#------------------------------------------------------------------------------ #$Date: 2021-08-11 05:14:50 +0300 (Wed, 11 Aug 2021) $ #$Revision: 268022 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243893.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_2243893 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.4337 _cell_length_b 8.4337 _cell_length_c 30.2348 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7205 _cod_data_source_file ru2076Na3_Li_2SO4_6H2O-273Ksup5.hkl _cod_data_source_block Na3_Li_2SO4_6H2O-273K _shelx_title ' na-li-so4-273K in R3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.16 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' 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 1 -40 2961.40 2959.54 58.94 o -2 2 -40 3941.39 3578.55 117.79 o -1 3 -40 3695.12 3413.26 137.99 o -1 2 -39 310.01 293.85 23.78 o -2 4 -39 157.84 138.36 11.36 o -1 1 -38 402.91 404.43 79.05 o 0 2 -38 105.11 134.96 26.64 o -2 3 -38 95.60 102.90 10.60 o -4 4 -38 229.08 246.76 14.30 o -1 4 -38 474.01 406.37 19.59 o -1 3 -37 1524.87 1499.50 66.08 o -3 4 -37 78.17 74.56 16.63 o -2 5 -37 835.82 785.35 19.40 o 0 0 -36 1786.56 2034.59 23.20 o -1 2 -36 3102.28 3107.49 119.56 o -3 3 -36 4708.48 4869.52 82.39 o 0 3 -36 5226.38 5340.47 66.73 o -2 4 -36 4670.33 4667.26 38.62 o -4 5 -36 3798.98 3643.33 32.88 o -1 5 -36 2458.22 2294.11 80.79 o -3 6 -36 2087.95 1925.93 24.52 o -2 3 -35 759.19 783.93 14.63 o -1 4 -35 441.94 431.55 10.12 o -3 5 -35 465.22 449.31 19.33 o -5 6 -35 161.01 220.07 19.41 o -2 6 -35 86.24 110.01 12.09 o 0 1 -34 37.16 38.83 26.82 o -2 2 -34 914.78 878.15 53.38 o -1 3 -34 560.26 584.88 10.63 o -3 4 -34 216.58 218.81 13.91 o 0 4 -34 735.46 745.24 22.26 o -5 5 -34 454.49 460.81 11.13 o -2 5 -34 81.25 75.58 8.50 o -4 6 -34 565.21 588.83 11.36 o -1 6 -34 148.10 165.70 15.33 o -1 2 -33 2169.36 2227.93 24.19 o -2 4 -33 1457.22 1428.23 13.96 o -4 5 -33 140.26 168.86 15.76 o -1 5 -33 503.75 513.98 14.28 o -3 6 -33 750.90 736.25 13.94 o -2 7 -33 627.06 625.11 20.21 o -1 1 -32 420.02 439.25 11.21 o 0 2 -32 2442.02 2601.76 28.88 o -2 3 -32 5362.07 5577.08 108.89 o -4 4 -32 2117.11 2115.69 47.42 o -1 4 -32 3050.61 3078.51 21.28 o -3 5 -32 1672.91 1682.09 25.17 o 0 5 -32 90.51 135.61 26.35 o -5 6 -32 1074.25 1063.58 24.74 o -2 6 -32 1883.36 1900.50 22.75 o -4 7 -32 808.51 787.60 28.09 o -1 7 -32 897.45 702.30 20.50 o -1 3 -31 697.67 692.72 10.46 o -3 4 -31 1023.43 986.31 25.51 o -2 5 -31 508.87 517.24 18.83 o -4 6 -31 206.96 226.84 8.65 o -1 6 -31 469.99 450.87 21.24 o -6 7 -31 302.06 301.94 12.09 o -3 7 -31 184.19 205.66 8.05 o 0 0 -30 1336.51 1389.32 19.41 o -1 2 -30 471.63 502.95 11.21 o -3 3 -30 192.23 207.95 8.34 o 0 3 -30 617.43 625.05 10.17 o -2 4 -30 319.38 338.64 9.27 o -4 5 -30 752.14 707.03 10.48 o -1 5 -30 387.10 404.56 12.80 o -6 6 -30 2068.92 2089.78 37.30 o -3 6 -30 522.64 511.26 8.55 o 0 6 -30 549.81 541.28 