#------------------------------------------------------------------------------ #$Date: 2024-10-29 04:45:24 +0200 (Tue, 29 Oct 2024) $ #$Revision: 295659 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312668.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_2312668 _cell_angle_alpha 90.000 _cell_angle_beta 90.041 _cell_angle_gamma 90.000 _cell_length_a 13.6042 _cell_length_b 12.5699 _cell_length_c 32.3345 _exptl_crystal_F_000 2260.00 _reflns_d_resolution_high 0.7490 _cod_data_source_file ux30101-Ce_100Ksup3.hkl _cod_data_source_block 1-Ce_100K _shelx_title ' JRT90_220531_mono_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 427.76 _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 2 0 0 46887.28 45191.82 616.61 o 4 0 0 11075.18 11343.06 257.96 o 6 0 0 1195.36 1576.43 59.54 o 8 0 0 2817.42 2464.23 82.82 o 10 0 0 166.29 196.22 35.36 o 12 0 0 4367.61 4416.42 204.67 o 14 0 0 654.88 603.43 69.81 o 16 0 0 84.14 98.01 52.77 o 18 0 0 940.28 740.92 107.92 o 1 1 0 5206.09 4663.50 59.58 o 2 1 0 1793.86 1800.91 28.56 o 3 1 0 4053.00 3817.42 47.80 o 4 1 0 28191.75 31453.40 341.85 o 5 1 0 38673.11 39663.93 385.45 o 6 1 0 5027.86 9566.48 146.23 o 7 1 0 31388.35 30856.43 320.19 o 8 1 0 3474.20 5285.99 93.91 o 9 1 0 7973.93 7849.81 106.95 o 10 1 0 56.97 635.96 56.43 o 11 1 0 382.22 489.13 36.93 o 12 1 0 1054.29 1003.84 60.68 o 13 1 0 5276.05 5268.30 116.48 o 14 1 0 718.61 694.94 61.26 o 15 1 0 2676.95 3070.79 122.26 o 16 1 0 20.93 160.30 42.16 o 17 1 0 2581.10 2693.06 117.89 o 18 1 0 64.35 29.33 77.80 o 0 2 0 59379.09 63752.18 655.41 o 1 2 0 10512.19 11018.81 105.80 o 2 2 0 49805.86 50712.43 402.01 o 3 2 0 19672.59 20318.10 181.20 o 4 2 0 11967.23 11541.56 115.47 o 5 2 0 6510.75 9103.25 133.09 o 6 2 0 1726.96 2102.96 48.25 o 7 2 0 431.24 632.09 28.47 o 8 2 0 6294.88 6573.50 95.62 o 9 2 0 725.95 1229.43 48.56 o 10 2 0 10468.25 10030.21 166.99 o 11 2 0 16.51 501.56 44.37 o 12 2 0 6502.40 6085.85 140.43 o 13 2 0 108.84 292.68 40.83 o 14 2 0 880.05 1094.77 80.03 o 15 2 0 26.81 160.28 38.99 o 16 2 0 343.48 332.43 53.01 o 17 2 0 27.83 50.84 47.90 o 18 2 0 303.36 175.70 61.55 o 1 3 0 109372.80 114991.81 896.16 o 2 3 0 1188.82 2374.23 40.43 o 3 3 0 1677.01 1672.37 32.60 o 4 3 0 4579.92 5249.82 71.03 o 5 3 0 39921.29 39991.82 350.35 o 6 3 0 2470.92 5106.88 78.08 o 7 3 0 31622.40 32052.64 296.99 o 8 3 0 1637.19 3710.27 80.18 o 9 3 0 1388.09 1883.73 72.03 o 10 3 0 131.13 476.45 39.38 o 11 3 0 255.81 599.13 40.81 o 12 3 0 184.03 306.03 35.10 o 13 3 0 1626.53 1792.26 72.81 o 14 3 0 10.97 7.34 35.14 o 15 3 0 1779.89 1732.08 94.09 o 16 3 0 299.44 324.96 56.62 o 17 3 0 4151.89 4543.55 174.35 o 0 4 0 75377.51 84066.02 842.56 o 1 4 0 8152.92 10515.89 93.28 o 2 4 0 18980.58 18846.44 157.70 o 3 4 0 3138.22 5889.03 134.73 o 4 4 0 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121.64 o 3 8 0 10660.16 11612.33 138.13 o 4 8 0 128.77 441.60 27.74 o 5 8 0 4428.64 5112.44 87.46 o 6 8 0 1064.63 