#------------------------------------------------------------------------------ #$Date: 2023-07-05 05:09:30 +0300 (Wed, 05 Jul 2023) $ #$Revision: 284811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312144.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_2312144 _cell_angle_alpha 90.000 _cell_angle_beta 107.032 _cell_angle_gamma 90.000 _cell_length_a 23.9846 _cell_length_b 5.0969 _cell_length_c 10.8504 _exptl_crystal_F_000 1093.08 _reflns_d_resolution_high 0.7500 _cod_data_source_file dk5120tuscanitesup3.hkl _cod_data_source_block tuscanite _shelx_title ' tuscanite-6454-full in P2(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.59 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, 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 4 0 0 2368.34 2343.60 49.37 o 6 0 0 4901.57 4926.72 75.00 o 8 0 0 50795.77 48736.79 696.81 o 10 0 0 7043.72 8406.08 148.58 o 12 0 0 1094.45 1041.92 58.12 o 14 0 0 20811.09 20904.73 281.32 o 16 0 0 1129.81 1080.94 76.59 o 18 0 0 3499.54 3445.66 129.32 o 20 0 0 109.39 122.86 28.21 o 22 0 0 37.38 66.15 24.95 o 24 0 0 1836.17 2030.52 178.53 o 26 0 0 5482.22 5238.01 298.76 o 28 0 0 2012.20 1515.26 169.15 o 30 0 0 14.33 53.13 40.56 o 1 1 0 81.58 78.50 4.45 o 2 1 0 285.15 265.64 8.24 o 3 1 0 617.05 583.32 23.27 o 4 1 0 3296.54 3351.29 92.10 o 5 1 0 1189.83 1131.09 37.35 o 6 1 0 60160.42 58213.61 747.42 o 7 1 0 1366.47 1376.04 42.68 o 8 1 0 6781.94 6687.59 87.28 o 9 1 0 470.99 467.37 22.24 o 10 1 0 667.46 869.67 32.00 o 11 1 0 2852.60 2952.15 62.22 o 12 1 0 7552.35 7186.96 102.49 o 13 1 0 108.37 110.49 14.11 o 14 1 0 26447.80 26054.75 261.65 o 15 1 0 1654.56 1665.43 56.80 o 16 1 0 13279.48 12860.79 160.90 o 17 1 0 505.60 509.55 34.74 o 18 1 0 376.17 434.04 33.63 o 19 1 0 661.24 615.90 39.75 o 20 1 0 3508.88 3238.38 164.93 o 21 1 0 180.19 237.85 36.76 o 22 1 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233.91 25.11 o 4 4 0 883.06 844.39 48.29 o 5 4 0 3704.86 3689.55 103.61 o 6 4 0 1185.27 1105.71 53.40 o 7 4 0 14.08 7.97 13.90 o 8 4 0 14573.19 14334.04 333.17 o 9 4 0 3783.23 3620.96 139.40 o 10 4 0 1125.86 1203.60 62.75 o 11 4 0 1.76 9.73 11.14 o 12 4 0 484.45 485.49 50.68 o 13 4 0 473.89 508.64 46.08 o 14 4 0 2163.39 2197.64 93.30 o 15 4 0 775.85 766.95 57.73 o 16 4 0 1260.44 1358.81 77.24 o 17 4 0 634.51 654.57 55.58 o 18 4 0 60.10 73.88 35.56 o 19 4 0 53.69 22.12 18.85 o 20 4 0 281.85 332.15 49.94 o 21 4 0 77.17 104.95 30.97 o 22 4 0 328.21 400.10 57.30 o 23 4 0 1265.93 1286.94 100.89 o 24 4 0 3034.65 3093.53 156.02 o 1 5 0 9.44 -26.69 33.79 o 2 5 0 148.67 163.25 40.25 o 3 5 0 691.38 644.70 74.11 o 4 5 0 614.72 645.01 77.50 o 5 5 0 3206.26 3456.78 170.32 o 6 5 0 3624.14 3518.47 187.36 o 7 5 0 1343.56 1320.38 109.34 o 8 5 0 1.82 -3.13 37.89 o 9 5 0 0.05 -20.43 27.97 o 10 5 0 153.98 166.65 47.28 o 11 5 0 85.83 102.76 40.04 o 12 5 0 1923.82 1960.23 141.38 o 13 5 0 1073.65 1100.96 222.42 o 14 5 0 11314.98 11417.15 354.87 o 15 5 0 911.48 893.20 144.04 o 16 5 0 2119.70 2070.04 155.56 o 17 