20.59 o -5 7 -30 19.10 1.44 6.46 o -2 7 -30 300.22 298.28 12.03 o -4 8 -30 75.05 99.70 10.93 o -2 3 -29 1317.13 1343.41 16.85 o -1 4 -29 1377.99 1399.09 20.02 o -3 5 -29 36.95 30.83 5.93 o -5 6 -29 838.97 855.53 21.83 o -2 6 -29 1317.55 1292.33 10.15 o -4 7 -29 36.53 61.27 7.99 o -1 7 -29 33.29 13.95 11.28 o -6 8 -29 1078.25 967.08 22.23 o -3 8 -29 1286.64 1243.17 30.06 o 0 1 -28 2485.12 2673.06 53.86 o -2 2 -28 4459.97 4418.45 23.54 o -1 3 -28 5403.67 5358.75 26.20 o -3 4 -28 9721.44 10149.19 111.64 o 0 4 -28 11529.26 11744.90 140.80 o -5 5 -28 2252.22 2268.91 24.04 o -2 5 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6 -23 16.97 8.09 6.80 o -2 6 -23 139.01 143.01 10.13 o -4 7 -23 421.88 416.96 8.71 o -1 7 -23 862.21 880.74 16.61 o -6 8 -23 63.57 89.37 7.31 o -3 8 -23 289.30 336.67 8.49 o -5 9 -23 29.87 67.97 9.20 o -2 9 -23 703.74 657.56 16.82 o 0 1 -22 1830.86 1862.03 44.03 o -2 2 -22 1812.78 1812.73 14.67 o -1 3 -22 2924.46 2974.23 22.70 o -3 4 -22 1675.02 1693.22 16.35 o 0 4 -22 5307.02 5420.66 104.41 o -5 5 -22 2457.04 2350.74 28.46 o -2 5 -22 1097.57 1152.28 12.47 o -4 6 -22 474.99 517.88 8.82 o -1 6 -22 160.65 162.62 10.20 o -6 7 -22 1102.29 1139.17 14.98 o -3 7 -22 193.44 191.59 7.49 o 0 7 -22 505.69 537.60 14.08 o -8 8 -22 130.43 145.99 13.95 o -5 8 -22 496.66 504.19 18.21 o -2 8 -22 101.78 137.75 8.18 o -7 9 -22 40.27 68.45 9.91 o -4 9 -22 108.92 145.91 17.17 o -1 9 -22 377.29 360.52 9.11 o -1 2 -21 2431.86 2525.54 18.63 o -2 4 -21 2361.48 2410.66 21.75 o -4 5 -21 3405.22 3448.98 18.63 o -1 5 -21 4937.28 5047.28 43.44 o -3 6 -21 302.04 270.48 8.14 o -5 7 -21 88.29 103.31 11.73 o -2 7 -21 463.50 414.75 7.13 o -7 8 -21 1176.12 1174.41 12.59 o -4 8 -21 252.72 257.92 17.47 o -1 8 -21 760.43 759.91 18.58 o -6 9 -21 395.41 383.76 8.11 o -3 9 -21 1064.24 947.22 13.15 o -5 10 -21 430.71 429.57 12.69 o -1 1 -20 30432.68 31353.32 405.00 o 0 2 -20 6724.22 6871.27 124.65 o -2 3 -20 16748.52 17505.55 122.38 o -4 4 -20 30659.80 31399.36 371.94 o -1 4 -20 23628.08 24391.48 161.83 o -3 5 -20 6128.78 6332.19 62.74 o 0 5 -20 10986.00 10829.59 175.74 o -5 6 -20 4490.17 4538.99 33.07 o -2 6 -20 9988.31 10003.01 113.13 o -7 7 -20 11092.22 11355.21 149.96 o -4 7 -20 4893.10 4891.47 102.07 o -1 7 -20 1789.50 1809.34 28.31 o -6 8 -20 4065.33 4102.59 40.64 o -3 8 -20 9932.74 10088.18 53.14 o 0 8 -20 4829.44 4836.96 121.00 o -8 9 -20 4308.41 4037.41 51.62 o -5 9 -20 5120.89 5087.58 81.78 o -2 9 -20 4837.26 4744.70 55.93 o -7 10 -20 1703.39 1563.30 92.04 o -4 10 -20 2212.61 2116.01 132.18 o -1 3 -19 9463.18 9668.10 59.59 o -3 4 -19 774.84 777.80 11.39 o -2 5 -19 938.06 982.12 6.46 o -4 6 -19 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293.21 311.12 9.59 o -3 5 -17 9663.29 9750.96 84.22 o -5 6 -17 591.53 617.97 9.41 o -2 6 -17 1612.20 1592.65 19.78 o -4 7 -17 1663.69 1756.80 21.19 o -1 7 -17 452.25 425.61 10.03 o -6 8 -17 2505.23 2436.66 21.45 