#------------------------------------------------------------------------------ #$Date: 2024-10-29 04:45:24 +0200 (Tue, 29 Oct 2024) $ #$Revision: 295659 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312669.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_2312669 _cell_angle_alpha 90.000 _cell_angle_beta 90.336 _cell_angle_gamma 90.000 _cell_length_a 13.7578 _cell_length_b 12.5548 _cell_length_c 32.8512 _exptl_crystal_F_000 2260.00 _reflns_d_resolution_high 0.7487 _cod_data_source_file ux30101-Ce_180Ksup2.hkl _cod_data_source_block 1-Ce_180K _shelx_title ' JRT36B_211025_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.07 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 3293.06 3608.24 52.34 o 6 0 0 20.45 47.79 10.14 o 8 0 0 3087.62 2826.66 52.10 o 10 0 0 806.25 799.11 21.95 o 12 0 0 2166.54 2199.89 39.12 o 14 0 0 138.92 133.85 12.48 o 16 0 0 58.51 31.75 9.81 o 18 0 0 535.74 472.95 23.70 o 2 1 0 2211.40 2097.85 18.70 o 3 1 0 4473.04 3585.39 40.42 o 4 1 0 20137.59 21989.13 359.61 o 5 1 0 41281.97 39961.81 624.24 o 6 1 0 3303.13 4050.83 63.76 o 7 1 0 24921.43 24727.01 245.95 o 8 1 0 2502.69 2706.17 33.06 o 9 1 0 2328.55 2207.41 28.97 o 10 1 0 395.92 364.41 12.34 o 11 1 0 24.95 13.01 4.45 o 12 1 0 383.35 357.39 11.89 o 13 1 0 4559.03 4505.55 52.92 o 14 1 0 122.83 128.31 7.60 o 15 1 0 1810.17 1786.28 29.31 o 16 1 0 2.60 -1.83 5.46 o 17 1 0 853.35 793.79 18.45 o 18 1 0 4.51 -7.26 7.26 o 0 2 0 63960.34 64254.69 2024.99 o 1 2 0 9223.66 7860.55 79.57 o 2 2 0 37315.95 42272.69 792.12 o 3 2 0 9514.19 8718.33 89.20 o 4 2 0 10563.04 9252.45 78.08 o 5 2 0 2626.71 2695.91 34.42 o 6 2 0 16.83 24.55 3.47 o 7 2 0 391.77 465.19 9.64 o 8 2 0 8581.46 8542.86 90.49 o 9 2 0 686.06 787.91 21.69 o 10 2 0 7570.41 7372.37 77.49 o 11 2 0 25.05 40.83 7.46 o 12 2 0 3452.21 3516.89 43.00 o 13 2 0 72.02 62.10 5.73 o 14 2 0 107.03 135.15 7.93 o 15 2 0 9.14 -3.71 3.71 o 16 2 0 6.64 -2.22 4.47 o 17 2 0 6.13 -6.20 6.20 o 18 2 0 554.14 465.69 17.62 o 2 3 0 2770.47 2680.67 24.56 o 3 3 0 4014.05 3947.11 42.80 o 4 3 0 2371.23 2551.55 23.08 o 5 3 0 33226.43 33122.51 664.55 o 6 3 0 1258.15 1260.41 37.22 o 7 3 0 20092.04 20819.56 223.04 o 8 3 0 579.81 747.39 21.01 o 9 3 0 584.32 485.25 13.32 o 10 3 0 60.45 80.72 6.42 o 11 3 0 918.44 995.53 22.68 o 12 3 0 71.44 79.68 7.16 o 13 3 0 1864.15 1850.26 32.90 o 14 3 0 1.03 -0.92 4.73 o 15 3 0 1430.43 1326.05 23.16 o 16 3 0 125.79 128.37 8.04 o 17 3 0 1165.47 1183.28 22.08 o 18 3 0 0.32 -5.13 5.13 o 0 4 0 