#------------------------------------------------------------------------------ #$Date: 2018-06-26 18:29:20 +0300 (Tue, 26 Jun 2018) $ #$Revision: 208648 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/82/2108258.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_2108258 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.2415 _cell_length_b 13.2415 _cell_length_c 14.9977 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.7487 _cod_data_source_file lo5021IIsup3.hkl _cod_data_source_block II _shelx_title ' Fe_26_2 in P-421c #114' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.88 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+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 0 2 0 2828.84 2681.37 78.14 o 1 2 0 12.93 3.00 3.11 o 2 2 0 51999.00 54324.35 856.84 o 1 3 0 7615.14 7107.47 111.27 o 2 3 0 89816.08 91643.38 1019.49 o 0 4 0 271.52 196.60 21.29 o 1 4 0 20.56 58.68 8.72 o 2 4 0 16340.07 16373.94 199.94 o 3 4 0 733.92 749.76 14.15 o 4 4 0 50188.62 51759.06 821.09 o 1 5 0 2234.64 1995.47 35.59 o 2 5 0 4352.04 4459.02 65.15 o 3 5 0 8641.38 9177.89 116.52 o 4 5 0 10841.72 11236.76 132.45 o 0 6 0 92.10 139.76 23.25 o 1 6 0 3805.30 3963.54 69.77 o 2 6 0 6214.23 6663.09 94.62 o 3 6 0 7818.35 7767.74 115.62 o 4 6 0 4915.33 4921.84 67.86 o 5 6 0 4019.99 4487.49 64.29 o 6 6 0 1571.76 1615.58 43.21 o 1 7 0 1329.75 1284.53 30.58 o 2 7 0 216.53 213.16 11.14 o 3 7 0 8515.02 8496.49 120.79 o 4 7 0 5098.01 5074.78 76.80 o 5 7 0 1027.32 962.47 26.31 o 6 7 0 4277.01 4348.30 61.54 o 7 7 0 550.71 594.09 30.87 o 0 8 0 1435.94 1620.27 74.55 o 1 8 0 1971.25 1946.04 41.35 o 2 8 0 60.03 78.23 6.53 o 3 8 0 868.40 895.29 24.35 o 4 8 0 2886.01 3272.23 55.14 o 5 8 0 5254.65 5217.17 90.77 o 6 8 0 2089.20 2105.71 46.93 o 7 8 0 47.87 40.02 12.73 o 8 8 0 123.09 100.05 18.34 o 1 9 0 2071.64 2120.91 50.24 o 2 9 0 961.43 895.97 28.80 o 3 9 0 1385.55 1332.37 38.00 o 4 9 0 1657.64 1784.93 41.63 o 5 9 0 130.52 147.33 14.68 o 6 9 0 4498.31 4509.59 88.09 o 7 9 0 699.03 739.75 34.89 o 8 9 0 6.71 7.65 11.53 o 9 9 0 44.91 28.29 24.64 o 0 10 0 29.54 30.06 43.83 o 1 10 0 4195.18 4230.23 96.78 o 2 10 0 326.38 314.98 14.64 o 3 10 0 3963.30 4097.95 81.37 o 4 10 0 139.55 150.54 14.02 o 5 10 0 20.67 15.38 10.05 o 6 10 0 475.37 488.05 27.78 o 7 10 0 2376.50 2327.44 64.43 o 8 10 0 1345.11 1310.50 47.44 o 9 10 0 1345.41 1358.92 63.70 o 10 10 0 124.62 118.57 