.' 'Scott, Brian L.' _publ_section_title ; Dicaesium tetrachloridodioxidoplutonate(VI) ; _journal_coeditor_code FI2048 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i5 _journal_volume 64 _journal_year 2008 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.439 _cell_angle_gamma 90.000 _cell_length_a 11.9489 _cell_length_b 7.7286 _cell_length_c 5.7855 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7400 _[local]_cod_data_source_file fi2048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' apx400 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.78 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 12970.45 14312.06 240.74 o 4 0 0 6132.88 6683.76 103.59 o 6 0 0 33438.65 34681.42 501.91 o 8 0 0 12108.25 11898.71 219.24 o 10 0 0 1946.76 1921.95 58.88 o 12 0 0 9160.94 9079.64 203.83 o 14 0 0 785.06 806.12 52.44 o 1 1 0 5332.77 5942.54 66.31 o 3 1 0 94851.41 95108.76 1373.31 o 5 1 0 4431.47 4416.24 56.67 o 7 1 0 212.40 200.89 16.68 o 9 1 0 27004.24 26565.25 327.18 o 11 1 0 3990.85 3883.56 67.64 o 13 1 0 1.77 8.95 12.73 o 15 1 0 2832.51 2760.05 73.86 o 0 2 0 61614.75 61166.91 1865.37 o 2 2 0 2255.72 2297.20 28.85 o 4 2 0 6177.79 6176.83 69.53 o 6 2 0 67353.22 68490.55 692.61 o 8 2 0 3600.45 3592.97 53.35 o 10 2 0 492.16 457.52 23.51 o 12 2 0 7790.06 7815.42 128.75 o 14 2 0 3187.52 3165.90 71.48 o 1 3 0 3638.12 3660.30 43.18 o 3 3 0 64794.91 64800.38 655.06 o 5 3 0 3992.07 3971.86 50.04 o 7 3 0 222.25 233.87 13.94 o 9 3 0 20384.15 20220.04 279.79 o 11 3 0 3288.88 3300.80 68.17 o 13 3 0 11.14 9.00 17.47 o 15 3 0 2337.88 2296.76 149.30 o 0 4 0 112026.50 107006.19 2634.43 o 2 4 0 6521.21 6612.55 79.88 o 4 4 0 1253.50 1296.93 23.27 o 6 4 0 19222.04 19272.29 220.52 o 8 4 0 7406.91 7411.29 106.02 o 10 4 0 1482.94 1401.52 46.89 o 12 4 0 5937.20 5770.53 120.14 o 14 4 0 574.96 575.49 51.91 o 1 5 0 2528.93 2481.78 44.57 o 3 5 0 34494.95 34292.96 383.32 o 5 5 0 2641.14 2763.04 50.02 o 7 5 0 295.32 333.94 20.65 o 9 5 0 12957.27 13115.19 195.88 o 11 5 0 2246.06 2303.60 89.70 o 13 5 0 17.64 17.28 20.29 o 0 6 0 17562.22 17173.56 313.54 o 2 6 0 1380.24 1401.40 34.37 o 4 6 0 2942.85 2854.71 60.49 o 6 6 0 23142.23 22808.14 361.70 o 8 6 0 1635.28 1641.62 45.68 o 10 6 0 66.11 109.88 22.10 o 12 6 0 3366.35 3539.30 92.05 o 1 7 0 1340.43 1365.45 35.59 o 3 7 0 16801.96 16447.16 241.19 o 5 7 0 1918.78 1960.41 50.99 o 7 7 0 270.81 249.62 27.24 o 9 7 0 6285.38 6282.78 130.89 o 11 7 0 1336.48 1283.29 103.44 o 0 8 0 21679.19 20893.50 481.40 o 2 8 0 2093.21 2224.19 56.93 o 4 8 0 18.02 92.00 26.92 o 6 8 0 4791.73 4692.37 133.34 o 8 8 0 2302.42 2328.78 70.90 o 1 9 0 927.04 955.55 50.06 o 3 9 0 6701.19 6699.72 123.91 o 5 9 0 944.87 1017.71 48.88 o 7 9 0 268.26 268.62 