#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104374.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_2104374_Fobs loop_ _publ_author_name 'Weber, Thomas' 'Dshemuchadse, Julia' 'Kobas, Miroslav' 'Conrad, Matthias' 'Harbrecht, Bernd' 'Steurer, Walter' _publ_section_title ; Large, larger, largest -- a family of cluster-based tantalum copper aluminides with giant unit cells. I. Structure solution and refinement ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 308 _journal_page_last 317 _journal_volume 65 _journal_year 2009 _space_group_IT_number 216 _symmetry_space_group_name_Hall 'F -4 2 3' _symmetry_space_group_name_H-M 'F -4 3 m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 45.3760 _cell_length_b 45.3760 _cell_length_c 45.3760 _exptl_crystal_F_000 220671.95 _reflns_d_resolution_high 0.7201 _[local]_cod_data_source_file sn5082act45sup3.hkl _[local]_cod_data_source_block act45 #BEGIN Tags that were not found in dictionaries: _shelx_title ' ALCUTA in F-43m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 67018.15 _shelx_f_squared_multiplier 0.001 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, z+1/2' '-y, -x+1/2, z+1/2' 'y, -x+1/2, -z+1/2' '-y, x+1/2, -z+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'z, y+1/2, x+1/2' 'z, -y+1/2, -x+1/2' '-z, y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, z+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, -x, -z+1/2' '-y+1/2, x, -z+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'z+1/2, y, x+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, y, -x+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, z' '-y+1/2, -x+1/2, z' 'y+1/2, -x+1/2, -z' '-y+1/2, x+1/2, -z' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'z+1/2, y+1/2, x' 'z+1/2, -y+1/2, -x' '-z+1/2, y+1/2, -x' '-z+1/2, -y+1/2, x' 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 4 4 29813.12 29669.88 2319.72 o -5 5 5 11661.65 11581.78 461.41 o -3 5 5 2882.36 2918.70 378.68 o 3 5 5 2894.91 2502.27 270.42 o 5 5 5 11597.78 12336.96 960.44 o -2 2 6 9452.78 8732.67 513.57 o 0 2 6 2193.43 1358.90 68.84 o 2 2 6 9466.67 9372.42 720.92 o -4 4 6 20226.70 20601.27 536.28 o -2 4 6 435.57 386.18 22.10 o 0 4 6 1327.21 1229.43 65.93 o 4 4 6 20174.21 19576.64 1053.81 o -6 6 6 9032.45 8778.70 265.56 o -4 6 6 17145.13 17630.99 463.38 o -2 6 6 1440.67 1516.49 56.68 o 4 6 6 17235.21 16998.27 752.52 o 6 6 6 9055.70 8574.51 457.44 o -3 3 7 69418.62 71821.54 5437.87 o -1 3 7 4987.25 4906.89 508.13 o 3 3 7 69660.30 71013.78 4147.12 o -5 5 7 2708.89 2625.64 55.25 o -3 5 7 240.32 222.89 17.79 o -1 5 7 2044.60 2087.18 124.99 o 1 5 7 2039.63 1979.65 294.17 o 3 5 7 239.54 237.88 31.52 o 5 5 7 2728.53 2651.32 90.28 o -7 7 7 60782.14 54127.04 2390.07 o -5 7 7 554.47 572.10 22.63 o -3 7 7 226029.30 239310.80 10310.36 o -1 7 7 4988.24 5448.67 171.31 o 1 7 7 5014.95 5588.98 193.62 o 3 7 7 225832.59 224968.28 8391.25 o 5 7 7 532.45 583.01 41.87 o 7 7 7 60653.32 64469.23 2437.48 o 0 0 8 9782.22 7823.50 297.70 o -2 2 8 28515.47 27596.41 790.66 o 0 2 8 105.60 137.74 41.98 o 2 2 8 