#------------------------------------------------------------------------------ #$Date: 2023-08-31 05:02:10 +0300 (Thu, 31 Aug 2023) $ #$Revision: 285925 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022850.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_2022850 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.9420 _cell_length_b 11.5915 _cell_length_c 28.0387 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7908 _cod_data_source_file tx2073Isup2.hkl _cod_data_source_block I _shelx_title ' T-478.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.19 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 2651.67 2615.13 38.18 o 4 0 0 485.02 495.92 10.59 o 1 1 0 11641.51 11359.75 71.20 o 2 1 0 770.10 798.36 17.08 o 3 1 0 1406.23 1422.92 9.63 o 4 1 0 6.28 7.34 1.20 o 0 2 0 17570.74 16310.33 294.02 o 1 2 0 684.91 706.88 8.72 o 2 2 0 5844.46 5844.64 56.47 o 3 2 0 187.07 171.16 3.28 o 4 2 0 508.55 528.58 5.37 o 1 3 0 2267.25 2223.00 20.77 o 2 3 0 904.53 909.21 11.61 o 3 3 0 1408.62 1449.85 10.58 o 4 3 0 226.56 243.35 4.31 o 0 4 0 5713.04 5353.05 73.97 o 1 4 0 111.21 115.27 4.89 o 2 4 0 1084.81 1084.97 15.29 o 3 4 0 2782.79 2901.06 18.29 o 4 4 0 0.14 27.17 10.76 o 1 5 0 39.16 23.10 2.83 o 2 5 0 3044.03 3030.36 46.21 o 3 5 0 324.65 337.94 5.25 o 4 5 0 2508.78 2539.98 81.92 o 0 6 0 48.26 81.04 18.58 o 1 6 0 5093.27 5419.44 72.41 o 2 6 0 1128.09 1120.43 53.32 o 3 6 0 1747.96 1796.33 17.74 o 4 6 0 311.80 311.58 7.27 o 1 7 0 877.64 988.17 27.35 o 2 7 0 2362.15 2379.17 33.80 o 3 7 0 30.41 33.59 2.42 o 4 7 0 1916.35 1979.48 24.27 o 0 8 0 158.62 151.26 15.34 o 1 8 0 4.62 13.96 3.05 o 2 8 0 2.52 11.98 3.68 o 3 8 0 983.07 1023.13 15.27 o 4 8 0 41.43 36.96 3.15 o 1 9 0 805.49 847.68 19.90 o 2 9 0 95.19 210.25 43.27 o 3 9 0 164.83 184.25 4.48 o 0 10 0 285.67 294.13 9.28 o 1 10 0 658.40 711.82 16.58 o 2 10 0 1691.35 1972.90 62.02 o 3 10 0 258.43 331.57 9.57 o 1 11 0 1461.30 1517.94 18.04 o 2 11 0 47.44 92.61 4.78 o 3 11 0 122.88 162.35 4.80 o 0 12 0 949.92 1068.42 15.31 o 1 12 0 27.12 66.60 6.21 o 2 12 0 946.12 1102.64 25.07 o 1 13 0 844.21 881.67 10.21 o 2 13 0 211.67 301.74 25.97 o 0 14 0 238.65 222.34 7.77 o 1 14 0 1.45 7.51 2.93 o 1 0 1 2540.12 2469.53 25.24 o 2 0 1 2235.48 2163.81 27.23 o 3 0 1 280.35 280.54 3.60 o 4 0 1 936.85 994.09 16.12 o -4 1 1 250.77 265.97 4.16 o -3 1 1 2987.68 3046.01 15.49 o -2 1 1 998.36 993.18 19.38 o -1 1 1 672.10 709.58 6.35 o 0 1 1 218.16 216.72 5.26 o 1 1 1 662.37 696.66 7.74 o 2 1 1 996.15 982.48 19.21 o 3 1 1 2990.78 3067.49 16.22 o 4 1 1 250.29 255.96 4.76 o -4 2 1 1110.99 1152.03 8.81 o -3 2 1 1654.92 1725.51 11.93 o -2 2 1 1932.86 1917.81 19.56 o -1 2 1 3193.45 3178.25 24.56 o 0 2 1 14183.01 12806.82 149.32 o 1 2 1 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7.11 o 4 1 2 51.77 54.64 2.83 o -4 2 2 335.88 351.41 5.55 o -3 2 2 705.89 699.14 5.71 o -2 2 2 1304.40 1332.49 15.50 o -1 2 2 1274.76 1173.69 14.58 o 0 2 2 6810.38 