#------------------------------------------------------------------------------ #$Date: 2018-05-01 18:46:38 +0300 (Tue, 01 May 2018) $ #$Revision: 207602 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/11/2021117.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_2021117 _cell_angle_alpha 64.890 _cell_angle_beta 70.510 _cell_angle_gamma 69.940 _cell_length_a 7.3460 _cell_length_b 9.1480 _cell_length_c 9.6620 _exptl_crystal_F_000 717.00 _reflns_d_resolution_high 0.6599 _cod_data_source_file pj2051TlFeHAsO42sup2.hkl _cod_data_source_block TlFeHAsO42 _shelx_title ' tlfehas in P-1 = alpha-TlFe(HAsO4)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.49 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 5224.45 4605.53 239.46 o 2 0 0 25749.06 24733.15 253.08 o 3 0 0 854.93 897.33 15.61 o 4 0 0 723.31 715.31 24.81 o 5 0 0 27.72 34.38 12.81 o 6 0 0 3982.66 3891.16 156.62 o 7 0 0 1212.00 1214.37 37.98 o 8 0 0 699.74 610.56 32.56 o 9 0 0 783.43 837.13 58.73 o 10 0 0 452.09 538.61 57.42 o -9 1 0 2731.68 3089.24 116.73 o -8 1 0 25.05 38.93 19.89 o -7 1 0 2468.67 2432.86 83.16 o -6 1 0 1137.54 1127.06 33.55 o -5 1 0 217.99 226.30 17.94 o -4 1 0 7851.01 7987.18 264.22 o -3 1 0 296.83 300.26 10.26 o -2 1 0 33125.94 32318.12 508.61 o -1 1 0 23430.13 24156.11 276.62 o 0 1 0 1415.01 1270.50 34.46 o 1 1 0 143.25 157.48 2.85 o 2 1 0 25249.49 24351.00 235.59 o 3 1 0 64.83 99.59 5.98 o 4 1 0 17204.80 16774.42 171.84 o 5 1 0 2706.00 2636.79 34.99 o 6 1 0 2643.86 2542.82 43.70 o 7 1 0 288.42 278.36 14.52 o 8 1 0 1066.92 1022.83 37.81 o 9 1 0 376.17 352.37 35.88 o 10 1 0 995.01 990.76 61.12 o -9 2 0 63.84 6.13 32.53 o -8 2 0 81.96 49.07 21.45 o -7 2 0 4872.04 5086.90 137.69 o -6 2 0 0.57 25.79 16.03 o -5 2 0 405.16 354.39 19.13 o -4 2 0 5499.15 5565.96 186.95 o -3 2 0 10229.90 10457.19 129.49 o -2 2 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970.35 985.06 27.04 o 5 7 0 134.23 120.54 15.56 o 6 7 0 36.96 92.67 50.37 o 7 7 0 1756.81 1702.66 56.56 o 8 7 0 1142.42 1146.87 51.62 o 9 7 0 26.81 32.47 33.09 o -6 8 0 582.55 512.40 66.68 o -5 8 0 420.78 391.67 50.35 o -4 8 0 20.15 105.81 32.00 o -3 8 0 1595.43 1575.15 97.57 o -2 8 0 920.67 916.67 33.86 o -1 8 0 52.59 60.61 20.49 o 0 8 0 439.41 403.08 34.18 o 1 8 0 16194.97 16414.74 340.29 o 2 8 0 1156.02 1139.04 32.05 o 3 8 0 75.59 85.31 13.18 o 4 8 0 381.95 394.68 20.43 o 5 8 0 1195.91 1157.33 43.10 o 6 8 0 1043.77 1039.84 38.90 o 7 8 0 4229.23 4453.28 129.30 o 8 8 0 256.61 235.30 38.65 o 9 8 0 2193.54 2340.67 102.32 o -5 9 0 2611.44 2556.03 123.94 o -4 9 0 948.59 785.31 59.76 o -3 9 0 417.58 414.62 47.92 o -2 9 0 7596.77 8197.67 207.08 o -1 9 0 849.72 809.04 39.58 o 0 9 0 89.11 89.00 60.62 o 1 9 0 1195.59 1164.10 47.90 o 2 9 0 1178.17 1172.12 65.01 o 3 9 0 