5 0 1242.27 1396.99 131.43 o 18 5 0 28.30 31.24 95.66 o 19 5 0 544.29 700.46 98.94 o 20 5 0 102.43 28.74 33.37 o 0 6 0 15071.33 14320.57 552.48 o 1 6 0 2379.69 2295.21 158.50 o 2 6 0 1487.60 1394.86 123.03 o 3 6 0 1235.98 1348.01 124.15 o 4 6 0 693.98 930.97 104.30 o 5 6 0 1173.57 1247.11 119.14 o 6 6 0 81.98 92.09 48.67 o 7 6 0 1.06 72.19 43.33 o 8 6 0 4860.65 4892.07 235.98 o 9 6 0 433.86 487.72 80.13 o 10 6 0 8.84 -22.07 31.88 o 11 6 0 101.07 62.18 39.68 o 12 6 0 765.73 847.41 105.33 o 13 6 0 787.85 694.00 152.11 o 14 6 0 156.82 227.96 62.96 o -30 0 1 81.54 82.80 45.64 o -28 0 1 1611.22 1067.29 135.94 o -26 0 1 1904.83 1332.70 145.10 o -24 0 1 3858.52 4046.46 162.64 o -22 0 1 1473.33 1478.33 94.19 o -20 0 1 636.34 490.47 52.88 o -18 0 1 37.04 -15.11 32.82 o -16 0 1 368.02 389.72 41.82 o -14 0 1 2444.64 2522.78 95.68 o -12 0 1 23221.32 23212.89 267.11 o -10 0 1 17.01 27.10 22.78 o -8 0 1 17447.30 17159.47 1168.93 o -6 0 1 8156.36 8028.81 203.58 o -4 0 1 2023.87 2222.37 88.44 o 2 0 1 51.35 56.14 7.45 o 4 0 1 13424.06 14368.68 142.14 o 6 0 1 2371.41 2447.82 58.19 o 8 0 1 9002.15 9645.47 219.03 o 10 0 1 139.22 180.38 23.43 o 12 0 1 22285.85 22304.83 279.92 o 14 0 1 6550.39 6795.05 165.79 o 16 0 1 536.31 409.53 68.88 o 18 0 1 5.23 -55.73 61.77 o 20 0 1 156.83 239.19 76.15 o 22 0 1 1684.10 2042.34 178.48 o 24 0 1 0.35 115.97 56.30 o 26 0 1 1111.52 941.12 135.72 o 28 0 1 261.50 352.28 91.10 o -30 1 1 15.73 35.27 31.00 o -29 1 1 30.09 39.30 26.90 o -28 1 1 3744.98 3239.51 475.29 o -27 1 1 1.31 27.21 26.87 o -26 1 1 18.51 24.21 18.72 o -25 1 1 48.95 16.00 22.48 o -24 1 1 91.68 71.07 22.18 o -23 1 1 92.17 66.52 25.78 o -22 1 1 4253.17 4341.48 111.70 o -21 1 1 3.33 -6.03 13.82 o -20 1 1 332.62 343.48 36.68 o -19 1 1 258.10 265.28 28.31 o -18 1 1 17418.68 17261.83 199.20 o -17 1 1 100.37 131.87 20.69 o -16 1 1 97.73 65.47 16.16 o -15 1 1 236.14 237.10 24.43 o -14 1 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979.97 58.52 o 7 3 1 4146.14 4066.80 110.24 o 8 3 1 1522.40 1457.08 92.08 o 9 3 1 1092.68 1122.88 118.04 o 10 3 1 82.27 63.14 25.47 o 11 3 1 15.04 26.59 19.54 o 12 3 1 8186.73 8116.07 193.84 o 13 3 1 165.41 162.05 33.48 o 14 3 1 512.81 469.34 63.83 o 15 3 1 225.83 227.59 76.12 o 16 3 1 1914.86 1929.42 125.99 o 17 3 1 0.05 10.75 75.27 o 18 3 1 1551.26 1717.05 228.04 o 19 3 1 99.62 102.72 40.27 o 20 3 1 2109.61 2176.53 143.62 o 21 3 1 30.94 27.54 34.30 o 22 3 1 9.70 8.78 23.16 o 23 3 1 168.13 221.00 54.83 o 24 3 1 60.05 107.72 41.32 o 25 3 1 48.03 106.52 38.43 o 26 3 1 1291.55 1335.01 104.55 o -25 4 1 388.18 485.74 55.46 o -24 4 1 1800.86 1879.14 104.98 o -23 4 1 0.62 22.73 18.45 o -22 4 1 404.47 330.91 41.68 o -21 4 1 53.48 24.84 19.11 o -20 4 1 931.26 844.24 64.84 o -19 4 1 60.87 63.63 20.33 o -18 4 1 255.87 297.63 40.71 o -17 4 1 87.23 84.44 25.55 o -16 4 1 203.59 249.01 46.99 o -15 4 1 126.18 120.00 27.31 o -14 4 1 5271.30 5156.20 140.32 o -13 4 1 1481.03 1486.29 74.79 o -12 4 1 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