28343.88 28905.89 1306.27 o -4 4 8 10412.42 11062.67 239.60 o -2 4 8 6983.30 6859.40 103.36 o 0 4 8 9868.48 4108.18 241.76 o 2 4 8 6994.36 6624.79 131.64 o 4 4 8 10447.40 11317.00 275.59 o -6 6 8 14030.24 13746.44 212.33 o -4 6 8 29967.68 30523.32 384.66 o -2 6 8 21976.67 22623.27 330.37 o 0 6 8 4284.09 4442.29 88.13 o 2 6 8 21960.90 22553.46 379.59 o 4 6 8 29947.95 30696.11 469.66 o 6 6 8 13974.02 13908.21 253.03 o -8 8 8 3609.04 3418.91 351.04 o -6 8 8 14659.99 14830.43 239.24 o -4 8 8 203.03 302.66 29.58 o -2 8 8 1234.17 1441.96 44.83 o 0 8 8 5968.32 5309.16 122.99 o 2 8 8 1260.31 1421.29 126.55 o 4 8 8 195.63 231.32 22.41 o 6 8 8 14630.24 15010.09 267.36 o 8 8 8 3561.27 3696.14 185.06 o -1 1 9 11649.75 10657.94 367.75 o 1 1 9 11640.80 12452.93 596.42 o -3 3 9 6337.14 6353.40 142.27 o -1 3 9 3336.10 3318.97 58.34 o 1 3 9 3304.89 3368.35 57.26 o 3 3 9 6390.63 6651.39 122.35 o -5 5 9 341429.25 338801.62 10292.21 o -3 5 9 13209.23 13956.10 169.96 o -1 5 9 16143.64 16271.12 246.00 o 1 5 9 16156.17 16806.12 254.41 o 3 5 9 13224.28 14044.70 171.89 o 5 5 9 341066.25 356833.91 13313.45 o -7 7 9 648.01 555.12 24.16 o -5 7 9 1000.56 954.84 19.43 o -3 7 9 2923.06 2957.18 48.86 o -1 7 9 1678.43 1619.58 31.81 o 1 7 9 1678.91 1601.96 30.46 o 3 7 9 2918.56 2979.69 45.26 o 5 7 9 1009.56 1000.55 22.93 o 7 7 9 641.83 553.92 26.61 o -9 9 9 324.08 326.64 37.15 o -7 9 9 1281.26 1375.96 37.64 o -5 9 9 56981.20 54746.51 1593.59 o -3 9 9 2111.97 1938.81 45.68 o -1 9 9 30634.64 31142.36 508.80 o 1 9 9 30634.12 30491.88 782.25 o 3 9 9 2106.87 1999.39 48.92 o 5 9 9 56633.88 56675.99 1296.48 o 7 9 9 1278.54 1323.30 44.68 o 9 9 9 430.44 340.74 48.76 o 0 0 10 36357.38 35764.04 2147.47 o -2 2 10 2569.17 2515.18 52.70 o 0 2 10 228.16 195.07 12.26 o 2 2 10 2575.82 2567.57 55.63 o -4 4 10 10047.96 9861.06 154.25 o -2 4 10 8987.35 8993.04 101.86 o 0 4 10 65915.77 70115.43 1665.14 o 2 4 10 9031.38 9145.25 117.27 o 4 4 10 9866.97 9907.72 218.29 o -6 6 10 1104.02 1073.75 38.24 o -4 6 10 25222.62 27383.56 297.31 o -2 6 10 8932.52 8577.52 100.46 o 0 6 10 37621.17 39955.09 665.20 o 2 6 10 8948.78 8494.73 123.08 o 4 6 10 25392.38 27407.63 338.48 o 6 6 10 1094.91 971.69 32.50 o -8 8 10 270.30 238.22 21.89 o -6 8 10 1658.84 1746.05 34.73 o -4 8 10 9605.90 9535.69 110.56 o -2 8 10 1073.18 1099.99 20.72 o 0 8 10 6316.65 6435.64 94.97 o 2 8 10 1067.99 1006.98 23.24 o 4 8 10 9637.90 9525.99 118.74 o 6 8 10 1683.38 1805.22 32.90 o 8 8 10 251.17 209.16 24.00 o -10 10 10 95853.27 93899.91 3553.19 o -8 10 10 2391.87 2634.66 51.09 o -6 10 10 8169.32 8180.88 127.26 o -4 10 10 136144.84 135711.83 4451.48 o -2 10 10 4337.90 4130.50 79.90 o 0 10 10 301308.53 305755.25 11494.41 o 2 10 10 4346.35 3943.16 75.28 o 4 10 10 135825.61 136115.08 3502.14 o 6 10 10 8209.73 8172.67 133.37 o 8 10 10 2290.47 2456.73 99.20 o 10 10 10 96351.40 94645.86 3576.04 o -1 1 11 1291.75 1337.59 80.12 o 1 1 11 1269.41 1399.34 35.69 o -3 3 11 511.62 713.50 22.81 o -1 3 11 9640.63 9790.21 129.27 o 1 3 11 9555.28 9452.11 126.45 o 3 3 11 524.34 616.89 33.79 o -5 5 11 9412.04 10270.74 