42.14 o 1 11 0 175.48 157.37 18.42 o 2 11 0 34.25 36.11 14.23 o 3 11 0 483.21 518.67 30.90 o 4 11 0 1215.51 1312.30 40.75 o 5 11 0 291.24 371.75 22.88 o 6 11 0 706.93 659.67 33.63 o 7 11 0 2397.14 2366.72 68.71 o 8 11 0 4092.95 4034.99 102.72 o 9 11 0 642.43 549.80 46.51 o 10 11 0 338.87 316.05 35.04 o 11 11 0 262.92 208.82 66.81 o 0 12 0 1121.58 1199.00 133.29 o 1 12 0 251.60 301.34 33.98 o 2 12 0 118.65 157.05 24.79 o 3 12 0 10.01 -11.65 13.29 o 4 12 0 1157.66 1118.47 49.22 o 5 12 0 2263.83 2303.02 67.08 o 6 12 0 272.77 291.18 23.37 o 7 12 0 237.80 227.91 24.31 o 8 12 0 4.98 1.67 14.79 o 9 12 0 1197.90 1036.63 77.46 o 10 12 0 2.85 5.35 18.54 o 11 12 0 392.17 379.06 44.85 o 12 12 0 68.23 33.66 30.40 o 1 13 0 32.08 44.74 25.98 o 2 13 0 175.24 240.23 30.37 o 3 13 0 566.64 662.49 44.28 o 4 13 0 76.99 58.38 33.97 o 5 13 0 172.30 162.20 43.45 o 6 13 0 523.24 543.49 40.25 o 7 13 0 1867.25 1910.84 72.88 o 8 13 0 656.95 594.48 48.32 o 9 13 0 839.13 796.62 66.67 o 10 13 0 881.74 1060.15 69.73 o 11 13 0 55.02 29.88 20.38 o 0 14 0 723.78 554.42 68.18 o 1 14 0 625.54 647.78 46.27 o 2 14 0 1392.68 1625.33 73.22 o 3 14 0 1260.52 1407.94 68.01 o 4 14 0 261.33 327.76 41.85 o 5 14 0 53.74 20.36 28.91 o 6 14 0 563.76 623.97 52.43 o 7 14 0 128.21 133.92 32.45 o 8 14 0 9.08 35.10 27.75 o 9 14 0 4.66 17.64 20.24 o 10 14 0 27.99 -0.88 19.98 o 1 15 0 50.76 56.00 26.76 o 2 15 0 37.85 37.17 30.81 o 3 15 0 13.32 -23.92 24.76 o 4 15 0 56.74 3.65 30.50 o 5 15 0 544.85 521.31 54.95 o 6 15 0 2.60 -1.15 30.25 o 7 15 0 34.03 48.33 34.82 o 8 15 0 878.55 805.52 74.11 o 9 15 0 194.10 84.35 31.69 o 0 16 0 3011.14 3263.18 247.46 o 1 16 0 115.80 167.02 35.61 o 2 16 0 10.32 0.14 29.85 o 3 16 0 80.18 64.02 36.53 o 4 16 0 842.15 933.02 82.92 o 5 16 0 6.50 58.40 44.45 o 6 16 0 2.43 32.88 38.82 o 7 16 0 2.29 27.65 38.89 o 1 17 0 0.32 -2.49 27.71 o 2 17 0 113.38 95.06 38.89 o 3 17 0 536.50 363.79 59.92 o 4 17 0 9.76 -30.97 30.97 o 0 1 1 47191.55 46214.36 472.99 o -1 2 1 11034.72 11261.57 124.20 o 0 2 1 13315.13 13620.41 158.72 o 1 2 1 11009.57 11360.27 132.81 o -2 3 1 19333.79 19917.86 206.53 o -1 3 1 11581.21 11830.93 141.60 o 0 3 1 12187.03 12542.79 173.44 o 1 3 1 11936.26 12163.08 144.76 o 2 3 1 19591.33 20039.13 251.28 o -3 4 1 4460.84 4295.84 49.57 o -2 4 1 4683.79 4436.84 60.25 o -1 4 1 1219.27 1183.63 23.49 o 0 4 1 2055.75 2194.13 37.88 o 1 4 1 1222.56 1238.33 21.10 