68079.56 77019.66 2550.88 o 1 4 0 4195.20 4237.70 39.04 o 2 4 0 16903.82 15271.51 123.68 o 3 4 0 893.12 1154.28 25.11 o 4 4 0 12181.87 11503.54 91.37 o 5 4 0 643.58 645.95 14.56 o 6 4 0 1532.80 1422.56 19.21 o 7 4 0 52.23 31.82 3.33 o 8 4 0 8915.36 8816.08 86.20 o 9 4 0 7.10 18.27 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6274.46 62.26 o 9 6 0 1578.61 1521.39 18.56 o 10 6 0 6912.76 7061.60 73.32 o 11 6 0 641.95 770.95 16.92 o 12 6 0 1522.19 1463.54 25.76 o 13 6 0 16.79 15.91 6.46 o 14 6 0 168.13 156.49 9.80 o 15 6 0 0.62 -4.66 4.66 o 16 6 0 78.05 56.89 7.68 o 17 6 0 57.15 10.88 7.38 o 1 7 0 1533.11 1556.37 18.56 o 2 7 0 2153.32 2264.48 22.63 o 3 7 0 7156.67 7347.64 61.98 o 4 7 0 9388.83 10146.20 85.00 o 5 7 0 13555.60 13405.65 109.54 o 6 7 0 2434.47 2619.50 28.43 o 7 7 0 4051.07 4504.93 44.03 o 8 7 0 2052.40 2000.74 25.87 o 9 7 0 853.69 999.10 16.97 o 10 7 0 481.58 456.73 16.38 o 11 7 0 178.14 175.21 11.54 o 12 7 0 561.68 573.95 15.38 o 13 7 0 1911.53 1791.97 33.36 o 14 7 0 441.70 403.30 12.53 o 15 7 0 1168.80 1211.33 22.11 o 16 7 0 296.68 256.66 19.15 o 0 8 0 35920.86 35820.07 440.79 o 1 8 0 12825.93 13389.41 103.96 o 2 8 0 10951.96 10474.75 80.66 o 3 8 0 4464.71 4425.48 41.48 o 4 8 0 29.05 46.14 5.10 o 5 8 0 1853.29 2021.05 24.95 o 6 8 0 1482.79 1700.02 21.90 o 7 8 0 421.63 441.36 11.68 o 8 8 0 2467.12 2570.28 32.79 o 9 8 0 248.24 268.49 11.16 o 10 8 0 2512.99 2626.37 32.84 o 11 8 0 936.16 864.51 17.72 o 12 8 0 1920.82 1865.71 32.11 o 13 8 0 580.78 548.14 19.17 o 14 8 0 166.49 124.31 10.16 o 15 8 0 0.34 -7.36 7.36 o 16 8 0 0.59 -8.16 8.16 o 1 9 0 1401.23 1226.72 16.60 o 2 9 0 5716.15 5565.05 47.76 o 3 9 0 2219.44 2351.13 25.98 o 4 9 0 1810.81 1719.70 22.80 o 5 9 0 6677.05 6619.17 62.58 o 6 9 0 5253.82 5270.16 54.19 o 7 9 0 6506.11 6528.03 64.63 o 8 9 0 1011.30 1023.43 18.83 o 9 9 0 231.53 237.76 13.20 o 10 9 0 27.64 23.50 6.33 o 11 9 0 186.69 163.64 8.80 o 12 9 0 163.08 143.18 12.49 o 13 9 0 674.99 656.50 21.53 o 14 9 0 367.15 316.99 15.42 o 15 9 0 680.59 646.06 21.83 o 0 10 0 16913.86 16604.19 167.41 o 1 10 0 5308.61 5481.98 46.80 o 2 10 0 8322.08 7892.60 64.91 o 3 10 0 4897.46 4970.13 46.42 o 4 10 0 317.31 322.84 11.56 o 5 10 0 192.63 208.03 13.44 o 6 10 0 985.03 1082.02 21.61 o 7 10 0 27.71 33.67 5.67 o 8 10 0 1409.89 1330.74 21.39 o 9 10 0 646.71 612.50 16.39 o 10 10 0 1370.56 1572.02 34.54 o 11 10 0 1798.62 1829.92 32.58 o 12 10 0 881.60 866.60 26.34 o 13 10 0 380.02 332.94 17.26 o 14 10 0 133.83 145.05 14.53 o 1 11 