#------------------------------------------------------------------------------ #$Date: 2023-09-13 04:44:53 +0300 (Wed, 13 Sep 2023) $ #$Revision: 286318 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022859.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_2022859 _cell_angle_alpha 74.038 _cell_angle_beta 73.763 _cell_angle_gamma 72.703 _cell_length_a 7.4568 _cell_length_b 8.4174 _cell_length_c 12.8928 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7885 _cod_data_source_file jy2034Isup2.hkl _cod_data_source_block I _shelx_title ' 23sai_r048_2_g_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.96 _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 0 881.92 762.90 12.01 o 2 0 0 2928.99 2782.78 34.83 o 3 0 0 434.84 407.39 5.76 o 4 0 0 117.29 105.27 2.66 o 5 0 0 24.52 16.24 0.70 o 6 0 0 11.83 11.96 0.62 o 7 0 0 105.23 115.79 2.30 o 8 0 0 41.62 39.53 0.98 o -8 1 0 187.94 192.98 3.58 o -7 1 0 37.96 34.54 1.93 o -6 1 0 282.93 288.10 4.38 o -5 1 0 124.51 123.88 2.46 o -4 1 0 296.60 303.45 6.21 o -3 1 0 2644.84 2642.54 29.56 o -2 1 0 67.72 62.89 2.13 o -1 1 0 1544.22 1574.25 28.69 o 0 1 0 82.85 72.39 2.07 o 1 1 0 3160.03 2836.42 59.80 o 2 1 0 352.61 397.41 7.39 o 3 1 0 109.55 92.34 4.25 o 4 1 0 5.36 7.79 0.71 o 5 1 0 30.58 37.16 1.06 o 6 1 0 0.24 0.38 0.21 o 7 1 0 7.73 10.30 0.60 o 8 1 0 13.05 16.51 0.83 o -8 2 0 2.40 1.38 0.40 o -7 2 0 60.57 61.57 1.55 o -6 2 0 45.80 44.11 1.45 o -5 2 0 2.59 2.30 0.34 o -4 2 0 406.31 380.77 4.60 o -3 2 0 3.34 4.77 0.51 o -2 2 0 31.02 23.77 1.02 o -1 2 0 55.16 43.34 2.34 o 0 2 0 262.74 252.63 4.98 o 1 2 0 3859.63 3475.28 66.14 o 2 2 0 1316.12 1320.94 17.58 o 3 2 0 128.79 114.60 4.90 o 4 2 0 318.94 304.64 5.84 o 5 2 0 514.45 515.72 5.89 o 6 2 0 660.42 680.18 6.21 o 7 2 0 188.99 199.92 3.54 o 8 2 0 0.57 1.25 0.26 o 9 2 0 58.75 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344.06 4.71 o 5 4 9 336.60 342.26 4.57 o 6 4 9 8.11 7.41 0.57 o 7 4 9 1.97 2.53 0.34 o 8 4 9 5.93 7.03 0.46 o 9 4 9 0.32 0.45 0.24 o -4 5 9 0.07 0.29 0.15 o -3 5 9 0.15 0.39 0.21 o -2 5 9 9.70 15.76 0.80 o -1 5 9 101.80 96.51 2.48 o 0 5 9 498.88 483.08 7.15 o 1 5 9 24.78 27.87 0.96 o 2 5 9 606.25 601.39 8.21 o 3 5 9 43.01 37.23 1.69 o 4 5 9 30.38 27.76 1.35 o 5 5 9 268.42 285.52 3.77 o 6 5 9 2.05 3.37 0.34 o 7 5 9 244.17 274.47 4.10 o 8 5 9 37.44 40.03 0.99 o -3 6 9 160.65 180.03 3.95 o -2 6 9 100.07 100.73 2.34 o -1 6 9 357.55 344.49 8.03 o 0 6 9 16.38 17.60 0.82 o 1 6 9 36.90 40.35 1.26 o 2 6 9 362.97 365.84 