#------------------------------------------------------------------------------ #$Date: 2023-05-06 13:25:59 +0300 (Sat, 06 May 2023) $ #$Revision: 283570 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312107.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_2312107 _cell_angle_alpha 90.000 _cell_angle_beta 101.242 _cell_angle_gamma 90.000 _cell_length_a 15.7256 _cell_length_b 7.0155 _cell_length_c 20.0725 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file jq2026Isup2.hkl _cod_data_source_block I _shelx_title ' p21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.81 _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 9485.37 9014.51 291.77 o 4 0 0 3101.41 3390.73 92.66 o 6 0 0 3606.67 4244.52 108.77 o 8 0 0 4990.13 4733.06 119.28 o 10 0 0 1303.10 1187.23 64.15 o 12 0 0 62.68 94.51 76.51 o 14 0 0 973.63 865.54 106.44 o 16 0 0 419.27 399.69 78.41 o 18 0 0 671.37 761.30 68.90 o 20 0 0 28.65 -22.81 62.73 o 2 1 0 16261.17 16443.77 236.95 o 3 1 0 1294.46 1344.12 34.92 o 4 1 0 4140.04 3780.00 44.97 o 5 1 0 495.15 377.70 17.83 o 6 1 0 1536.43 1565.91 36.63 o 7 1 0 1006.86 960.05 21.64 o 8 1 0 769.53 796.91 34.02 o 9 1 0 430.05 378.69 50.61 o 10 1 0 2306.24 2207.56 38.93 o 11 1 0 850.88 898.39 41.56 o 12 1 0 1485.94 1379.25 45.82 o 13 1 0 1550.45 1477.65 50.45 o 14 1 0 24.24 86.88 67.56 o 15 1 0 48.54 31.16 39.83 o 16 1 0 82.48 14.45 54.61 o 17 1 0 173.95 153.63 32.92 o 18 1 0 112.50 155.17 26.49 o 19 1 0 14.39 51.99 33.28 o 0 2 0 5460.81 5992.61 141.46 o 1 2 0 3115.26 3390.50 49.50 o 2 2 0 23.78 33.94 8.84 o 3 2 0 151.61 149.36 13.48 o 4 2 0 1977.97 1920.69 28.86 o 5 2 0 3308.93 3085.21 40.33 o 6 2 0 1993.85 1984.68 70.78 o 7 2 0 96.91 48.08 14.21 o 8 2 0 3166.32 3201.30 54.09 o 9 2 0 126.43 129.50 17.83 o 10 2 0 1191.76 1159.89 80.93 o 11 2 0 484.16 424.03 31.87 o 12 2 0 20.39 36.89 50.81 o 13 2 0 2143.18 2266.55 128.30 o 14 2 0 58.45 20.25 46.57 o 15 2 0 627.42 608.29 64.63 o 16 2 0 253.46 298.80 38.12 o 17 2 0 0.06 68.84 29.44 o 18 2 0 237.22 295.26 73.18 o 19 2 0 31.73 199.44 44.34 o 1 3 0 742.81 626.77 25.65 o 2 3 0 326.34 330.30 23.33 o 3 3 0 1014.04 1062.36 28.94 o 4 3 0 1019.72 1070.59 33.05 o 5 3 0 28.29 35.61 37.74 o 6 3 0 214.60 224.04 16.16 o 7 3 0 3364.85 3561.24 62.70 o 8 3 0 13.26 44.07 19.57 o 9 3 0 1850.98 1788.31 46.96 o 10 3 0 430.21 416.26 33.16 o 11 3 0 401.64 381.09 25.32 o 12 3 0 522.82 378.05 57.75 o 13 3 0 459.05 408.07 56.55 o 14 3 0 0.78 -19.01 19.01 o 15 3 0 192.09 282.43 32.62 o 16 3 0 159.77 207.19 42.77 o 17 3 0 670.37 688.40 205.76 o 18 3 0 0.83 -0.13 63.20 o 0 4 0 39.13 88.11 17.55 o 1 4 0 5024.17 5312.36 76.35 o 2 4 0 866.95 717.90 22.63 o 3 4 0 3665.19 3680.35 62.33 o 4 4 0 319.03 363.07 26.88 o 5 4 0 2481.17 2451.49 47.62 o 6 4 0 295.32 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364.68 292.76 17.48 o 9 6 0 0.69 12.97 14.31 o 10 6 0 779.85 648.94 121.15 o 11 6 0 10.33 -24.41 24.41 o 12 6 0 527.60 591.83 33.82 o 13 6 0 22.10 17.38 24.76 o 14 6 0 269.80 164.79 34.28 o 15 6 0 11.64 6.24 26.39 o 1 7 0 190.29 146.14 32.51 o 2 7 0 271.74 271.79 20.30 o 3 7 0 146.87 135.23 45.95 o 4 7 0 1224.01 1381.40 53.50 o 5 7 0 48.79 51.99 55.97 o 6 7 0 1352.09 1387.85 43.85 o 7 7 0 0.13 84.34 28.73 o 8 7 0 0.08 119.75 38.97 o 9 7 0 0.33 54.12 86.01 o 10 7 0 269.16 317.16 72.96 o 11 7 0 218.08 252.96 88.97 o 12 7 0 79.47 125.11 74.96 o 0 8 0 715.42 778.01 92.66 o 1 8 0 58.44 56.56 46.70 o 2 8 0 83.66 48.78 48.79 o 3 8 0 121.99 82.00 42.05 o 4 8 0 12.73 48.05 47.14 o 5 