11116.30 11314.63 189.33 o 4 9 0 13.92 41.68 41.83 o 5 9 0 10810.12 11124.46 228.93 o 6 9 0 228.16 230.27 48.68 o 7 9 0 10.99 24.84 33.05 o 8 9 0 374.33 387.47 51.71 o -4 10 0 1151.36 1121.48 75.24 o -3 10 0 544.50 523.75 46.51 o -2 10 0 23.86 -7.40 53.79 o -1 10 0 1575.73 1716.68 60.03 o 0 10 0 1154.73 1141.62 49.26 o 1 10 0 1520.22 1549.91 53.87 o 2 10 0 111.60 146.89 29.88 o 3 10 0 396.29 407.99 26.25 o 4 10 0 684.88 636.31 36.49 o 5 10 0 125.84 96.42 24.21 o 6 10 0 687.55 698.26 96.56 o 7 10 0 242.46 184.13 34.96 o 8 10 0 1481.32 1403.64 81.65 o -2 11 0 772.75 781.54 56.80 o -1 11 0 407.06 383.66 44.42 o 0 11 0 2096.30 2054.97 76.09 o 1 11 0 3496.40 3605.47 101.42 o 2 11 0 1076.27 1045.46 48.07 o 3 11 0 4458.03 4597.84 118.03 o 4 11 0 266.30 183.56 30.36 o 5 11 0 854.99 735.19 45.51 o 6 11 0 256.85 234.63 41.81 o 7 11 0 1100.44 1186.58 76.95 o 0 12 0 48.33 32.70 91.35 o 1 12 0 277.65 257.33 72.59 o 2 12 0 9.06 -5.52 30.77 o 3 12 0 196.49 170.53 29.90 o 4 12 0 940.95 842.29 50.86 o 5 12 0 248.34 254.93 36.47 o -3 -12 1 31.70 14.92 49.52 o -2 -12 1 408.04 421.63 113.61 o -1 -12 1 2485.95 2529.02 95.46 o -6 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163.97 o 1 -3 1 3033.73 2987.78 31.92 o 2 -3 1 2403.81 2525.53 31.56 o 3 -3 1 407.28 434.13 12.65 o 4 -3 1 17675.56 17384.53 241.60 o 5 -3 1 1147.84 1053.79 26.29 o 6 -3 1 592.75 554.28 22.33 o 7 -3 1 254.24 163.65 21.35 o 8 -3 1 3213.46 3428.99 99.54 o 9 -3 1 1.72 -8.18 34.76 o -10 -2 1 2070.22 2335.59 93.80 o -9 -2 1 3.78 -17.54 25.83 o -8 -2 1 1.45 -7.08 27.32 o -7 -2 1 6463.29 6508.67 117.70 o -6 -2 1 1042.68 1003.32 65.02 o -5 -2 1 1472.64 1408.53 40.26 o -4 -2 1 672.08 736.88 23.95 o -3 -2 1 11981.75 12246.90 196.15 o -2 -2 1 13461.21 13070.34 125.75 o -1 -2 1 126483.64 134503.84 1255.79 o 0 -2 1 330.03 345.03 11.12 o 1 -2 1 42776.87 42596.55 374.51 o 2 -2 1 10124.51 10976.88 123.61 o 3 -2 1 274.70 290.93 17.09 o 4 -2 1 2587.85 2550.46 79.05 o 5 -2 1 229.46 259.03 15.70 o 6 -2 1 8671.83 8604.70 157.08 o 7 -2 1 342.92 362.52 26.13 o 8 -2 1 685.64 642.91 43.28 o 9 -2 1 690.77 711.83 70.93 o -10 -1 1 2216.84 2597.57 97.93 o -9 -1 1 88.79 24.14 25.83 o -8 -1 1 3731.81 3835.74 108.79 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6 14 291.60 368.49 63.20 o 2 6 14 301.16 237.29 44.75 o 3 6 14 4.29 -1.81 37.49 o 4 6 14 2.02 -8.74 82.81 o 5 6 14 969.58 897.58 123.10 o 6 6 14 2341.50 2206.36 141.67 o 2 7 14 65.05 21.38 36.68 o 3 7 14 241.15 209.06 43.94 o 4 7 14 2588.60 2769.34 123.00 o 5 7 14 293.40 326.25 85.40 o 6 7 14 91.83 136.14 99.90 o 2 8 14 1073.79 1103.04 103.51 o 3 8 14 184.25 35.46 163.95 o 4 8 14 804.19 795.93 59.60 o 5 8 14 767.05 868.26 65.80 o 6 8 14 111.49 138.57 57.27 o 4 9 14 473.47 357.08 59.80 o 5 9 14 437.22 319.39 58.60 o