5.47 o 3 6 9 81.06 83.76 2.11 o 4 6 9 149.99 150.68 2.36 o 5 6 9 1.47 1.61 0.24 o 6 6 9 122.06 130.78 2.30 o 7 6 9 29.20 28.80 1.02 o 8 6 9 41.34 43.57 1.04 o -3 7 9 14.41 14.58 1.13 o -2 7 9 40.95 44.76 4.44 o -1 7 9 0.71 2.22 0.30 o 0 7 9 155.70 150.06 3.10 o 1 7 9 22.55 22.75 1.12 o 2 7 9 13.82 14.98 0.92 o 3 7 9 46.17 42.10 1.29 o 4 7 9 16.83 16.24 0.69 o 5 7 9 82.26 85.27 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92.16 2.44 o 2 4 14 339.99 343.32 7.15 o 3 4 14 41.63 48.28 2.22 o 4 4 14 183.95 177.31 3.63 o 5 4 14 1.61 1.71 0.30 o 6 4 14 3.34 3.72 0.54 o -1 5 14 3.46 3.91 0.40 o 0 5 14 108.36 105.47 2.93 o 1 5 14 20.00 22.94 1.07 o 2 5 14 37.62 36.71 1.06 o 3 5 14 5.56 5.86 0.43 o 4 5 14 22.93 22.28 0.94 o 5 5 14 8.41 9.48 1.11 o 6 5 14 40.66 35.88 1.37 o 0 6 14 30.80 33.91 1.24 o 1 6 14 6.07 4.37 1.03 o 2 6 14 3.27 3.21 0.34 o 3 6 14 1.34 1.52 0.26 o 4 6 14 2.17 1.92 0.32 o 5 6 14 44.25 43.87 1.64 o 6 6 14 86.50 74.56 1.64 o 1 7 14 4.31 3.99 0.37 o 2 7 14 127.28 114.37 2.25 o 3 7 14 27.33 25.18 1.16 o 4 7 14 251.57 244.63 4.32 o 5 7 14 15.51 14.46 1.12 o 1 -1 15 61.35 55.66 1.55 o 2 -1 15 82.85 86.95 2.19 o 3 -1 15 0.17 0.28 0.20 o 0 0 15 4.85 6.15 0.67 o 1 0 15 17.62 20.61 0.99 o 2 0 15 2.73 2.62 0.32 o 3 0 15 64.93 67.26 2.15 o 4 0 15 0.50 0.60 0.15 o -1 1 15 43.20 37.81 1.46 o 0 1 15 1.68 0.49 0.21 o 1 1 15 3.90 4.39 0.38 o 2 1 15 2.77 2.69 0.35 o 3 1 15 15.96 15.94 0.78 o 4 1 15 5.07 4.53 0.31 o 5 1 15 1.90 2.00 0.40 o -1 2 15 6.38 3.46 0.35 o 0 2 15 154.93 159.02 3.54 o 1 2 15 85.53 95.53 3.02 o 2 2 15 22.00 23.82 1.06 o 3 2 15 59.01 62.35 2.51 o 4 2 15 64.96 65.20 2.93 o 5 2 15 27.01 24.55 2.19 o 0 3 15 13.29 13.76 2.47 o 1 3 15 8.24 5.76 0.49 o 2 3 15 1.81 1.86 0.34 o 3 3 15 70.70 69.94 3.70 o 4 3 15 65.89 60.08 3.59 o 5 3 15 39.88 30.30 1.48 o 0 4 15 0.14 0.95 0.29 o 1 4 15 76.25 73.58 3.89 o 2 4 15 1.81 2.27 0.36 o 3 4 15 31.45 29.63 1.13 o 4 4 15 19.40 19.65 1.09 o 5 4 15 0.02 0.59 0.36 o 1 5 15 0.02 0.38 0.16 o 2 5 15 0.24 0.40 0.23 o 3 5 15 1.32 1.37 0.28 o 4 5 15 1.61 1.50 0.29 o 5 5 15 22.12 17.67 3.19 o 2 6 15 31.54 28.96 1.49 o 3 6 15 28.25 22.97 2.44 o 4 6 15 100.49 83.90 11.99 o 5 6 15 100.40 82.47 2.88 o 2 1 16 168.51 131.23 3.85 o 1 2 16 124.03 90.77 2.80 o 2 2 16 4.50 5.30 0.46 o 3 2 16 1.91 1.57 0.22 o 4 2 16 3.87 3.85 0.49 o 1 3 16 30.18 30.68 1.53 o 2 3 16 60.30 56.54 2.77 o 3 3 16 0.45 0.86 0.42 o 4 3 16 12.55 10.65 0.51 o 2 4 16 25.83 21.13 0.75 o 3 4 16 50.43 47.67 1.50 o 4 4 16 3.73 3.69 0.51 o