o 2 4 1 5435.88 5184.56 71.96 o 3 4 1 4577.41 4410.69 59.21 o -4 5 1 23482.92 24280.61 267.99 o -3 5 1 6483.53 6682.19 78.28 o -2 5 1 2630.05 2915.38 44.57 o -1 5 1 2681.00 2514.61 39.15 o 0 5 1 142.86 189.31 7.67 o 1 5 1 2507.81 2329.74 36.96 o 2 5 1 2832.00 3071.73 46.86 o 3 5 1 6322.29 6585.44 91.05 o 4 5 1 23244.36 24359.71 309.81 o -5 6 1 2664.16 2811.38 41.37 o -4 6 1 5067.61 5081.39 67.43 o -3 6 1 757.52 822.19 19.34 o -2 6 1 3797.91 4012.41 57.90 o -1 6 1 6336.57 6377.90 102.96 o 0 6 1 290.85 352.44 11.11 o 1 6 1 6624.09 6836.05 97.87 o 2 6 1 3851.21 3920.66 59.16 o 3 6 1 608.24 673.13 21.12 o 4 6 1 5070.67 4992.95 73.49 o 5 6 1 2912.98 3043.10 48.29 o -6 7 1 1671.04 1701.91 30.08 o -5 7 1 2794.42 2797.74 43.10 o -4 7 1 1723.61 1791.07 34.16 o -3 7 1 2245.43 2395.31 39.59 o -2 7 1 4152.37 3907.12 59.59 o -1 7 1 5060.04 4954.84 79.42 o 0 7 1 608.90 590.34 19.61 o 1 7 1 4844.55 4605.28 90.09 o 2 7 1 4032.86 3829.87 62.32 o 3 7 1 2221.06 2464.87 45.00 o 4 7 1 2017.09 2123.89 41.96 o 5 7 1 2793.88 2828.45 47.91 o 6 7 1 1776.88 1833.20 33.57 o -7 8 1 813.01 802.31 36.33 o -6 8 1 5125.36 5067.96 90.25 o -5 8 1 1546.26 1728.67 39.95 o -4 8 1 132.44 143.74 11.19 o -3 8 1 1089.73 1084.01 23.74 o -2 8 1 629.52 615.25 18.17 o -1 8 1 4459.70 4662.67 76.93 o 0 8 1 174.79 177.56 15.65 o 1 8 1 4196.29 4392.78 88.06 o 2 8 1 780.73 763.43 16.59 o 3 8 1 1016.18 1064.92 25.64 o 4 8 1 121.17 118.22 12.41 o 5 8 1 1481.16 1643.69 40.38 o 6 8 1 5153.30 5159.90 86.81 o 7 8 1 830.87 852.51 34.82 o -8 9 1 684.18 738.88 35.93 o -7 9 1 311.40 347.95 22.89 o -6 9 1 534.50 564.34 28.25 o -5 9 1 1081.57 1158.54 36.09 o -4 9 1 1320.09 1346.31 33.64 o -3 9 1 2931.56 2922.78 53.71 o -2 9 1 933.63 871.82 29.54 o -1 9 1 3241.28 3260.73 69.93 o 0 9 1 1549.40 1401.21 44.63 o 1 9 1 3238.75 3282.46 62.74 o 2 9 1 879.84 861.40 30.06 o 3 9 1 2940.97 2922.54 53.85 o 4 9 1 1257.75 1312.03 36.50 o 5 9 1 1141.21 1222.25 40.47 o 6 9 1 661.51 681.80 32.33 o 7 9 1 294.18 363.36 25.28 o 8 9 1 650.60 670.53 37.91 o -9 10 1 285.72 306.25 32.82 o -8 10 1 3360.95 3274.80 80.46 o -7 10 1 1397.51 1395.29 66.78 o -6 10 1 658.68 716.61 34.13 o -5 10 1 89.91 98.65 13.53 o -4 10 1 2960.82 2987.10 60.61 o -3 10 1 982.74 1027.42 37.84 o -2 10 1 1002.74 1053.90 29.29 o -1 10 1 1853.26 1887.33 44.49 o 0 10 1 1685.64 1699.76 61.26 o 1 10 1 1709.00 1671.64 47.68 o 2 10 1 965.63 975.73 33.75 o 