#------------------------------------------------------------------------------ #$Date: 2016-09-10 04:39:37 +0300 (Sat, 10 Sep 2016) $ #$Revision: 186494 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/18/2241845.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_2241845 _cell_angle_alpha 69.500 _cell_angle_beta 83.593 _cell_angle_gamma 84.238 _cell_length_a 8.0933 _cell_length_b 10.3403 _cell_length_c 11.5679 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.8184 _cod_data_source_file pj2034IIsup3.hkl _cod_data_source_block II _shelx_title ' L3-FE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.52 _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 1518.69 1214.21 40.42 o 2 0 0 132.83 100.37 7.66 o 3 0 0 1419.72 1138.83 17.53 o 4 0 0 3004.66 3273.56 231.11 o 5 0 0 521.92 554.09 13.12 o 6 0 0 2.81 10.03 11.03 o 7 0 0 158.09 166.03 14.04 o 8 0 0 571.50 613.48 25.00 o 9 0 0 171.20 200.04 21.26 o -9 1 0 319.15 355.30 44.49 o -8 1 0 431.50 471.23 48.14 o -7 1 0 217.17 225.63 24.84 o -6 1 0 13.99 12.92 11.38 o -5 1 0 896.39 853.13 118.77 o -4 1 0 197.49 169.05 9.10 o -3 1 0 128.77 130.66 6.52 o -2 1 0 4474.64 4350.42 274.00 o -1 1 0 190.80 165.10 9.70 o 0 1 0 4394.58 3732.00 126.80 o 1 1 0 1594.63 1263.40 137.51 o 2 1 0 543.53 528.08 39.61 o 3 1 0 2444.73 2086.96 65.23 o 4 1 0 283.50 250.88 13.37 o 5 1 0 473.39 424.34 85.10 o 6 1 0 0.56 -0.70 8.81 o 7 1 0 543.59 639.78 16.75 o 8 1 0 9.73 13.40 15.36 o 9 1 0 84.16 82.70 17.05 o -9 2 0 198.95 191.99 20.73 o -8 2 0 7.76 1.82 13.02 o -7 2 0 160.12 182.57 14.47 o -6 2 0 6.94 8.28 11.44 o -5 2 0 110.90 117.49 10.30 o -4 2 0 804.80 721.89 72.54 o -3 2 0 1116.15 1148.14 104.49 o -2 2 0 4015.53 3817.81 82.24 o -1 2 0 34.01 27.30 9.24 o 0 2 0 965.10 906.34 18.94 o 3 2 0 4.18 2.18 6.19 o 4 2 0 3239.82 2942.32 202.86 o 5 2 0 1662.78 1775.31 118.34 o 6 2 0 87.98 86.18 11.31 o 7 2 0 82.77 81.26 11.78 o 8 2 0 56.41 66.91 15.53 o 9 2 0 1.16 -6.13 20.29 o -9 3 0 640.04 779.10 37.98 o -8 3 0 121.48 113.83 18.94 o -7 3 0 1635.78 1980.83 51.54 o -6 3 0 18.28 7.11 9.41 o -5 3 0 1523.42 1612.23 165.94 o -4 3 0 30.73 28.91 8.07 o -3 3 0 1436.38 1654.98 31.04 o -2 3 0 24.88 10.44 5.65 o -1 3 0 377.05 345.01 9.60 o 0 3 0 82.16 103.03 8.99 o 1 3 0 14286.10 16505.79 453.98 o 2 3 0 10160.39 10679.60 333.15 o 3 3 0 1444.28 1330.17 19.24 o 4 3 0 101.82 83.78 8.19 o 