#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:45:40 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108874.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_2108874 _cell_angle_alpha 90.000 _cell_angle_beta 106.634 _cell_angle_gamma 90.000 _cell_length_a 10.5703 _cell_length_b 29.2063 _cell_length_c 12.0437 _exptl_crystal_F_000 2056.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file xk5082TmgBiCl_3_295Ksup5.hkl _cod_data_source_block TmgBiCl_3_295K _shelx_title ' tmgbicl_3_295k in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 620.47 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-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 2 0 0 384977.44 370067.41 5711.93 o 4 0 0 18788.82 19495.43 439.24 o 6 0 0 3147.52 2766.15 121.66 o 8 0 0 7890.58 8330.21 247.21 o 10 0 0 7472.38 7785.68 586.62 o 12 0 0 15369.43 16591.51 441.98 o 2 1 0 8108.14 7680.81 153.28 o 3 1 0 28298.50 27751.32 696.13 o 4 1 0 17308.45 17214.02 288.76 o 5 1 0 9444.58 9134.24 171.99 o 6 1 0 46.65 21.47 37.60 o 7 1 0 264.37 276.50 48.14 o 8 1 0 1352.11 1560.42 81.88 o 9 1 0 10413.73 10102.75 329.61 o 10 1 0 5489.17 5698.13 210.96 o 11 1 0 4370.23 4321.27 195.57 o 12 1 0 3187.63 3126.68 137.27 o 2 2 0 1203.58 1286.28 34.61 o 3 2 0 82289.99 80606.05 1345.71 o 4 2 0 8748.32 8762.79 149.31 o 5 2 0 11199.93 11783.58 170.32 o 6 2 0 31661.54 32363.62 420.62 o 7 2 0 165.74 127.93 47.12 o 8 2 0 5455.96 5351.99 138.99 o 9 2 0 365.45 426.77 62.96 o 10 2 0 532.41 627.97 71.73 o 11 2 0 12019.09 12269.81 376.59 o 12 2 0 124.22 79.33 79.44 o 2 3 0 23019.06 23141.37 216.74 o 3 3 0 688.15 725.16 44.40 o 4 3 0 31098.27 32275.59 376.38 o 5 3 0 1480.59 1673.28 61.76 o 6 3 0 729.59 756.44 58.01 o 7 3 0 88.83 167.76 44.29 o 8 3 0 3064.60 2894.28 104.30 o 9 3 0 717.54 742.49 86.07 o 10 3 0 7539.19 7913.37 368.46 o 11 3 0 1178.37 1280.56 93.45 o 12 3 0 2604.10 2712.23 158.96 o 1 4 0 1809.09 1789.58 37.87 o 2 4 0 62285.60 64841.80 606.90 o 3 4 0 15054.29 14629.86 166.57 o 4 4 0 14625.42 14954.21 238.56 o 5 4 0 45456.11 45686.47 779.32 o 6 4 0 380.72 367.01 59.19 o 7 4 0 38785.37 41005.39 642.31 o 8 4 0 217.24 113.79 47.90 o 9 4 0 13816.15 14259.02 439.96 o 10 4 0 4423.00 4474.18 261.44 o 11 4 0 975.27 1093.39 87.49 o 12 4 0 4527.28 4869.79 247.55 o 1 5 0 24518.65 24347.71 247.34 o 2 5 0 6800.28 7094.53 90.42 o 3 5 0 6459.42 5681.98 90.21 o 4 5 0 6151.78 6618.75 110.53 o 5 5 0 24630.97 25620.90 289.02 o 6 5 0 2806.65 2689.85 82.60 o 7 5 0 346.67 363.09 46.98 o 8 5 0 247.07 183.95 74.46 o 9 5 0 7376.15 7531.67 177.04 o 10 5 0 224.59 249.48 56.58 o 11 5 0 3023.59 2940.12 127.49 o 12 5 0 174.15 93.60 65.90 o 0 6 0 4789.07 4595.73 205.57 o 1 6 0 95022.23 94027.59 750.79 o 2 6 0 52031.04 53033.99 397.32 o 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487.30 516.59 28.70 o 3 14 0 7095.06 6962.46 88.51 o 4 14 0 12913.25 12875.16 137.59 o 5 14 0 1059.15 1017.62 51.78 o 6 14 0 41531.28 41937.33 441.76 o 7 14 0 71.42 99.46 41.80 o 8 14 0 21731.41 22096.14 365.39 o 9 14 0 293.46 209.16 68.21 o 10 14 0 3453.16 3623.18 300.59 o 11 14 0 4635.65 4817.47 353.01 o 1 15 0 679.51 782.85 36.89 o 2 15 0 10007.42 9600.83 140.46 o 3 15 0 12319.59 12345.43 129.60 o 4 15 0 6747.31 6722.96 93.19 o 5 15 0 19264.51 18833.19 306.68 o 6 15 0 493.47 446.76 45.49 o 7 15 0 205.33 277.69 52.86 o 8 15 0 2543.52 2787.35 119.46 o 9 15 0 3318.26 3537.43 304.62 o 10 15 0 1185.26 1347.76 193.46 o 11 15 0 1641.17 1470.06 228.02 o 0 16 0 89811.63 87919.19 848.64 o 1 16 0 199.77 284.22 51.30 o 2 16 0 35579.41 35193.18 355.43 o 3 16 0 462.80 486.94 33.23 o 4 16 0 9549.49 9649.68 134.77 o 5 16 0 14962.99 14841.36 383.84 o 6 16 0 2359.68 2470.15 88.48 o 7 16 0 5940.71 6261.64 199.50 o 8 16 0 567.63 587.43 69.20 o 9 16 0 1344.32 1371.58 127.22 o 10 16 0 2391.08 2700.46 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