#------------------------------------------------------------------------------ #$Date: 2019-06-20 07:04:08 +0300 (Thu, 20 Jun 2019) $ #$Revision: 216135 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108436.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_2108436 _cell_angle_alpha 90.000 _cell_angle_beta 97.025 _cell_angle_gamma 90.000 _cell_length_a 3.5339 _cell_length_b 28.1316 _cell_length_c 10.6977 _exptl_crystal_F_000 551.16 _reflns_d_resolution_high 1.0010 _cod_data_source_file px50123sup4.hkl _cod_data_source_block 3 _shelx_title ' 2016_11_28_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1.64 10.37 13.92 o 2 0 0 4.19 110.13 25.70 o 3 0 0 0.14 6.67 40.30 o 1 1 0 8.93 -6.88 9.52 o 2 1 0 28.27 34.89 14.78 o 3 1 0 98.82 61.38 29.20 o 0 2 0 2710.60 0.88 3.43 o 1 2 0 4775.51 4663.80 159.12 o 2 2 0 12.08 79.84 15.93 o 3 2 0 27.60 35.05 26.71 o 1 3 0 501.04 942.02 38.52 o 2 3 0 15.02 28.81 13.34 o 3 3 0 713.46 392.09 58.37 o 0 4 0 217.55 152.23 12.36 o 1 4 0 2591.23 2688.15 91.24 o 2 4 0 143.49 251.43 24.36 o 3 4 0 84.24 57.55 27.79 o 1 5 0 33.72 87.63 11.60 o 2 5 0 480.31 539.26 33.28 o 3 5 0 155.87 228.46 41.46 o 0 6 0 3786.64 6620.17 230.26 o 1 6 0 7.50 26.55 9.47 o 2 6 0 1392.41 856.39 70.56 o 3 6 0 314.29 309.50 55.23 o 1 7 0 112.82 93.77 13.24 o 2 7 0 235.90 265.49 27.01 o 3 7 0 257.94 401.38 44.92 o 0 8 0 11165.38 16226.06 606.33 o 1 8 0 604.29 740.95 33.77 o 2 8 0 222.26 421.69 33.95 o 3 8 0 103.88 98.83 27.14 o 1 9 0 111.63 37.22 11.97 o 2 9 0 18.11 -15.15 19.94 o 3 9 0 288.00 176.05 31.60 o 0 10 0 135.34 116.51 14.33 o 1 10 0 160.83 128.88 16.17 o 2 10 0 13.97 -10.37 14.89 o 3 10 0 69.31 115.91 30.78 o 1 11 0 46.77 5.32 12.67 o 2 11 0 23.32 26.58 16.66 o 3 11 0 49.39 114.86 28.72 o 0 12 0 55.34 34.20 8.65 o 1 12 0 724.06 920.42 40.94 o 2 12 0 51.18 7.19 20.66 o 3 12 0 84.02 89.37 27.55 o 1 13 0 829.27 947.77 42.26 o 2 13 0 39.70 68.96 19.25 o 3 13 0 176.69 130.28 33.14 o 0 14 0 1524.21 1564.04 69.10 o 1 14 0 120.92 188.94 19.21 o 2 14 0 10.06 -13.50 13.50 o 3 14 0 452.61 422.33 60.86 o 1 15 0 203.87 130.23 17.09 o 2 15 0 46.32 37.33 26.32 o 0 16 0 2696.68 3417.36 153.06 o 1 16 0 10.16 26.00 15.30 o 2 16 0 3.71 3.17 13.78 o 1 17 0 0.21 0.31 14.91 o 2 17 0 15.71 8.60 15.80 o 0 18 0 168.66 280.01 32.57 o 1 18 0 380.94 382.36 35.17 o 2 18 0 503.56 482.31 40.53 o 1 19 0 17.90 16.84 17.34 o 2 19 0 8.73 4.88 22.03 o 0 20 0 403.02 615.09 76.97 o 1 20 0 3.21 18.85 12.50 o 2 20 0 132.85 140.50 32.35 o 1 21 0 3.36 4.59 6.46 o 2 21 0 39.36 17.60 16.70 o 0 22 0 7.21 58.00 20.48 o 1 22 0 9.80 2.77 12.14 o 2 22 0 780.93 635.95 48.10 o 1 23 0 0.23 -11.21 11.21 o 2 23 0 40.16 19.62 25.44 o 0 24 0 106.17 310.45 63.71 o 1 24 0 2.76 -3.54 8.50 o 1 25 0 49.45 41.35 16.45 o 0 26 0 11.61 108.96 39.98 o 1 26 0 227.09 215.53 25.51 o 0 28 0 1046.04 1363.93 254.19 o -3 1 1 5.58 62.83 30.60 o -2 1 1 208.52 87.47 15.69 o -1 1 1 19.66 -1.94 9.45 o 0 1 