203.71 o -3 5 11 2538.31 2622.73 36.70 o -1 5 11 11003.95 10701.77 152.97 o 1 5 11 10916.49 10957.47 142.06 o 3 5 11 2564.11 2586.35 38.30 o 5 5 11 9471.11 10534.18 249.31 o -7 7 11 842.06 988.58 30.26 o -5 7 11 200.30 218.15 14.57 o -3 7 11 27876.35 28534.45 338.25 o -1 7 11 17769.28 18084.05 216.27 o 1 7 11 17777.19 18111.45 230.78 o 3 7 11 27997.57 28918.93 356.22 o 5 7 11 199.10 202.50 14.06 o 7 7 11 828.14 883.10 32.34 o -9 9 11 1195.12 1274.07 32.89 o -7 9 11 11.46 17.73 14.51 o -5 9 11 7318.58 7140.75 82.15 o -3 9 11 7032.19 7267.61 89.81 o -1 9 11 3435.85 3425.93 58.15 o 1 9 11 3454.16 3561.67 57.35 o 3 9 11 7031.59 7280.15 94.42 o 5 9 11 7336.04 7141.32 85.06 o 7 9 11 9.64 53.42 16.47 o 9 9 11 1151.47 1158.07 37.15 o -11 11 11 63576.71 64282.41 2460.11 o -9 11 11 1737.20 1946.04 41.25 o -7 11 11 8727.72 8885.15 148.04 o -5 11 11 1569.89 1605.96 37.50 o -3 11 11 59335.05 60954.68 1396.42 o -1 11 11 48004.02 49583.74 946.56 o 1 11 11 48027.32 49038.01 933.26 o 3 11 11 59165.17 62159.96 1574.41 o 5 11 11 1580.65 1693.33 41.29 o 7 11 11 8470.69 8556.42 146.05 o 9 11 11 1687.30 1820.68 75.04 o 11 11 11 63617.79 64915.26 2486.79 o 0 0 12 141.36 237.67 27.06 o -2 2 12 127742.07 116217.24 4347.28 o 0 2 12 528.38 408.21 16.99 o 2 2 12 127489.46 125208.53 5161.55 o -4 4 12 4364.04 4019.74 75.87 o -2 4 12 2294.21 2198.96 40.05 o 0 4 12 1529.14 1373.73 30.19 o 2 4 12 2304.64 2192.07 36.37 o 4 4 12 4357.05 4145.65 74.16 o -6 6 12 2642.73 2679.19 55.31 o -4 6 12 11570.00 11428.78 129.48 o -2 6 12 42333.51 43110.82 555.22 o 0 6 12 36.51 46.20 13.33 o 2 6 12 42146.96 42960.93 618.47 o 4 6 12 11573.85 11710.32 139.28 o 6 6 12 2643.87 2693.51 61.19 o -8 8 12 5376.40 5240.38 88.25 o -6 8 12 568.43 627.05 17.37 o -4 8 12 6091.83 6070.16 73.90 o -2 8 12 12902.36 13055.33 146.69 o 0 8 12 3943.77 3681.06 60.56 o 2 8 12 12919.30 13075.56 185.34 o 4 8 12 6113.74 6020.58 82.07 o 6 8 12 571.63 613.00 19.91 o 8 8 12 5330.73 5472.70 101.41 o -10 10 12 1388.54 1246.26 32.87 o -8 10 12 3162.04 3055.65 39.88 o -6 10 12 2253.94 2270.83 32.25 o -4 10 12 933.15 810.93 20.69 o -2 10 12 4179.55 4143.50 51.72 o 0 10 12 45.25 60.00 15.87 o 2 10 12 4209.90 4096.41 63.20 o 4 10 12 935.96 799.83 20.02 o 6 10 12 2285.55 2290.42 32.06 o 8 10 12 3191.40 3065.51 42.44 o 10 10 12 1339.97 1213.40 32.11 o -10 12 12 1120.79 1011.92 46.79 o -8 12 12 79648.72 84335.30 1931.35 o -6 12 12 821.40 890.83 28.42 o -4 12 12 12318.52 12367.63 203.91 o -2 12 12 478192.78 537783.50 17877.92 o 0 12 12 13222.07 13032.75 220.54 o 2 12 12 479156.00 499256.91 18587.87 o 4 12 12 12245.42 12249.55 214.70 o 6 12 12 755.34 809.94 29.81 o 8 12 12 81125.45 79552.92 1640.89 o 10 12 12 1115.05 967.16 28.77 o -1 1 13 34866.48 33504.16 851.27 o 1 1 13 34857.45 34432.93 829.03 o -3 3 13 11982.61 11994.61 262.69 o -1 3 13 6866.50 6559.08 113.92 o 1 3 13 6869.56 6600.74 97.80 o 3 3 13 11884.61 12042.89 285.62 o -5 5 13 28441.07 29423.38 507.13 o -3 5 13 4477.11 4077.87 52.63 o -1 5 13 20134.38 20262.69 261.12 o 1 5 13 20106.71 20484.72 280.35 o 3 5 13 4438.27 4157.08 63.38 