#------------------------------------------------------------------------------ #$Date: 2023-03-14 05:09:47 +0200 (Tue, 14 Mar 2023) $ #$Revision: 281859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244221.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_2244221 _cell_angle_alpha 101.327 _cell_angle_beta 91.723 _cell_angle_gamma 113.563 _cell_length_a 6.1847 _cell_length_b 7.2575 _cell_length_c 8.1795 _exptl_crystal_F_000 225.00 _reflns_d_resolution_high 0.7686 _cod_data_source_file wm5668IIIsup4.hkl _cod_data_source_block III _shelx_title ' shelxt_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 79.01 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 694.89 733.40 27.75 o 2 0 0 5741.19 6145.74 282.39 o 3 0 0 236.98 246.04 40.09 o 4 0 0 534.57 558.62 32.12 o 5 0 0 8.58 8.43 12.67 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567.08 533.56 23.68 o -1 3 0 798.79 804.69 36.62 o 0 3 0 54.95 49.07 9.59 o 1 3 0 722.74 758.62 31.74 o 2 3 0 5.82 4.63 8.75 o 3 3 0 479.25 498.11 36.43 o 4 3 0 12.16 7.62 14.02 o 5 3 0 362.91 373.32 27.29 o -8 4 0 539.56 618.48 34.75 o -7 4 0 4.33 0.86 13.86 o -6 4 0 714.07 734.65 50.46 o -5 4 0 308.96 306.09 29.68 o -4 4 0 378.78 346.09 21.74 o -3 4 0 723.22 677.01 31.50 o -2 4 0 1541.95 1698.48 71.55 o -1 4 0 632.23 620.79 72.66 o 0 4 0 454.66 441.39 66.92 o 1 4 0 892.85 965.90 42.85 o 2 4 0 33.62 30.85 10.91 o 3 4 0 60.27 51.19 13.17 o 4 4 0 30.00 22.68 13.17 o 5 4 0 37.42 35.22 24.53 o -7 5 0 84.01 81.73 23.27 o -6 5 0 152.44 164.66 22.07 o -5 5 0 11.25 10.14 8.47 o -4 5 0 25.41 17.81 9.45 o -3 5 0 386.46 349.12 21.94 o -2 5 0 15.47 16.64 8.53 o -1 5 0 934.17 905.80 60.81 o 0 5 0 155.28 124.02 38.76 o 1 5 0 910.14 930.23 80.40 o 2 5 0 47.36 28.91 11.16 o 3 5 0 516.17 480.44 30.46 o 4 5 0 3.47 -0.79 21.89 o -7 6 0 533.60 400.50 139.15 o -6 6 0 117.93 128.90 19.29 o -5 6 0 423.52 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12.69 16.86 o 0 -7 2 105.54 96.07 19.02 o 1 -7 2 1.79 0.59 11.08 o 2 -7 2 189.67 165.30 18.41 o 3 -7 2 0.49 -0.61 11.12 o 4 -7 2 857.62 684.10 96.39 o 5 -7 2 269.05 255.99 24.27 o 6 -7 2 286.21 292.58 26.70 o 7 -7 2 352.67 379.47 30.66 o -3 -6 2 122.55 107.38 21.29 o -2 -6 2 721.98 809.83 50.56 o -1 -6 2 13.94 9.26 11.31 o 0 -6 2 1326.98 1426.85 40.95 o 1 -6 2 2.09 3.42 8.64 o 2 -6 2 261.63 224.45 27.89 o 3 -6 2 85.31 70.54 16.19 o 4 -6 2 242.60 244.24 18.29 o 5 -6 2 1.40 -3.55 11.53 o 6 -6 2 74.48 86.11 17.23 o 7 -6 2 80.19 85.92 20.81 o -4 -5 2 310.39 332.63 38.12 o -3 -5 2 9.14 7.89 15.64 o -2 -5 2 182.52 204.47 18.03 o -1 -5 2 7.28 9.15 9.54 o 0 -5 2 590.67 551.21 68.38 o 1 -5 2 243.98 232.88 22.25 o 2 -5 2 1273.23 1312.96 57.81 o 3 -5 2 827.47 873.33 39.99 o 4 -5 2 21.23 16.62 9.96 o 5 -5 2 350.07 367.69 24.10 o 6 -5 2 2.86 6.92 16.85 o 7 -5 2 340.08 419.47 29.95 o -5 -4 2 29.29 26.90 29.81 o -4 -4 2 276.70 274.11 20.94 o -3 -4 2 7.50 0.14 10.33 o -2 -4 2 117.58 125.35 12.89 o -1 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510.55 32.69 o -6 -1 2 59.95 60.06 16.00 o -5 -1 2 18.42 13.72 13.04 o -4 -1 2 3.08 3.24 8.87 o -3 -1 2 1236.62 1187.57 51.00 o -2 -1 2 27.63 29.28 8.14 o -1 -1 2 2342.19 2340.83 74.24 o 0 -1 2 1563.76 1658.36 141.92 o 1 -1 2 4920.84 4585.36 260.74 o 2 -1 2 333.20 325.20 15.19 o 3 -1 2 1262.01 1210.61 57.87 o 4 -1 2 129.79 136.79 16.43 o 5 -1 2 7.60 14.57 10.68 o 6 -1 2 59.21 76.16 21.76 o 7 -1 2 56.56 73.13 22.51 o -7 0 2 609.94 618.27 34.04 o -6 0 2 25.28 34.50 16.26 o -5 0 2 615.24 624.34 52.26 o -4 0 2 55.76 48.27 10.17 o -3 0 2 1371.45 1336.38 51.57 o -2 0 2 2928.54 3170.14 129.03 o -1 0 2 3401.64 3477.47 108.67 o 0 0 2 8.18 13.89 8.09 o 1 0 2 358.36 333.70 19.47 o 2 0 2 84.45 69.47 9.36 o 3 0 2 731.89 706.34 81.48 o 4 0 2 121.62 125.05 16.25 o 5 0 2 139.51 148.28 16.12 o 6 0 2 107.25 110.94 21.80 o 7 0 2 5.68 6.25 18.59 o -7 1 2 187.01 191.92 24.62 o -6 1 2 7.70 6.19 11.99 o -5 1 2 609.27 506.58 80.79 o -4 1 2 5.46 6.51 8.28 o -3 1 2 85.29 78.39 10.07 o -2 1 2 278.65 269.32 15.14 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