0 589.75 645.40 13.24 o 2 11 0 3956.95 3817.95 37.11 o 3 11 0 5573.43 5850.73 59.43 o 4 11 0 7142.83 7041.81 71.28 o 5 11 0 4093.07 4312.90 48.59 o 6 11 0 3227.39 3237.21 44.71 o 7 11 0 1573.35 1606.18 25.26 o 8 11 0 911.79 922.42 20.53 o 9 11 0 75.89 63.34 8.48 o 10 11 0 1.37 -4.14 6.83 o 11 11 0 240.77 219.37 12.62 o 12 11 0 118.96 104.15 10.49 o 13 11 0 595.93 548.55 26.93 o 0 12 0 1843.01 1733.86 32.41 o 1 12 0 9788.54 9841.04 82.51 o 2 12 0 288.19 298.66 12.06 o 3 12 0 1047.39 1100.20 21.77 o 4 12 0 15.05 29.49 6.90 o 5 12 0 177.19 171.63 10.15 o 6 12 0 125.09 106.86 9.49 o 7 12 0 385.99 363.07 14.98 o 8 12 0 1046.78 1142.61 23.67 o 9 12 0 1479.56 1444.16 36.20 o 10 12 0 1167.79 1140.76 30.59 o 11 12 0 1204.34 1188.88 28.50 o 12 12 0 1066.63 1175.36 36.02 o 1 13 0 452.11 447.02 13.02 o 2 13 0 309.38 291.13 10.87 o 3 13 0 2025.64 2051.18 33.82 o 4 13 0 2558.91 2497.51 37.99 o 5 13 0 1035.30 1174.79 24.76 o 6 13 0 3258.76 3196.71 53.35 o 7 13 0 619.31 623.49 19.22 o 8 13 0 951.64 866.52 26.82 o 9 13 0 127.12 140.88 11.18 o 10 13 0 108.78 78.38 12.24 o 11 13 0 18.28 -10.13 10.13 o 0 14 0 320.62 385.07 27.61 o 1 14 0 2693.45 2658.66 38.06 o 2 14 0 931.83 1002.23 19.74 o 3 14 0 1719.94 1635.74 33.02 o 4 14 0 34.61 32.19 9.13 o 5 14 0 58.30 57.66 10.72 o 6 14 0 167.40 172.70 13.00 o 7 14 0 476.58 457.09 21.51 o 8 14 0 1090.10 1153.48 28.98 o 9 14 0 1843.12 1888.38 40.23 o 10 14 0 701.33 820.75 42.29 o 1 15 0 54.49 54.36 8.24 o 2 15 0 1181.94 1142.41 32.88 o 3 15 0 559.77 647.69 26.35 o 4 15 0 2304.66 2332.04 46.44 o 5 15 0 920.09 985.91 29.52 o 6 15 0 1595.30 1588.48 36.96 o 7 15 0 325.12 349.77 22.89 o 8 15 0 673.92 666.32 26.18 o 0 16 0 282.55 303.77 19.58 o 1 16 0 2724.40 2744.16 41.59 o 2 16 0 272.54 330.55 20.27 o 3 16 0 986.81 1034.83 32.77 o 4 16 0 8.13 6.06 10.77 o 5 16 0 4.78 -10.06 10.06 o -17 0 1 1093.95 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118699.98 3717.70 o -1 3 1 2.83 48.04 3.57 o 0 3 1 40.92 71.23 4.72 o 1 3 1 1322.02 1105.97 16.38 o 2 3 1 2258.17 2808.60 27.03 o 3 3 1 4695.39 4377.62 37.99 o 4 3 1 10727.35 10238.65 136.34 o 5 3 1 3338.53 3150.32 30.49 o 6 3 1 34937.20 36593.78 771.39 o 7 3 1 814.28 977.00 26.30 o 8 3 1 20388.76 19654.56 199.70 o 9 3 1 1116.96 1194.01 23.65 o 10 3 1 2477.77 2646.18 33.31 o 11 3 1 110.39 114.32 6.70 o 12 3 1 58.64 44.06 5.83 o 13 3 1 51.48 103.66 7.41 o 14 3 1 235.48 230.84 10.63 o 15 3 1 0.62 -4.36 4.36 o 16 3 1 1645.01 1654.80 26.74 o 17 3 1 146.70 152.66 8.97 o 