o 5 5 13 28226.73 29580.49 536.62 o -7 7 13 4961.73 4520.57 77.39 o -5 7 13 2132.85 2115.59 31.58 o -3 7 13 27351.49 27699.37 329.29 o -1 7 13 7756.28 7844.05 98.12 o 1 7 13 7756.24 7913.36 108.44 o 3 7 13 27232.12 27667.81 332.12 o 5 7 13 2133.79 2126.54 33.55 o 7 7 13 4821.82 4397.64 86.03 o -9 9 13 19265.11 20284.17 301.10 o -7 9 13 2729.56 2879.54 38.70 o -5 9 13 14056.96 13602.74 164.75 o -3 9 13 1514.63 1614.89 27.74 o -1 9 13 5974.67 5958.15 71.21 o 1 9 13 5963.66 5926.25 85.72 o 3 9 13 1516.44 1527.74 31.30 o 5 9 13 14112.91 13469.23 153.09 o 7 9 13 2749.50 2873.57 44.56 o 9 9 13 19531.39 20530.57 347.85 o -11 11 13 12463.51 11710.34 173.82 o -9 11 13 8157.24 7910.18 87.20 o -7 11 13 9301.58 9418.93 103.82 o -5 11 13 2766.41 2752.11 40.74 o -3 11 13 22249.91 21936.50 246.29 o -1 11 13 7758.39 7855.72 117.15 o 1 11 13 7703.23 8009.58 125.37 o 3 11 13 22091.03 21994.52 246.75 o 5 11 13 2745.79 2671.92 48.98 o 7 11 13 9564.49 9415.08 101.80 o 9 11 13 8419.25 8103.71 94.35 o 11 11 13 12448.25 11803.65 175.77 o -13 13 13 20811.60 20226.87 504.30 o -11 13 13 5617.38 5899.08 97.83 o -9 13 13 13824.46 13856.83 221.60 o -7 13 13 10981.67 11403.01 177.61 o -5 13 13 9286.98 9403.10 159.40 o -3 13 13 53947.16 55997.09 888.48 o -1 13 13 274416.78 293780.34 8281.48 o 1 13 13 274272.72 292981.16 8258.11 o 3 13 13 53906.50 58981.07 1521.81 o 5 13 13 9252.43 9562.00 172.53 o 7 13 13 11238.43 11239.73 170.71 o 9 13 13 14174.61 13870.05 216.83 o 11 13 13 5605.72 5888.53 120.78 o 13 13 13 20547.48 19825.05 537.19 o 0 0 14 555340.81 543012.25 40423.58 o -2 2 14 2000.32 1674.85 61.11 o 0 2 14 7479.18 6948.90 104.46 o 2 2 14 1973.70 1718.55 43.29 o -4 4 14 44647.90 46604.95 815.19 o -2 4 14 825.68 804.13 23.41 o 0 4 14 39787.65 41685.68 590.06 o 2 4 14 813.94 796.51 17.05 o 4 4 14 44816.79 45061.22 886.72 o -6 6 14 11713.78 11583.35 181.78 o -4 6 14 23773.27 24160.62 307.55 o -2 6 14 601.98 625.44 19.42 o 0 6 14 56591.75 55699.93 813.89 o 2 6 14 602.02 601.81 18.36 o 4 6 14 23573.56 24436.31 313.34 o 6 6 14 11598.33 11683.69 202.27 o -8 8 14 9514.97 9784.33 151.85 o -6 8 14 1779.13 1562.50 30.12 o -4 8 14 4114.32 4115.90 58.41 o -2 8 14 3280.80 2986.23 42.05 o 0 8 14 658.98 605.42 19.38 o 2 8 14 3300.10 3026.81 47.34 o 4 8 14 4089.83 4123.58 65.42 o 6 8 14 1778.99 1634.01 45.08 o 8 8 14 9398.91 9777.30 167.16 o -10 10 14 82106.80 80211.77 1842.47 o -8 10 14 11442.56 11458.42 129.17 o -6 10 14 5828.49 5765.07 70.69 o -4 10 14 23093.00 22510.09 290.20 o -2 10 14 378.66 330.68 15.65 o 0 10 14 22838.81 24667.10 283.94 o 2 10 14 373.02 298.03 16.25 o 4 10 14 22969.68 22326.19 285.62 o 6 10 14 5808.00 5761.50 71.58 o 8 10 14 11753.77 11733.25 135.38 o 10 10 14 79680.16 83910.65 1772.86 o -12 12 14 167.45 182.77 21.89 o -10 12 14 813.58 787.28 19.21 o -8 12 14 43.60 73.83 18.41 o -6 12 14 1387.33 1330.42 28.73 o -4 12 14 236.69 223.88 16.51 o -2 12 14 344.92 344.99 15.07 o 0 12 14 269.92 333.83 17.46 o 2 12 14 347.86 361.48 17.16 o 4 12 14 238.46 217.98 16.18 o 6 12 14 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