42.51 o 0 10 0 2805.78 2886.66 170.05 o 2 10 0 527.44 540.68 77.20 o -14 0 1 4051.71 4334.77 139.65 o -12 0 1 241.19 180.06 27.91 o -10 0 1 3755.77 3692.65 87.08 o -8 0 1 56873.76 55810.09 803.36 o -6 0 1 2782.58 2636.47 49.45 o -4 0 1 70.59 133.23 17.49 o -2 0 1 71686.16 71218.44 3245.21 o 0 0 1 15417.48 16777.49 276.96 o 2 0 1 9649.19 9579.52 143.24 o 4 0 1 80927.26 80389.30 1145.06 o 6 0 1 3929.49 3831.67 67.07 o 8 0 1 568.87 584.22 30.84 o 10 0 1 15892.77 15208.43 283.12 o 12 0 1 6212.53 5868.06 135.03 o 14 0 1 40.61 33.30 19.53 o -15 1 1 10.93 16.22 17.39 o -13 1 1 1990.52 1960.24 55.49 o -11 1 1 16437.35 15976.89 227.27 o -9 1 1 282.18 283.24 17.97 o -7 1 1 2445.57 2379.36 33.92 o -5 1 1 66744.88 64831.77 653.15 o -3 1 1 5611.34 5782.67 63.08 o -1 1 1 3080.91 3037.27 34.88 o 1 1 1 101114.05 105504.39 1230.35 o 3 1 1 7204.38 7293.56 84.53 o 5 1 1 87.01 56.38 6.79 o 7 1 1 36836.24 36620.98 405.54 o 9 1 1 6899.80 6682.73 98.70 o 11 1 1 4.57 11.14 11.04 o 13 1 1 4318.48 4100.13 82.35 o 15 1 1 1793.49 1668.24 58.73 o -14 2 1 6157.59 6229.83 143.95 o -12 2 1 1238.74 1236.44 38.49 o -10 2 1 3324.63 3145.18 61.92 o -8 2 1 16929.42 16653.43 208.32 o -6 2 1 185.97 219.78 9.29 o -4 2 1 12320.47 11869.44 119.82 o -2 2 1 169560.39 167767.83 4471.61 o 0 2 1 4254.22 4400.36 47.23 o 2 2 1 8799.28 9761.80 111.90 o 4 2 1 45973.39 46330.86 471.37 o 6 2 1 22626.66 22620.35 255.67 o 8 2 1 1557.89 1580.68 36.43 o 10 2 1 8831.28 8614.30 124.63 o 12 2 1 1287.44 1260.53 41.08 o 14 2 1 18.78 30.10 16.25 o -15 3 1 11.57 72.62 47.60 o -13 3 1 1679.95 1657.41 66.28 o -11 3 1 13289.37 13178.55 216.20 o -9 3 1 317.48 312.86 23.87 o -7 3 1 1970.64 1963.76 40.28 o -5 3 1 47293.23 46485.53 467.99 o -3 3 1 4449.03 4659.67 57.73 o -1 3 1 2681.19 2595.31 38.51 o 1 3 1 66587.22 65951.68 989.97 o 3 3 1 5587.68 5636.96 66.58 o 5 3 1 140.70 128.37 12.61 o 7 3 1 27947.82 27505.20 310.75 o 9 3 1 5550.81 5389.25 93.39 o 11 3 1 1.60 -13.00 13.18 o 13 3 1 3501.43 3479.70 76.11 o 15 3 1 1503.98 1405.96 104.44 o -14 4 1 2682.26 2739.26 77.50 o -12 4 1 87.96 83.75 19.45 o -10 4 1 2542.64 2460.14 63.99 o -8 4 1 33523.23 32481.55 438.11 o -6 4 1 2126.79 2095.42 41.50 o -4 4 1 54.27 72.20 9.86 o -2 4 1 35061.11 34029.64 408.93 o 0 4 1 7692.21 7671.90 93.99 o 2 4 1 5121.82 4893.85 59.67 o 4 4 1 41662.59 42516.68 437.33 o 6 4 1 2513.28 2507.30 43.21 o 8 4 1 199.05 242.93 17.05 o 10 4 1 10089.37 10265.72 160.17 o 12 4 1 4183.66 4222.11 98.43 o 14 4 1 53.96 53.98 37.79 o -13 5 1 1181.59 1240.31 52.05 o -11 5 1 7968.43 7850.73 150.72 o -9 5 1 286.54 343.16 31.35 o -7 5 1 1795.76 1798.91 45.38 o -5 5 1 28132.24 27720.00 341.51 o -3 5 1 2529.15 2444.26 45.20 o -1 5 1 1472.89 1417.25 27.70 o 1 5 1 36130.30 