6543.54 79.55 o 1 2 2 1275.32 1171.40 14.64 o 2 2 2 1294.36 1276.37 15.17 o 3 2 2 705.70 704.92 6.29 o 4 2 2 333.97 352.98 5.25 o -4 3 2 224.32 241.18 5.20 o -3 3 2 567.33 593.17 5.33 o -2 3 2 3183.82 3148.52 24.23 o -1 3 2 1972.16 2002.09 27.05 o 0 3 2 9824.01 9302.72 221.75 o 1 3 2 1968.33 1985.72 21.35 o 2 3 2 3189.20 3115.20 28.82 o 3 3 2 570.94 597.55 6.19 o 4 3 2 225.79 239.00 4.62 o -4 4 2 810.74 844.45 10.67 o -3 4 2 567.37 578.36 5.87 o -2 4 2 974.31 986.89 15.48 o -1 4 2 5157.56 5180.19 44.98 o 0 4 2 38.48 47.54 5.05 o 1 4 2 5167.16 5162.67 44.82 o 2 4 2 979.27 964.35 12.63 o 3 4 2 568.99 574.44 6.67 o 4 4 2 812.36 827.82 10.02 o -4 5 2 302.49 339.14 11.21 o -3 5 2 627.66 626.01 7.94 o -2 5 2 631.67 622.21 14.50 o -1 5 2 498.39 444.64 11.17 o 0 5 2 7006.88 7425.69 72.12 o 1 5 2 499.73 468.29 22.12 o 2 5 2 630.81 606.87 21.74 o 3 5 2 633.63 649.04 10.23 o 4 5 2 303.14 320.08 7.63 o -4 6 2 335.76 354.45 6.62 o -3 6 2 604.95 619.79 14.27 o -2 6 2 1406.17 1408.02 43.59 o -1 6 2 370.95 356.68 11.50 o 0 6 2 197.77 261.27 10.16 o 1 6 2 370.83 365.15 14.95 o 2 6 2 1401.91 1375.85 24.26 o 3 6 2 604.34 626.99 8.76 o 4 6 2 334.83 342.06 11.47 o -4 7 2 342.47 339.27 7.98 o -3 7 2 854.15 874.22 13.82 o -2 7 2 81.35 92.41 2.85 o -1 7 2 806.78 888.59 38.22 o 0 7 2 0.09 3.23 3.38 o 1 7 2 813.12 836.43 25.40 o 2 7 2 79.51 83.80 3.53 o 3 7 2 855.50 867.87 14.88 o 4 7 2 340.02 323.26 13.68 o -4 8 2 486.09 465.71 6.47 o -3 8 2 365.43 404.33 7.26 o -2 8 2 1170.02 1185.34 12.41 o -1 8 2 861.18 865.00 13.36 o 0 8 2 65.00 68.35 7.23 o 1 8 2 860.12 852.44 11.63 o 2 8 2 1162.57 1158.61 28.45 o 3 8 2 361.77 387.35 7.13 o 4 8 2 484.21 479.20 11.50 o -3 9 2 1119.04 1268.93 37.49 o -2 9 2 95.45 138.31 16.90 o -1 9 2 249.39 318.19 32.47 o 0 9 2 366.27 407.17 6.71 o 1 9 2 246.08 262.08 6.48 o 2 9 2 93.70 96.93 4.96 o 3 9 2 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26.87 o -2 9 3 64.65 71.18 2.87 o -1 9 3 3002.63 3018.98 23.94 o 0 9 3 0.07 3.17 1.73 o 1 9 3 3007.10 3047.38 21.04 o 2 9 3 64.40 76.93 3.27 o 3 9 3 1217.20 1275.36 28.06 o -3 10 3 897.09 891.80 14.26 o -2 10 3 396.99 456.24 12.74 o -1 10 3 416.30 446.36 7.11 o 0 10 3 2214.77 2179.66 17.91 o 1 10 3 419.86 478.46 9.20 o 2 10 3 396.54 473.41 14.39 o 3 10 3 893.63 895.68 13.84 o -3 11 3 277.01 250.82 8.21 o -2 11 3 826.49 862.64 12.42 o -1 11 3 1384.47 1425.52 13.78 o 0 11 3 7.75 12.59 3.11 o 1 11 3 1391.41 1426.07 22.08 o 2 11 3 828.36 886.42 9.30 o 3 11 3 276.99 254.83 7.41 o -2 12 3 163.08 191.88 12.91 o -1 12 3 49.18 135.47 6.26 o 0 12 3 220.14 251.13 5.43 o 1 12 3 48.16 178.88 26.02 o 2 12 3 162.44 188.64 7.54 o -2 13 3 157.79 241.08 16.31 o -1 13 3 34.98 99.77 9.43 o 0 13 3 15.23 189.04 37.20 o 1 13 3 35.34 107.19 14.78 o 2 13 3 155.89 179.02 15.06 o -1 14 3 103.54 155.56 59.49 o 0 14 3 7.81 62.75 4.79 o 1 14 3 103.08 151.48 44.59 o 0 0 4 4239.15 4271.84 76.32 o 1 0 4 3884.53 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