#------------------------------------------------------------------------------ #$Date: 2025-03-14 05:12:06 +0200 (Fri, 14 Mar 2025) $ #$Revision: 298435 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312786.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_2312786 _cell_angle_alpha 90.000 _cell_angle_beta 111.316 _cell_angle_gamma 90.000 _cell_length_a 12.3686 _cell_length_b 18.6993 _cell_length_c 13.2706 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8088 _cod_data_source_file jx3091zy-241018-3-100k_autosup5.hkl _cod_data_source_block zy-241018-3-100k_auto _shelx_title ' zy-241018-3-100k_auto_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.90 _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 10342.76 9871.28 176.10 o 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1583.67 1615.90 69.05 o 11 12 0 2977.28 3199.40 120.84 o 12 12 0 98.88 96.13 15.88 o 1 13 0 477.32 444.43 17.80 o 2 13 0 3302.84 3214.77 121.14 o 3 13 0 82.42 131.14 10.22 o 4 13 0 1962.32 1873.78 43.60 o 5 13 0 176.89 178.40 12.24 o 6 13 0 3726.14 3567.29 55.77 o 7 13 0 1577.19 1554.53 39.48 o 8 13 0 7495.31 7503.09 215.12 o 9 13 0 950.12 922.36 36.28 o 10 13 0 8814.11 9361.66 316.50 o 11 13 0 252.56 259.43 17.87 o 0 14 0 7022.89 6162.37 339.49 o 1 14 0 115.74 103.11 8.85 o 2 14 0 7586.93 6925.81 227.61 o 3 14 0 3629.29 3430.67 111.81 o 4 14 0 275.03 284.51 15.03 o 5 14 0 255.70 263.57 14.54 o 6 14 0 2192.87 2139.26 53.92 o 7 14 0 5516.83 5756.82 101.71 o 8 14 0 200.59 211.11 15.39 o 9 14 0 2432.20 2469.89 56.09 o 10 14 0 241.23 246.77 16.88 o 11 14 0 5095.16 5316.06 297.09 o 1 15 0 6894.75 5929.58 247.80 o 2 15 0 1013.88 889.83 34.00 o 3 15 0 24001.31 22742.92 641.72 o 4 15 0 1491.33 1404.08 35.51 o 5 15 0 4251.59 4227.44 115.56 o 6 15 0 2346.22 2343.15 56.39 o 7 15 0 1257.33 1267.24 46.80 o 8 15 0 327.73 355.54 16.75 o 9 15 0 94.49 93.52 14.08 o 10 15 0 27.12 34.80 8.98 o 0 16 0 2025.95 1927.22 118.71 o 1 16 0 120.73 120.36 10.37 o 2 16 0 7377.67 6789.42 288.87 o 3 16 0 2527.61 2295.09 54.46 o 4 16 0 844.00 833.41 27.27 o 5 16 0 6425.55 6322.92 152.83 o 6 16 0 3388.08 3254.92 269.14 o 7 16 0 27.63 36.49 7.03 o 8 16 0 422.71 429.82 20.22 o 9 16 0 397.73 425.88 23.83 o 10 16 0 52.74 61.28 8.94 o 1 17 0 3328.79 3102.07 121.67 o 2 17 0 3918.21 3658.96 141.54 o 3 17 0 809.09 757.20 34.60 o 4 17 0 852.11 863.77 29.35 o 5 17 0 1035.57 1017.80 65.78 o 6 17 0 398.07 375.19 16.53 o 7 17 0 1282.06 1315.59 31.65 o 8 17 0 3430.09 3559.68 89.91 o 9 17 0 308.89 307.52 17.24 o 0 18 0 2133.42 1969.90 131.55 o 1 18 0 89.06 100.42 9.78 o 2 18 0 1733.29 1584.68 54.51 o 3 18 0 220.49 205.51 20.43 o 4 18 0 270.57 217.96 15.55 o 5 18 0 4811.11 4789.25 123.50 o 6 18 0 72.53 76.00 8.55 o 7 18 0 4102.77 4111.38 116.08 o 8 18 0 554.95 517.26 25.10 o 1 19 0 521.65 492.25 33.42 o 2 19 0 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