3 10 1 866.70 930.70 33.71 o 4 10 1 3020.38 3028.79 60.91 o 5 10 1 110.03 139.47 14.85 o 6 10 1 667.61 701.64 33.99 o 7 10 1 1286.11 1386.26 51.76 o 8 10 1 3240.02 3178.13 83.44 o 9 10 1 259.25 291.07 27.97 o -10 11 1 684.63 812.03 60.86 o -9 11 1 59.63 54.61 19.98 o -8 11 1 24.20 29.60 15.27 o -7 11 1 519.70 572.75 35.02 o -6 11 1 1171.26 1160.54 43.48 o -5 11 1 27.86 25.13 11.27 o -4 11 1 609.43 602.28 25.09 o -3 11 1 1265.85 1294.91 48.41 o -2 11 1 768.85 871.18 48.58 o -1 11 1 1264.62 1318.54 46.37 o 0 11 1 221.17 246.63 30.19 o 1 11 1 1287.87 1362.63 49.80 o 2 11 1 790.98 884.22 38.69 o 3 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1 1346.50 1308.50 65.13 o -7 13 1 17.10 21.84 17.06 o -6 13 1 134.75 132.46 23.53 o -5 13 1 746.35 754.49 48.61 o -4 13 1 31.23 30.63 18.70 o -3 13 1 21.94 7.39 18.14 o -2 13 1 579.04 685.59 44.48 o -1 13 1 2284.49 2510.59 82.09 o 0 13 1 152.12 164.02 29.57 o 1 13 1 2403.65 2523.90 95.17 o 2 13 1 446.55 514.13 40.66 o 3 13 1 16.15 13.35 19.19 o 4 13 1 17.23 7.56 17.92 o 5 13 1 610.42 554.19 42.78 o 6 13 1 119.47 131.07 29.77 o 7 13 1 17.21 46.68 22.75 o 8 13 1 1372.90 1399.97 69.21 o 9 13 1 530.95 548.33 45.41 o 10 13 1 54.30 56.61 21.24 o 11 13 1 135.32 81.10 22.55 o -10 14 1 0.99 -18.80 18.80 o -9 14 1 319.19 230.96 34.00 o -8 14 1 587.91 519.25 46.13 o -7 14 1 460.56 504.23 48.34 o -6 14 1 90.38 122.51 31.03 o -5 14 1 611.59 624.81 54.00 o -4 14 1 269.05 306.55 40.90 o -3 14 1 1138.33 1078.12 65.68 o -2 14 1 13.71 30.99 24.81 o -1 14 1 357.25 381.93 41.13 o 0 14 1 392.47 382.24 41.58 o 1 14 1 335.83 352.37 37.13 o 2 14 1 17.20 28.38 22.21 o 3 14 1 1148.78 1369.43 145.43 o 4 14 1 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o 2 16 1 569.35 633.18 63.46 o 3 16 1 97.22 55.38 37.59 o 4 16 1 69.71 68.83 35.95 o 5 16 1 745.74 782.26 90.41 o 6 16 1 619.22 686.50 73.00 o 7 16 1 60.41 34.45 36.59 o -4 17 1 118.23 115.09 43.10 o -3 17 1 61.92 29.16 38.63 o -2 17 1 99.36 31.37 34.21 o -1 17 1 3.78 -25.60 25.60 o 0 17 1 85.80 35.56 31.46 o 1 17 1 3.62 -25.97 25.97 o 2 17 1 120.31 152.83 42.67 o 3 17 1 53.94 21.53 43.92 o 4 17 1 143.26 115.21 44.04 o 0 0 2 4203.84 4519.49 98.73 o -1 1 2 3715.50 3746.12 55.40 o 0 1 2 11009.47 11510.24 119.97 o 1 1 2 3855.26 3894.57 65.95 o -2 2 2 9537.10 9974.62 140.78 o -1 2 2 9680.13 9516.17 100.77 o 0 2 2 12265.12 12589.64 124.93 o 1 2 2 10321.38 10186.10 113.39 