#------------------------------------------------------------------------------ #$Date: 2023-06-29 18:45:53 +0300 (Thu, 29 Jun 2023) $ #$Revision: 284692 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022787.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_2022787 _cell_angle_alpha 85.718 _cell_angle_beta 80.789 _cell_angle_gamma 89.152 _cell_length_a 6.8191 _cell_length_b 7.0735 _cell_length_c 10.4659 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.7054 _cod_data_source_file wm5681IIsup6.hkl _cod_data_source_block II _shelx_title ' comp2 c12_b2 re-integrated twin both domains taken' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.99 _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 13096.23 14376.31 81.71 o 2 0 0 6626.76 6868.64 47.15 o 3 0 0 7917.74 8406.67 57.36 o 4 0 0 5371.52 5430.68 126.69 o 5 0 0 757.86 673.50 50.50 o 6 0 0 17.34 75.74 21.74 o 7 0 0 10.05 10.99 18.88 o 8 0 0 190.43 210.15 32.64 o 9 0 0 2007.86 2063.13 159.97 o -9 1 0 1908.80 1812.48 100.93 o -9 1 0 964.50 640.14 139.63 o -8 1 0 2453.41 2424.52 109.25 o -7 1 0 6805.74 6740.70 215.93 o -7 1 0 3680.69 3755.39 205.50 o -7 1 0 3952.71 3910.37 240.98 o -6 1 0 7579.66 7714.77 216.98 o -6 1 0 5143.17 4981.61 139.20 o -6 1 0 5523.27 5171.74 258.49 o -5 1 0 3833.96 3698.35 141.79 o -5 1 0 4117.31 4095.54 141.56 o -5 1 0 6902.87 6369.71 319.27 o -4 1 0 1783.73 1792.72 47.05 o -4 1 0 1915.55 1761.72 83.28 o -4 1 0 8280.62 8234.16 328.38 o -3 1 0 2287.51 2320.28 49.42 o -3 1 0 2456.57 2495.67 88.19 o -3 1 0 9078.86 9473.34 307.43 o -2 1 0 4560.81 4585.07 35.76 o -2 1 0 4246.95 4494.89 59.59 o -1 1 0 1383.04 1386.66 25.86 o -1 1 0 1287.86 1303.33 20.24 o 0 1 0 12.78 12.54 1.30 o 0 1 0 11.90 23.72 3.24 o 1 1 0 543.26 538.52 15.25 o 1 1 0 505.87 523.46 16.15 o 2 1 0 2614.88 2728.37 30.93 o 2 1 0 2808.13 2868.29 47.68 o 3 1 0 7111.70 7066.66 84.85 o 3 1 0 6622.29 6862.73 53.92 o 4 1 0 6365.06 6661.58 156.73 o 4 1 0 6835.46 6826.65 92.78 o 5 1 0 2785.56 2775.60 139.94 o 5 1 0 2991.42 2874.84 97.26 o 6 1 0 2056.40 1946.34 157.85 o 6 1 0 2208.37 2212.82 95.97 o 7 1 0 6744.57 6722.62 226.27 o 7 1 0 3063.87 2934.23 179.25 o 7 1 0 2853.03 2952.92 209.64 o 8 1 0 2495.57 2740.59 150.46 o 9 1 0 944.30 938.16 168.86 o -9 2 0 606.45 665.88 77.96 o -8 2 0 522.88 571.58 69.80 o -8 2 0 486.90 442.46 78.63 o -7 2 0 99.58 93.42 19.63 o -7 2 0 92.73 107.28 33.39 o -6 2 0 214.75 212.46 37.55 o -6 2 0 199.97 236.30 36.65 o -5 2 0 452.95 480.71 31.80 o -5 2 0 486.42 517.47 59.13 o -4 2 0 2375.09 2307.82 61.05 o -4 2 0 2550.62 2463.47 32.46 o -3 2 0 7756.07 8137.12 101.85 o -3 2 0 8329.27 8310.61 91.40 o -2 2 0 5967.39 6085.32 61.27 o -2 2 0 6408.40 6207.71 77.97 o -1 2 0 2185.34 2038.17 22.26 o -1 2 0 2346.84 2276.89 46.89 o 0 2 0 20582.80 21473.58 122.87 o 0 2 0 22103.95 22282.16 131.27 o 1 2 0 6389.58 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379.16 46.07 o 4 6 0 353.82 325.44 48.91 o 5 6 0 59.10 82.64 20.54 o 5 6 0 55.03 45.35 23.55 o 6 6 0 107.22 74.86 30.57 o 6 6 0 115.15 142.22 40.12 o 7 6 0 8.52 70.01 42.08 o 7 6 0 7.94 -46.29 46.29 o -6 7 0 1574.05 1609.16 150.82 o -6 7 0 1465.73 1638.31 170.09 o -5 7 0 1147.83 1058.21 93.97 o -5 7 0 1232.66 1343.02 141.13 o -4 7 0 330.82 326.93 45.56 o -4 7 0 355.27 398.81 59.88 o -3 7 0 155.69 226.05 35.71 o -3 7 0 144.97 131.81 32.68 o -2 7 0 296.92 286.87 45.71 o -2 7 0 318.87 400.44 38.40 o -1 7 0 36.62 30.58 14.81 o -1 7 0 39.32 15.96 13.18 o 0 7 0 45.52 47.05 15.74 o 0 7 0 48.88 63.22 18.79 o 1 7 0 240.87 290.25 53.80 o 1 7 0 258.67 319.74 45.27 o 2 7 0 489.84 510.80 59.62 o 2 7 0 456.13 459.31 47.92 o 3 7 0 1314.42 1459.12 80.26 o 3 7 0 1411.56 1497.32 94.39 o 4 7 0 1854.22 1997.67 105.51 o 4 7 0 1726.62 1907.98 140.93 o 5 7 0 922.76 1005.55 91.62 o 5 7 0 859.26 845.51 104.64 o 6 7 0 668.08 714.95 99.62 o 6 7 0 622.11 530.41 79.22 o -5 8 0 200.01 160.82 26.23 o -5 8 0 214.79 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