5 3 0 915.18 849.08 129.38 o 6 3 0 103.88 104.71 11.81 o 7 3 0 586.68 674.42 18.38 o 8 3 0 8.15 -6.54 14.66 o 9 3 0 56.78 67.17 23.99 o -8 4 0 81.01 78.59 21.60 o -7 4 0 48.05 50.66 13.24 o -6 4 0 247.30 260.10 17.84 o -5 4 0 1222.20 1080.22 63.06 o -4 4 0 827.88 890.06 105.93 o -3 4 0 5.35 8.63 6.38 o -2 4 0 926.81 934.53 22.18 o -1 4 0 99.94 96.06 10.33 o 0 4 0 31.59 22.03 5.71 o 1 4 0 35.93 45.43 5.94 o 2 4 0 4071.35 4280.43 122.32 o 3 4 0 4610.27 4716.28 426.49 o 4 4 0 64.05 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-10 1 89.35 79.75 28.77 o -4 -10 1 1.17 -1.46 25.49 o -3 -10 1 21.49 5.84 22.06 o -2 -10 1 812.40 825.92 63.09 o -1 -10 1 102.98 113.50 13.67 o 0 -10 1 316.54 334.83 16.06 o 1 -10 1 2.62 -9.16 13.58 o 2 -10 1 617.54 629.63 23.47 o 3 -10 1 101.08 106.39 20.63 o 4 -10 1 3.67 -22.50 39.07 o -6 -9 1 9.51 2.60 27.16 o -5 -9 1 53.61 25.35 17.98 o -4 -9 1 22.57 22.76 13.39 o -3 -9 1 115.04 122.48 19.25 o -2 -9 1 1299.46 1488.38 60.06 o -1 -9 1 0.16 1.12 10.28 o 0 -9 1 259.82 266.27 13.61 o 1 -9 1 963.61 962.17 70.27 o 2 -9 1 75.93 59.55 15.31 o 3 -9 1 544.79 501.44 30.16 o 4 -9 1 157.72 110.40 23.19 o 5 -9 1 387.64 387.50 28.85 o -7 -8 1 36.54 51.69 19.25 o -6 -8 1 421.92 423.34 18.60 o -5 -8 1 549.33 556.19 21.35 o -4 -8 1 1202.72 1272.45 24.44 o -3 -8 1 101.32 93.86 14.37 o -2 -8 1 36.04 42.95 11.52 o -1 -8 1 2.65 4.22 8.67 o 0 -8 1 397.71 425.02 12.40 o 1 -8 1 668.55 726.35 19.81 o 2 -8 1 121.45 125.06 14.34 o 3 -8 1 687.18 679.09 14.29 o 4 -8 1 6.14 29.62 18.62 o 5 -8 1 243.85 256.01 22.25 o 6 -8 1 1.92 7.54 39.05 o -8 -7 1 8.79 -2.36 28.57 o -7 -7 1 8.82 11.12 17.10 o -6 -7 1 48.77 39.49 14.74 o -5 -7 1 1037.15 1113.12 22.17 o -4 -7 1 438.09 437.42 22.40 o -3 -7 1 36.47 28.01 11.67 o -2 -7 1 99.18 113.90 12.09 o -1 -7 1 618.55 662.22 29.32 o 0 -7 1 2004.29 2242.75 48.35 o 1 -7 1 501.34 479.15 10.94 o 2 -7 1 26.12 28.57 8.28 o 3 -7 1 1892.08 2030.45 143.72 o 4 -7 1 121.85 97.47 16.16 o 5 -7 1 580.51 622.65 24.00 o 6 -7 1 20.06 28.28 21.22 o 7 -7 1 110.03 106.91 35.07 o -8 -6 1 41.65 37.97 25.21 o -7 -6 1 499.22 544.06 21.63 o -6 -6 1 316.36 366.44 14.42 o -5 -6 1 47.76 45.51 7.76 o -4 -6 1 687.07 645.41 25.92 o -3 -6 1 45.16 56.48 9.74 o -2 -6 1 1293.58 1467.90 41.21 o -1 -6 1 49.07 54.21 7.14 o 0 -6 1 701.54 741.95 67.52 o 1 -6 1 1019.92 1072.64 72.54 o 2 -6 1 126.68 141.99 