o 2 2 2 9961.69 10417.85 178.08 o -3 3 2 5531.51 5452.27 81.03 o -2 3 2 417.20 426.01 9.80 o -1 3 2 3749.24 3950.88 44.03 o 0 3 2 1746.28 1494.95 21.60 o 1 3 2 3726.41 3807.58 52.20 o 2 3 2 480.23 477.52 13.30 o 3 3 2 5781.16 5770.05 97.31 o -4 4 2 15231.20 15549.78 227.91 o -3 4 2 2489.35 2513.31 30.65 o -2 4 2 86.56 106.46 6.28 o -1 4 2 124.15 142.25 8.03 o 0 4 2 3288.79 3625.14 51.68 o 1 4 2 95.38 109.79 7.50 o 2 4 2 86.23 92.88 6.35 o 3 4 2 1983.01 1980.51 34.30 o 4 4 2 15488.47 15726.41 275.37 o -5 5 2 5461.85 5581.60 93.41 o -4 5 2 1487.91 1473.77 22.38 o -3 5 2 629.02 611.34 14.03 o -2 5 2 12245.59 11754.54 156.72 o -1 5 2 3113.67 3207.38 47.38 o 0 5 2 1032.88 1120.85 22.95 o 1 5 2 3488.93 3626.24 55.53 o 2 5 2 12712.90 12332.35 171.26 o 3 5 2 713.09 676.35 18.46 o 4 5 2 1499.13 1553.75 27.53 o 5 5 2 5333.05 5398.02 108.01 o -6 6 2 3856.16 3968.07 72.32 o -5 6 2 1519.32 1467.57 23.79 o -4 6 2 2231.54 2314.74 30.99 o -3 6 2 1715.88 1792.53 28.62 o -2 6 2 7585.89 7955.56 108.84 o -1 6 2 226.45 281.92 10.56 o 0 6 2 501.96 510.05 13.81 o 1 6 2 183.21 239.81 11.37 o 2 6 2 7938.41 8138.57 119.59 o 3 6 2 1724.97 1824.36 34.12 o 4 6 2 2248.64 2354.62 40.36 o 5 6 2 1474.91 1483.72 30.46 o 6 6 2 3796.94 3957.45 84.68 o -7 7 2 603.20 569.43 30.49 o -6 7 2 537.47 556.64 16.24 o -5 7 2 737.43 812.62 20.64 o -4 7 2 5080.62 4748.13 65.02 o -3 7 2 2319.19 2294.13 40.22 o -2 7 2 6256.94 6363.15 89.79 o -1 7 2 4347.07 4424.43 64.09 o 0 7 2 3157.71 2955.77 49.46 o 1 7 2 4203.71 4336.78 65.86 o 2 7 2 6337.80 6435.54 97.50 o 3 7 2 2409.19 2419.13 43.07 o 4 7 2 4885.42 4689.26 74.19 o 5 7 2 835.73 935.53 28.25 o 6 7 2 517.80 496.94 20.98 o 7 7 2 647.14 650.20 44.87 o -8 8 2 1922.24 2100.23 70.70 o -7 8 2 136.89 132.74 15.46 o -6 8 2 85.45 92.90 12.11 o -5 8 2 2952.38 2932.17 52.29 o -4 8 2 5594.72 5495.81 77.88 o -3 8 2 204.17 226.28 12.07 o -2 8 2 2627.06 2626.39 43.41 o -1 8 2 96.56 112.13 8.10 o 0 8 2 1773.56 1888.54 35.10 o 1 8 2 88.79 94.66 12.97 o 2 8 2 2612.10 2599.78 46.40 o 3 8 2 185.76 192.23 12.97 o 4 8 2 5448.51 5423.01 94.17 o 5 8 2 2933.84 2873.28 55.97 o 6 8 2 90.97 98.09 12.75 o 7 8 2 122.87 92.22 15.41 o 8 8 2 1679.88 1797.90 80.78 o -9 9 2 300.82 302.81 42.58 o -8 9 2 38.62 27.67 13.29 o -7 9 2 264.51 296.61 21.96 o -6 9 2 711.15 730.46 34.20 o -5 9 2 22.13 8.70 9.39 o -4 9 2 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