1 2201.54 585.21 64.40 o 1 1 1 30.29 36.27 14.34 o 2 1 1 17.43 101.60 18.08 o 3 1 1 208.83 190.21 38.20 o -3 2 1 2.95 17.77 31.74 o -2 2 1 42.80 21.76 15.93 o -1 2 1 9899.20 11034.22 362.44 o 1 2 1 1399.29 1899.09 68.14 o 2 2 1 128.38 36.79 14.75 o 3 2 1 191.30 220.70 41.08 o -3 3 1 7.51 16.53 26.05 o -2 3 1 665.14 723.25 53.87 o -1 3 1 3565.29 3439.27 119.74 o 0 3 1 10.97 7.71 3.19 o 1 3 1 252.10 222.86 17.86 o 2 3 1 14.62 1.08 13.00 o 3 3 1 82.40 139.63 34.30 o -3 4 1 40.57 32.58 26.96 o -2 4 1 588.47 474.66 32.31 o -1 4 1 12486.12 13654.48 448.67 o 0 4 1 14.65 22.47 4.30 o 1 4 1 2984.56 2268.65 75.47 o 2 4 1 0.72 18.50 16.69 o 3 4 1 19.14 5.31 38.75 o -3 5 1 0.59 43.65 25.14 o -2 5 1 155.68 208.92 22.96 o -1 5 1 159.04 59.76 10.18 o 0 5 1 1178.23 879.82 26.97 o 1 5 1 342.65 289.30 18.80 o 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0.30 17.59 8.42 o 1 16 1 410.95 331.65 29.62 o 2 16 1 3.89 30.69 18.03 o -2 17 1 6.07 5.01 13.47 o -1 17 1 3.98 15.87 15.15 o 0 17 1 2200.56 2922.30 97.05 o 1 17 1 3.07 3.07 15.44 o 2 17 1 10.04 41.50 18.72 o -2 18 1 0.01 -2.72 19.05 o -1 18 1 449.10 554.15 42.28 o 0 18 1 614.15 785.91 50.77 o 1 18 1 12.56 -1.61 15.97 o 2 18 1 1161.34 1269.87 73.05 o -2 19 1 6.48 22.67 14.82 o -1 19 1 2.62 -5.95 15.08 o 0 19 1 76.34 179.42 25.51 o 1 19 1 49.08 110.41 24.11 o 2 19 1 76.45 18.81 23.08 o -2 20 1 7.27 17.76 20.94 o -1 20 1 1.32 7.87 9.55 o 0 20 1 1.33 35.24 12.27 o 1 20 1 67.19 32.65 20.15 o 2 20 1 793.16 862.18 72.73 o -2 21 1 0.00 -13.40 13.40 o -1 21 1 7.61 8.30 10.49 o 0 21 1 0.30 26.00 12.53 o 1 21 1 24.36 37.74 12.39 o 2 21 1 498.01 456.05 41.50 o -2 22 1 57.29 56.52 15.80 o -1 22 1 106.04 123.14 20.83 o 0 22 1 16.09 25.55 13.35 o 1 22 1 83.79 109.07 24.49 o 2 22 1 1126.44 1070.97 120.09 o -2 23 1 6.42 -9.00 13.52 o -1 23 1 6.86 -5.64 18.87 o 0 23 1 0.11 3.12 11.00 o 1 23 1 264.94 250.20 25.27 o -1 24 1 78.35 59.82 20.47 o 0 24 1 0.36 10.86 17.11 o 1 24 1 691.39 633.65 49.49 o -1 25 1 149.25 209.24 36.51 o 0 25 1 5.89 68.32 23.80 o 1 25 1 2.75 -0.23 12.47 o -1 26 1 2.40 -2.55 18.10 o 0 26 1 391.36 430.63 43.76 o 1 26 1 556.68 723.45 61.23 o 0 27 1 116.39 229.37 40.69 o -3 0 2 52.80 46.48 33.44 o -2 0 2 3676.36 2946.32 200.84 o -1 0 2 1190.65 449.56 42.28 o 0 0 2 1064.15 866.52 32.48 o 1 0 2 491.23 535.37 44.44 o 2 0 2 832.59 884.06 70.64 o 3 0 2 107.42 51.80 42.04 o -3 1 2 1.77 -17.38 17.38 o -2 1 2 931.71 716.00 38.26 o -1 1 2 40297.58 70062.43 2246.02 o 0 1 2 55.05 121.57 6.36 o 1 1 2 0.00 22.03 10.64 o 2 1 2 169.35 80.58 23.14 o 3 1 2 48.51 23.85 27.12 o -3 2 2 0.47 2.99 21.27 o -2 2 2 267.03 203.30 21.32 o -1 2 2 11915.74 15402.51 500.48 o 0 2 2 1138.40 1189.84 31.17 o 1 2 2 228.59 170.51 16.87 o 2 2 2 95.09 62.56 15.83 o 3 2 2 191.90 70.76 52.09 o -3 3 2 127.11 158.07 32.21 o -2 3 2 305.17 482.80 31.61 o -1 3 2 43.32 37.69 9.15 o 0 3 2 6907.78 9729.66 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