8.89 o 3 -6 1 1073.51 1209.36 76.76 o 4 -6 1 30.73 28.23 13.99 o 5 -6 1 1323.59 1442.39 21.18 o 6 -6 1 40.21 50.48 18.68 o 7 -6 1 140.74 142.85 15.48 o -8 -5 1 42.61 47.97 21.53 o -7 -5 1 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17.39 6.99 o 4 0 1 416.65 368.04 11.96 o 5 0 1 1462.33 1621.69 55.33 o 6 0 1 597.95 679.93 39.45 o 7 0 1 3.94 2.70 13.05 o 8 0 1 924.05 1053.27 21.22 o 9 0 1 173.70 160.43 21.30 o -9 1 1 224.92 260.56 18.02 o -8 1 1 127.12 141.62 19.41 o -7 1 1 2.00 -7.83 13.57 o -6 1 1 1384.59 1190.35 219.68 o -5 1 1 86.54 92.41 10.00 o -4 1 1 1439.93 1454.09 19.92 o -3 1 1 2.48 3.11 5.46 o -2 1 1 5262.17 5197.06 80.89 o -1 1 1 2455.61 1506.47 28.44 o 0 1 1 1679.35 1314.77 37.90 o 1 1 1 3430.96 2472.49 218.90 o 2 1 1 109.30 99.92 7.97 o 3 1 1 165.03 122.54 6.42 o 4 1 1 37.54 34.76 6.46 o 5 1 1 2573.93 2952.14 87.96 o 6 1 1 772.62 775.43 141.32 o 7 1 1 287.00 249.44 30.64 o 8 1 1 225.69 283.10 16.57 o 9 1 1 0.78 -13.33 16.59 o -9 2 1 54.61 37.10 20.72 o -8 2 1 138.75 147.22 18.90 o -7 2 1 108.32 98.70 10.22 o -6 2 1 686.50 618.79 22.63 o -5 2 1 86.34 83.22 10.03 o -4 2 1 1399.35 1454.62 24.76 o -3 2 1 282.50 236.84 29.89 o -2 2 1 3001.67 2884.54 118.86 o -1 2 1 575.55 642.32 50.20 o 0 2 1 22.57 19.74 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682.01 748.27 21.98 o 0 4 1 1077.42 1211.88 17.55 o 1 4 1 288.28 238.53 8.39 o 2 4 1 2745.89 2983.41 75.12 o 3 4 1 2991.96 3261.04 64.25 o 4 4 1 9.38 8.55 6.51 o 5 4 1 347.39 349.59 18.91 o 6 4 1 792.00 820.67 42.19 o 7 4 1 357.54 339.41 15.51 o 8 4 1 55.00 59.08 18.32 o 9 4 1 93.81 81.02 17.66 o -8 5 1 342.01 359.74 34.04 o -7 5 1 65.62 47.96 13.16 o -6 5 1 363.91 320.33 15.33 o -5 5 1 673.23 594.42 12.63 o -4 5 1 353.01 316.25 39.32 o -3 5 1 1335.38 1374.51 200.13 o -2 5 1 48.45 47.79 6.84 o -1 5 1 29.48 37.45 8.15 o 0 5 1 1569.34 1736.13 116.69 o 1 5 1 5232.13 6139.96 85.51 o 2 5 1 9.63 11.87 6.19 o 3 5 1 1954.47 2333.95 45.34 o 4 5 1 499.31 535.75 36.89 o 5 5 1 35.94 31.81 9.30 o 6 5 1 12.99 4.07 10.92 o 7 5 1 2.72 11.14 12.97 o 8 5 1 366.39 438.85 21.09 o 9 5 1 135.17 139.68 26.92 o -8 6 1 80.39 64.83 23.20 o -7 6 1 105.31 92.87 15.51 o -6 6 1 66.22 60.58 13.54 o -5 6 1 155.55 158.18 14.21 o -4 6 1 1.57 6.53 9.45 o -3 6 1 1408.38 1663.62 36.84 o -2 6 1 55.00 62.04 8.23 o -1 6 1 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