35808.41 399.09 o 3 5 1 4261.53 4300.06 61.41 o 5 5 1 199.22 193.05 14.12 o 7 5 1 16157.43 16179.73 232.09 o 9 5 1 3672.16 3822.10 87.06 o 11 5 1 23.71 -8.13 17.01 o 13 5 1 2374.41 2348.45 83.29 o -12 6 1 758.74 752.35 42.53 o -10 6 1 1604.19 1674.87 49.14 o -8 6 1 6473.63 6471.83 112.36 o -6 6 1 22.91 48.02 17.75 o -4 6 1 4618.10 4470.55 83.14 o -2 6 1 43789.99 42090.35 565.85 o 0 6 1 2063.79 2052.06 46.58 o 2 6 1 772.29 831.52 27.49 o 4 6 1 15480.91 15186.21 200.88 o 6 6 1 8372.84 8198.23 149.93 o 8 6 1 965.58 984.18 40.69 o 10 6 1 3730.97 3827.18 109.78 o 12 6 1 664.61 680.01 59.03 o -9 7 1 312.13 321.14 29.59 o -7 7 1 1001.69 1130.78 81.73 o -5 7 1 13055.07 12592.78 193.53 o -3 7 1 1724.55 1690.92 46.50 o -1 7 1 1215.62 1177.46 38.30 o 1 7 1 16705.67 16282.76 216.15 o 3 7 1 2279.92 2293.36 54.94 o 5 7 1 256.51 270.50 25.09 o 7 7 1 8422.19 8390.72 163.84 o 9 7 1 2100.83 2155.47 65.57 o 11 7 1 38.20 95.32 40.12 o -10 8 1 931.80 1014.40 90.13 o -8 8 1 8734.51 8450.98 167.25 o -6 8 1 1080.68 970.45 44.36 o -4 8 1 159.45 188.21 23.53 o -2 8 1 7313.40 7356.93 127.61 o 0 8 1 2353.54 2331.69 57.91 o 2 8 1 2092.59 2169.28 64.48 o 4 8 1 9841.91 9590.36 158.24 o 6 8 1 854.05 888.01 41.90 o 8 8 1 2.31 23.81 25.25 o -7 9 1 759.66 727.06 83.12 o -5 9 1 5878.09 5996.77 131.41 o -3 9 1 852.45 801.05 38.18 o -1 9 1 600.65 601.58 32.47 o 1 9 1 7064.05 6951.11 143.56 o 3 9 1 1431.21 1483.43 56.03 o 5 9 1 242.46 199.32 49.15 o 7 9 1 3440.96 3329.39 126.53 o -4 10 1 1267.76 1323.69 95.63 o -2 10 1 7124.87 7153.64 304.33 o 0 10 1 667.77 554.51 78.57 o 2 10 1 4.59 116.66 47.60 o -14 0 2 575.71 615.80 47.67 o -12 0 2 733.62 647.33 44.16 o -10 0 2 11252.38 10799.29 251.30 o -8 0 2 492.20 612.63 34.56 o -6 0 2 9616.96 9312.19 145.64 o -4 0 2 106856.51 103139.73 2496.80 o -2 0 2 1211.92 1217.75 25.79 o 0 0 2 9442.58 10655.43 224.49 o 2 0 2 70393.42 70343.17 1148.39 o 4 0 2 37462.96 37007.02 536.22 o 6 0 2 573.45 572.21 21.35 o 8 0 2 9030.26 9059.17 178.09 o 10 0 2 2745.83 2700.42 75.94 o 12 0 2 146.46 202.86 27.23 o 14 0 2 3217.13 3177.69 141.14 o -15 1 2 884.63 923.73 41.55 o -13 1 2 8937.04 8875.04 158.86 o -11 1 2 310.59 345.92 33.60 o -9 1 2 1049.05 1047.39 28.13 o -7 1 2 38915.14 38645.04 374.03 o -5 1 2 4837.61 4960.46 58.52 o -3 1 2 1489.84 1445.32 21.25 o -1 1 2 75272.73 77051.85 1130.70 o 1 1 2 8665.34 8609.28 93.18 o 3 1 2 15.78 8.35 6.22 o 5 1 2 41164.84 41009.15 420.76 o 7 1 2 9992.69 10056.92 135.36 o 9 1 2 23.63 13.72 11.40 o 11 1 2 5573.17 5584.65 92.68 o 13 1 2 2948.59 2762.56 67.71 o -14 2 2 7.75 5.02 14.53 o -12 2 2 2624.01 2592.03 57.85 o -10 2 2 28327.18 27405.13 376.80 o -8 2 2 654.15 638.99 21.65 o -6 2 2 397.00 437.51 14.47 o -4 2 2 48562.55 48573.05 