8 0 174.68 185.65 50.93 o 6 8 0 18.30 79.78 23.05 o 7 8 0 170.41 266.66 77.51 o 8 8 0 182.73 131.53 90.81 o 9 8 0 34.08 -24.83 66.53 o 1 9 0 11.37 39.57 82.21 o 2 9 0 11.90 82.07 40.87 o 3 9 0 34.05 54.27 63.68 o -19 0 1 88.99 77.93 64.63 o -17 0 1 82.38 47.24 73.66 o -15 0 1 266.15 367.87 92.19 o -13 0 1 26.74 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627.26 o 2 1 1 1145.05 1295.95 30.18 o 3 1 1 3299.16 3440.93 53.50 o 4 1 1 887.27 900.73 49.25 o 5 1 1 1881.29 1581.51 36.78 o 6 1 1 138.38 169.94 19.07 o 7 1 1 6454.03 6078.29 118.66 o 8 1 1 1911.67 2136.48 35.82 o 9 1 1 1630.33 1594.21 28.59 o 10 1 1 41.82 47.25 11.60 o 11 1 1 278.05 301.06 61.04 o 12 1 1 1113.38 1060.29 72.94 o 13 1 1 999.84 906.27 42.92 o 14 1 1 276.56 241.96 83.24 o 15 1 1 1267.88 1351.08 43.35 o 16 1 1 90.39 155.23 35.47 o 17 1 1 71.14 138.47 37.79 o 18 1 1 0.83 45.78 97.89 o 19 1 1 0.19 -5.06 27.83 o -19 2 1 17.80 83.75 33.78 o -18 2 1 471.33 538.65 169.65 o -17 2 1 139.73 95.33 41.32 o -16 2 1 145.94 146.36 56.07 o -15 2 1 286.73 247.45 26.06 o -14 2 1 92.23 38.26 14.74 o -13 2 1 2935.39 2901.38 50.07 o -12 2 1 79.88 85.82 24.04 o -11 2 1 176.06 151.95 21.40 o -10 2 1 2061.39 1972.30 32.65 o -9 2 1 437.37 333.17 31.96 o -8 2 1 4585.13 4744.06 65.61 o -7 2 1 1516.95 1550.83 29.45 o -6 2 1 1046.48 1260.33 39.18 o -5 2 1 42.18 91.71 24.98 o -4 2 1 2498.73 2369.14 40.14 o -3 2 1 154.61 89.30 32.50 o -2 2 1 1166.26 1333.71 24.55 o -1 2 1 6770.81 7116.11 116.19 o 0 2 1 444.87 508.75 21.21 o 1 2 1 2289.95 2295.64 35.29 o 2 2 1 1478.22 1494.88 24.96 o 3 2 1 503.28 567.76 25.22 o 4 2 1 842.86 806.81 25.93 o 5 2 1 541.05 627.93 20.17 o 6 2 1 3872.89 3916.30 54.07 o 7 2 1 109.49 99.02 17.97 o 8 2 1 1692.32 1518.21 38.67 o 9 2 1 778.60 628.30 35.12 o 10 2 1 325.93 215.16 38.55 o 11 2 1 1177.57 1252.87 53.77 o 12 2 1 407.01 334.68 18.49 o 13 2 1 253.46 182.66 20.88 o 14 2 1 1093.27 1179.84 157.77 o 15 2 1 0.02 -46.04 106.92 o 16 2 1 603.46 779.22 208.14 o 17 2 1 1.06 79.77 57.97 o 18 2 1 59.12 186.28 58.92 o 19 2 1 39.24 43.89 31.32 o -19 3 1 269.67 375.26 43.97 o -18 3 1 49.18 -99.79 99.79 o -17 3 1 4.16 -7.60 38.97 o -16 3 1 622.61 623.48 51.32 o -15 3 1 299.09 348.43 78.41 o -14 3 1 901.09 772.60 33.82 o -13 3 1 341.80 329.31 95.32 o -12 3 1 486.78 455.09 22.58 o -11 3 1 1.55 -19.21 20.11 o -10 3 1 61.15 62.74 13.99 o -9 3 1 51.95 71.52 13.61 o -8 3 1 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134.67 23.37 o 4 7 1 29.73 41.49 15.43 o 5 7 1 746.77 747.19 53.09 o 6 7 1 5.94 -20.23 20.23 o 7 7 1 449.33 584.36 38.04 o 8 7 1 14.48 34.57 88.39 o 9 7 1 98.90 39.86 22.81 o 10 7 1 57.77 81.68 20.60 o 11 7 1 9.34 -17.48 18.50 o 12 7 1 0.99 58.42 28.55 o -9 8 1 38.65 254.71 57.02 o -8 8 1 12.74 -52.77 65.10 o -7 8 1 249.18 267.94 38.51 o -6 8 1 15.41 95.26 35.34 o -5 8 1 260.68 247.80 114.19 o -4 8 1 220.49 305.61 81.44 o -3 8 1 105.16 146.35 27.43 o -2 8 1 282.11 357.76 49.80 o -1 8 1 198.89 267.69 55.15 o 0 8 1 76.04 82.25 64.41 o 1 8 1 134.33 206.72 51.85 o 2 8 1 63.55 3.40 39.92 o 3 8 1 677.26 757.65 42.66 o 4 8 1 35.96 12.75 20.85 o 5 8 1 604.36 630.48 60.63 o 6 8 1 166.87 165.16 41.62 o 7 8 1 22.39 73.18 38.97 o 8 8 1 3.13 34.33 78.21 o 9 8 1 28.01 6.78 29.32 o -3 9 1 35.46 51.09 52.27 o -2 9 1 21.05 173.29 129.25 o -1 9 1 13.55 -45.62 45.62 o 0 9 1 1.19 -92.14 101.22 o 1 9 1 17.09 -24.10 52.75 o 2 9 1 239.63 193.96 38.50 o -20 0 2 199.78 384.01 68.90 o -18 0 2 114.05 38.85 26.61 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