o -3 8 -17 628.00 669.25 24.28 o -8 9 -17 930.69 918.29 21.50 o -5 9 -17 530.00 512.29 6.95 o -2 9 -17 76.09 118.65 10.07 o -7 10 -17 252.38 287.55 10.33 o -4 10 -17 396.44 391.52 15.05 o 0 1 -16 29672.64 30033.22 272.71 o -2 2 -16 5564.76 5560.01 55.51 o -1 3 -16 26950.93 27134.53 240.19 o -3 4 -16 4193.42 4248.53 43.51 o 0 4 -16 5328.97 5318.88 68.63 o -5 5 -16 4200.33 4275.65 46.49 o -2 5 -16 7842.12 7962.92 84.43 o -4 6 -16 23058.02 23527.31 159.77 o -1 6 -16 8952.01 8978.16 74.92 o -6 7 -16 4423.20 4623.50 29.28 o -3 7 -16 2892.30 2871.43 33.24 o 0 7 -16 12428.22 12437.97 340.74 o -8 8 -16 1894.15 1941.68 28.41 o -5 8 -16 6013.10 6092.68 55.78 o -2 8 -16 2649.41 2782.19 47.35 o -7 9 -16 4998.62 5093.08 47.08 o -4 9 -16 4141.11 4193.57 79.48 o -1 9 -16 1509.65 1510.88 9.75 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469.51 536.14 11.66 o -8 9 -14 384.67 419.87 10.88 o -5 9 -14 879.58 897.08 13.90 o -2 9 -14 279.97 309.89 13.71 o -7 10 -14 101.04 83.64 13.50 o -4 10 -14 948.50 918.17 9.22 o -1 10 -14 623.01 579.65 39.72 o -6 11 -14 185.99 164.50 48.73 o -1 3 -13 37500.11 36920.93 408.77 o -3 4 -13 716.69 724.85 9.64 o -2 5 -13 712.45 684.29 9.46 o -4 6 -13 3847.83 3829.51 31.09 o -1 6 -13 3110.18 3034.74 26.66 o -6 7 -13 561.01 541.93 9.72 o -3 7 -13 580.73 567.12 9.35 o -5 8 -13 69.51 51.94 9.40 o -2 8 -13 540.14 561.28 7.56 o -7 9 -13 770.84 739.43 10.11 o -4 9 -13 142.40 150.33 7.31 o -1 9 -13 186.66 220.36 15.70 o -9 10 -13 591.27 518.94 18.78 o -6 10 -13 390.78 377.61 16.51 o -3 10 -13 157.84 163.17 10.57 o -5 11 -13 85.06 83.63 12.70 o 0 0 -12 55301.17 57428.77 109.00 o -1 2 -12 11058.22 10514.46 131.24 o -3 3 -12 9726.60 9672.39 65.23 o 0 3 -12 12688.02 12821.76 115.69 o -2 4 -12 3975.20 3961.87 45.74 o -4 5 -12 198.01 182.07 5.84 o -1 5 -12 7942.81 7986.30 93.00 o -6 6 -12 23981.99 24650.80 256.02 o -3 6 -12 4728.88 4736.06 64.28 o 0 6 -12 893.75 829.02 20.21 o -5 7 -12 826.65 857.70 9.58 o -2 7 -12 11065.81 10940.05 147.66 o -7 8 -12 4001.44 4106.28 30.65 o -4 8 -12 3875.26 4034.08 68.96 o -1 8 -12 2456.58 2643.84 41.50 o -9 9 -12 2058.21 1934.66 32.16 o -6 9 -12 1488.93 1549.27 27.62 o -3 9 -12 1221.17 1202.91 18.62 o 0 9 -12 1035.50 1035.56 29.21 o -8 10 -12 60.08 70.39 6.18 o -5 10 -12 1530.72 1576.72 20.03 o -2 10 -12 3222.84 3095.97 32.34 o -7 11 -12 2970.39 2759.18 114.71 o -4 11 -12 892.98 820.15 19.15 o -2 3 -11 20963.67 20623.11 131.14 o -1 4 -11 1452.77 1441.22 18.12 o -3 5 -11 25.54 36.51 6.44 o -5 6 -11 4996.27 5142.52 69.89 o -2 6 -11 1558.36 1519.80 19.90 o -4 7 -11 467.17 472.42 7.07 o -1 7 -11 149.80 148.73 11.60 o -6 8 -11 143.36 150.01 6.14 o -3 8 -11 2379.68 2329.20 18.27 o -8 9 -11 255.92 252.42 6.72 o -5 9 -11 764.82 795.92 9.23 o -2 9 -11 346.60 340.37 7.71 o -7 10 -11 66.08 103.46 10.20 o -4 10 -11 543.88 579.86 16.25 o -1 10 -11 18.38 28.07 9.07 o 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