494.32 o -2 2 2 20103.39 20038.93 207.85 o 0 2 2 4205.47 4036.55 48.55 o 2 2 2 46485.66 47365.95 482.27 o 4 2 2 3842.78 3892.13 50.09 o 6 2 2 55.64 67.55 9.69 o 8 2 2 20365.94 20147.41 255.98 o 10 2 2 7444.70 7524.58 121.91 o 12 2 2 1.32 2.97 22.89 o 14 2 2 1128.67 1055.30 138.97 o -13 3 2 6894.08 6960.40 138.12 o -11 3 2 305.22 337.72 22.69 o -9 3 2 1129.73 1173.42 29.63 o -7 3 2 30206.09 29947.09 334.78 o -5 3 2 3456.73 3488.82 50.08 o -3 3 2 1045.44 1045.71 21.00 o -1 3 2 53344.82 53998.70 547.39 o 1 3 2 7499.02 7623.87 86.81 o 3 3 2 56.19 71.01 11.94 o 5 3 2 29706.17 29900.67 313.10 o 7 3 2 7788.79 7887.28 103.34 o 9 3 2 2.21 -7.15 12.21 o 11 3 2 4563.42 4704.17 150.63 o 13 3 2 2386.93 2428.33 71.07 o -14 4 2 466.20 481.98 71.31 o -12 4 2 559.76 546.61 33.49 o -10 4 2 7011.79 6937.16 117.41 o -8 4 2 517.92 600.72 28.40 o -6 4 2 5965.39 5992.51 89.37 o -4 4 2 54194.33 54421.83 648.21 o -2 4 2 1209.22 1242.34 25.99 o 0 4 2 2375.82 2451.54 39.34 o 2 4 2 36790.63 36767.79 380.21 o 4 4 2 20134.29 20391.96 218.97 o 6 4 2 494.58 494.42 23.34 o 8 4 2 5717.19 5880.64 84.49 o 10 4 2 1884.02 2050.08 53.63 o 12 4 2 153.61 170.29 27.17 o -13 5 2 4840.58 4971.77 130.66 o -11 5 2 292.23 289.88 27.20 o -9 5 2 699.41 787.32 34.71 o -7 5 2 17755.76 17764.66 254.20 o -5 5 2 2688.28 2662.08 51.18 o -3 5 2 1076.52 1069.30 29.67 o -1 5 2 29240.11 29324.52 358.08 o 1 5 2 4397.97 4388.54 63.37 o 3 5 2 122.29 165.05 17.22 o 5 5 2 18105.59 18279.83 234.15 o 7 5 2 5147.76 5318.82 78.55 o 9 5 2 8.12 16.00 23.55 o 11 5 2 2983.74 3061.08 95.76 o -12 6 2 1333.09 1324.03 63.08 o -10 6 2 11482.96 11903.34 188.96 o -8 6 2 561.08 566.96 29.96 o -6 6 2 19.56 34.10 12.51 o -4 6 2 15655.28 15420.16 203.28 o -2 6 2 7044.70 6901.48 102.02 o 0 6 2 2231.50 2148.74 51.41 o 2 6 2 15650.07 15492.85 205.23 o 4 6 2 1638.46 1622.84 39.80 o 6 6 2 9.66 2.76 13.43 o 8 6 2 8327.46 8405.63 157.05 o 10 6 2 3360.90 3521.59 179.72 o -9 7 2 744.98 822.55 48.24 o -7 7 2 9472.91 9412.99 178.42 o -5 7 2 1323.05 1323.97 44.20 o -3 7 2 545.30 545.71 28.80 o -1 7 2 14537.02 13924.43 210.42 o 1 7 2 3098.42 3135.58 67.86 o 3 7 2 196.54 196.25 17.67 o 5 7 2 8424.20 8496.02 157.97 o 7 7 2 2759.40 2965.59 86.98 o 9 7 2 57.24 12.16 55.27 o -8 8 2 383.70 442.08 54.03 o -6 8 2 2163.54 2239.92 69.97 o -4 8 2 12316.57 12415.82 198.04 o -2 8 2 585.12 551.87 30.53 o 0 8 2 93.88 167.93 33.97 o 2 8 2 8809.34 8961.35 149.20 o 4 8 2 5379.83 5405.31 135.24 o 6 8 2 368.88 372.77 31.06 o 8 8 2 1691.17 1742.00 93.00 o -5 9 2 960.76 922.44 42.15 o -3 9 2 576.38 581.59 33.84 o -1 9 2 5847.52 5977.91 114.49 o 1 9 2 1309.85 1430.36 55.32 o 3 9 2 210.35 268.11 29.20 o 5 9 2 3926.93 3874.40 113.15 o -2 10 2 1686.34 1651.90 112.94 o 0 10 2 