1331.41 55.50 o 7 8 0 1320.76 1555.28 62.47 o 8 8 0 406.37 629.94 48.92 o 9 8 0 116.41 227.11 43.97 o 10 8 0 2587.26 2308.91 98.97 o 11 8 0 1862.70 1800.33 85.96 o 12 8 0 4089.99 4677.55 165.83 o 13 8 0 1746.25 1669.31 121.92 o 14 8 0 694.51 749.02 85.56 o 15 8 0 200.70 191.47 63.33 o 1 9 0 2040.31 2429.18 54.42 o 2 9 0 9868.31 9675.19 127.06 o 3 9 0 1958.60 2085.14 61.11 o 4 9 0 2553.70 3160.53 78.22 o 5 9 0 6545.94 7776.14 137.78 o 6 9 0 11201.35 12841.74 179.12 o 7 9 0 9986.36 11560.27 207.27 o 8 9 0 3303.12 3851.27 101.93 o 9 9 0 108.72 422.01 44.68 o 10 9 0 79.61 30.15 29.86 o 11 9 0 49.86 108.38 48.16 o 12 9 0 89.79 213.98 53.44 o 13 9 0 671.62 655.33 84.75 o 14 9 0 728.56 528.20 74.39 o 15 9 0 763.11 658.60 85.10 o 0 10 0 18931.61 19773.30 279.17 o 1 10 0 6216.77 6842.78 101.35 o 2 10 0 4708.92 6286.04 156.20 o 3 10 0 12444.25 12457.09 181.12 o 4 10 0 52.98 441.22 42.77 o 5 10 0 397.57 615.84 42.02 o 6 10 0 1.36 156.02 35.34 o 7 10 0 25.02 134.63 32.65 o 8 10 0 1884.77 1937.08 81.50 o 9 10 0 1731.37 1745.68 86.32 o 10 10 0 1718.21 2015.03 109.54 o 11 10 0 5628.69 5652.85 129.30 o 12 10 0 2686.93 2622.14 160.55 o 13 10 0 1150.22 1180.73 101.76 o 14 10 0 439.53 262.45 74.39 o 1 11 0 1231.76 1308.10 50.98 o 2 11 0 6079.94 6108.93 111.41 o 3 11 0 3850.88 5330.91 122.00 o 4 11 0 16030.32 16030.60 266.18 o 5 11 0 4645.16 5622.11 146.83 o 6 11 0 7331.57 8006.86 176.35 o 7 11 0 2167.03 2520.97 121.05 o 8 11 0 3112.73 3284.31 129.37 o 9 11 0 180.05 547.34 54.96 o 10 11 0 288.55 391.22 51.97 o 11 11 0 272.24 271.43 44.03 o 12 11 0 5.75 10.17 53.56 o 13 11 0 559.28 478.89 71.35 o 0 12 0 1620.69 2518.33 237.83 o 1 12 0 19325.86 18923.78 230.91 o 2 12 0 32.73 283.54 32.91 o 3 12 0 3672.95 4189.46 107.41 o 4 12 0 78.65 300.61 40.20 o 5 12 0 746.19 633.16 55.98 o 6 12 0 9.96 128.30 36.55 o 7 12 0 63.16 36.88 40.09 o 8 12 0 1580.16 1808.45 101.73 o 9 12 0 2804.02 2611.00 106.29 o 10 12 0 1528.60 1342.89 84.33 o 11 12 0 3237.66 3281.87 133.37 o 12 12 0 2987.29 3069.16 152.30 o 1 13 0 800.73 713.32 49.04 o 2 13 0 171.75 262.61 40.76 o 3 13 0 1503.03 1639.06 76.17 o 4 13 0 7593.30 7937.81 178.89 o 5 13 0 546.24 958.00 66.85 o 6 13 0 7955.53 8155.50 190.34 o 7 13 0 556.57 876.95 79.75 o 8 13 0 1981.43 2037.07 124.61 o 9 13 0 117.27 397.77 61.02 o 10 13 0 954.75 749.50 75.70 o 11 13 0 13.82 -63.61 63.61 o 0 14 0 15.01 289.44 71.54 o 1 14 0 7575.92 8175.07 180.38 o 2 14 0 214.43 524.05 53.20 o 3 14 0 4963.95 4449.86 132.14 o 4 14 0 36.69 279.10 48.68 o 5 14 0 324.19 314.99 48.22 o 6 14 0 314.40 353.67 54.31 o 7 14 0 720.90 700.42 70.44 o 8 14 0 1435.67 1400.79 109.61 o 9 14 0 6246.00 6506.47 201.48 o 10 14 0 1299.45 1400.42 177.09 o 1 15 0 72.73 70.77 39.60 o 2 15 0 1877.71 1291.99 90.05 o 3 15 0 65.43 262.97 53.69 o 4 15 0 4888.55 4581.24 175.99 o 5 15 0 39.36 551.12 73.34 o 6 15 0 3062.75 2964.59 125.36 o 7 15 0 241.91 496.70 64.10 o 8 15 0 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