18 3 1 904.23 801.93 23.40 o -17 4 1 1289.99 1280.48 25.03 o -16 4 1 165.94 124.20 8.86 o -15 4 1 966.73 967.25 20.66 o -14 4 1 0.47 -4.52 4.52 o -13 4 1 224.35 226.14 10.56 o -12 4 1 83.71 107.17 8.64 o -11 4 1 2685.27 2906.48 37.84 o -10 4 1 1052.10 1003.57 17.99 o -9 4 1 5304.08 5567.52 61.42 o -8 4 1 307.03 368.99 27.09 o -7 4 1 8190.06 8139.59 69.36 o -6 4 1 31.79 28.41 2.59 o -5 4 1 3061.61 2931.90 28.17 o -4 4 1 756.64 600.01 10.35 o -3 4 1 3131.58 2927.49 26.11 o -2 4 1 8363.74 8003.01 62.95 o -1 4 1 38105.73 39193.47 714.15 o 0 4 1 9440.23 9617.22 76.89 o 1 4 1 40493.91 38043.46 698.59 o 2 4 1 6117.71 6319.80 56.35 o 3 4 1 58163.94 59421.78 1014.19 o 4 4 1 1564.36 1732.50 31.47 o 5 4 1 22289.51 21104.87 176.86 o 6 4 1 24.29 61.80 3.77 o 7 4 1 2800.07 2900.30 31.59 o 8 4 1 895.38 860.63 14.53 o 9 4 1 2884.34 2945.26 33.66 o 10 4 1 51.64 66.71 5.35 o 11 4 1 9942.61 10076.12 105.43 o 12 4 1 1007.48 1070.39 20.41 o 13 4 1 2259.98 2305.87 33.63 o 14 4 1 104.44 108.31 8.05 o 15 4 1 401.69 460.34 16.56 o 16 4 1 0.44 -5.30 5.30 o 17 4 1 4.77 -5.23 6.37 o -17 5 1 2.85 -6.50 6.50 o -16 5 1 842.81 867.77 20.04 o -15 5 1 222.98 191.34 11.55 o -14 5 1 1511.39 1532.26 26.98 o -13 5 1 273.62 290.25 11.83 o -12 5 1 2204.28 2310.95 33.06 o -11 5 1 57.01 83.86 6.98 o -10 5 1 3461.23 3300.82 43.88 o -9 5 1 204.74 250.37 10.13 o -8 5 1 2.93 5.95 2.69 o -7 5 1 29.31 42.83 5.33 o -6 5 1 405.43 404.94 8.47 o -5 5 1 2996.96 2586.39 24.51 o -4 5 1 20324.68 19570.68 152.76 o -3 5 1 1388.30 1693.15 33.47 o -2 5 1 72784.72 71454.88 1667.72 o -1 5 1 4757.90 4690.71 42.72 o 0 5 1 3740.07 3854.41 43.89 o 1 5 1 233.98 322.01 10.40 o 2 5 1 328.32 239.47 8.01 o 3 5 1 539.52 582.16 9.91 o 4 5 1 8727.93 8951.09 73.72 o 5 5 1 13909.74 14410.60 107.79 o 6 5 1 13289.83 13025.25 112.96 o 7 5 1 3344.99 3268.54 32.10 o 8 5 1 5543.14 5607.59 50.97 o 9 5 1 1649.33 1651.99 23.56 o 10 5 1 2353.66 2350.20 35.94 o 11 5 1 929.43 1056.45 20.21 o 12 5 1 45.50 67.13 6.91 o 13 5 1 198.76 243.65 11.19 o 14 5 1 837.41 935.53 19.95 o 15 5 1 35.77 15.18 6.60 o 16 5 1 2137.97 2170.54 33.21 o 17 5 1 80.69 76.26 8.53 o -17 6 1 793.34 704.47 22.91 o -16 6 1 74.82 61.69 7.74 o -15 6 1 765.34 681.89 18.50 o -14 6 1 2.84 -5.23 5.23 o -13 6 1 24.40 18.19 6.35 o -12 6 1 73.78 59.23 6.62 o -11 6 1 1420.55 1404.54 24.11 o -10 6 1 1341.56 1351.01 23.03 o -9 6 1 5060.78 5137.36 52.00 o -8 6 1 1300.42 1293.03 19.05 o -7 6 1 4653.73 4585.77 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