862.03 1086.03 98.10 o -14 0 3 1683.61 1715.00 78.14 o -12 0 3 14422.16 13456.79 315.16 o -10 0 3 92.11 142.51 24.35 o -8 0 3 449.72 523.15 31.24 o -6 0 3 39902.53 40111.04 583.08 o -4 0 3 20461.58 20268.43 300.77 o -2 0 3 814.01 712.35 38.21 o 0 0 3 28539.00 28613.48 597.63 o 2 0 3 5758.62 5900.37 115.72 o 4 0 3 156.24 142.02 16.81 o 6 0 3 25046.05 24520.47 421.82 o 8 0 3 8322.38 8332.36 210.80 o 10 0 3 79.19 102.89 30.62 o 12 0 3 1654.15 1826.34 86.40 o -15 1 3 4130.64 4372.04 188.89 o -13 1 3 276.37 293.16 24.97 o -11 1 3 488.38 453.65 26.64 o -9 1 3 20508.76 20276.70 234.25 o -7 1 3 3186.27 3185.78 48.68 o -5 1 3 459.36 414.64 12.51 o -3 1 3 45555.32 45833.13 467.05 o -1 1 3 8767.83 8803.03 96.99 o 1 1 3 1.74 37.12 11.22 o 3 1 3 34911.54 34468.71 355.95 o 5 1 3 11602.43 11357.28 147.61 o 7 1 3 29.44 31.97 21.71 o 9 1 3 6113.27 6065.56 119.24 o 11 1 3 4071.19 3998.42 94.02 o 13 1 3 73.70 92.62 29.91 o -14 2 3 95.46 96.25 26.50 o -12 2 3 5934.93 6086.01 118.30 o -10 2 3 1535.68 1540.86 39.76 o -8 2 3 3921.90 3985.56 59.57 o -6 2 3 37409.36 37352.43 412.34 o -4 2 3 659.11 750.71 32.71 o -2 2 3 1758.89 1904.43 28.71 o 0 2 3 54067.33 54405.78 552.76 o 2 2 3 28229.53 27874.36 311.71 o 4 2 3 1.32 22.34 9.55 o 6 2 3 6678.11 6919.80 102.76 o 8 2 3 4515.01 4501.71 94.92 o 10 2 3 420.55 441.23 32.48 o 12 2 3 3350.72 3300.47 90.29 o -13 3 3 239.87 220.34 25.28 o -11 3 3 362.34 405.00 24.78 o -9 3 3 16043.37 15927.85 230.04 o -7 3 3 2958.01 3009.77 49.27 o -5 3 3 535.96 568.81 24.97 o -3 3 3 33100.74 32332.09 357.37 o -1 3 3 6467.16 6527.25 76.96 o 1 3 3 19.96 19.74 7.37 o 3 3 3 26811.92 26918.17 283.29 o 5 3 3 9180.71 9209.11 126.85 o 7 3 3 10.70 -2.22 12.14 o 9 3 3 4864.44 4993.46 126.33 o 11 3 3 3346.94 3494.47 120.30 o 13 3 3 80.54 147.83 57.54 o -12 4 3 9308.21 9145.10 171.07 o -10 4 3 123.11 106.42 17.87 o -8 4 3 159.83 164.80 24.25 o -6 4 3 23146.76 22783.00 286.95 o -4 4 3 12086.63 11849.46 158.05 o -2 4 3 823.51 864.99 42.68 o 0 4 3 16581.04 16554.74 194.32 o 2 4 3 3552.67 3613.38 51.25 o 4 4 3 189.37 186.69 15.55 o 6 4 3 15543.53 15928.06 207.67 o 8 4 3 5476.98 5811.34 116.07 o 10 4 3 18.48 30.08 19.91 o 12 4 3 1127.84 1159.86 84.62 o -13 5 3 246.69 203.44 54.73 o -11 5 3 486.99 446.21 45.07 o -9 5 3 10305.25 10369.24 165.94 o -7 5 3 1626.78 1638.24 41.36 o -5 5 3 336.22 381.44 20.42 o -3 5 3 20849.84 20282.61 238.92 o -1 5 3 5076.12 5060.15 79.38 o 1 5 3 57.92 78.31 15.89 o 3 5 3 14867.17 14916.36 195.94 o 5 5 3 5757.29 5706.48 98.78 o 7 5 3 18.68 11.25 18.29 o 9 5 3 3347.46 3462.98 108.17 o 11 5 3 2181.46 2323.65 151.49 o -10 6 3 941.24 951.62 40.35 o -8 6 3 2103.35 2113.76 56.52 o -6 6 3 13639.28 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