#------------------------------------------------------------------------------ #$Date: 2024-02-01 05:12:54 +0200 (Thu, 01 Feb 2024) $ #$Revision: 289255 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023018.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_2023018 _cell_angle_alpha 90.000 _cell_angle_beta 93.854 _cell_angle_gamma 90.000 _cell_length_a 27.4898 _cell_length_b 5.9436 _cell_length_c 32.0473 _exptl_crystal_F_000 3280.00 _reflns_d_resolution_high 0.7720 _cod_data_source_file jw2002Isup3.hkl _cod_data_source_block I _shelx_title ' ms01as260520_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 924.14 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 4 0 0 73832.84 81897.27 1109.46 o 6 0 0 399107.56 404314.75 8052.39 o 8 0 0 6901.32 8356.03 284.79 o 10 0 0 90171.76 87696.23 1921.99 o 12 0 0 126058.87 128077.52 4269.62 o 14 0 0 32444.33 36182.11 956.03 o 16 0 0 130000.59 130441.41 2863.71 o 18 0 0 79862.41 80202.40 1907.60 o 20 0 0 1921.20 2027.87 187.08 o 22 0 0 146362.42 142483.16 4665.98 o 24 0 0 26056.48 27923.17 1489.91 o 26 0 0 943.77 1068.33 407.92 o 28 0 0 48629.31 51152.67 3646.83 o 30 0 0 13938.51 13722.56 1676.66 o 32 0 0 2.43 -123.09 443.43 o 34 0 0 13772.74 12685.79 1743.72 o 1 1 0 17742.15 18541.97 304.81 o 3 1 0 246750.95 254390.17 2740.24 o 5 1 0 61008.53 63289.39 1166.94 o 7 1 0 86955.55 90226.43 1324.55 o 9 1 0 74005.13 70744.47 1101.67 o 11 1 0 13579.08 14767.62 340.61 o 13 1 0 30345.36 28854.04 611.26 o 15 1 0 75612.78 75653.98 1346.17 o 17 1 0 86.18 181.36 46.55 o 19 1 0 63341.61 61089.08 1630.90 o 21 1 0 7285.32 7159.91 306.30 o 23 1 0 17.37 138.16 100.23 o 25 1 0 25021.73 26505.48 1251.42 o 27 1 0 801.85 842.89 238.67 o 29 1 0 51.79 451.00 294.10 o 31 1 0 5352.45 5848.35 777.73 o 33 1 0 3658.39 3171.74 664.28 o 0 2 0 26719.35 27098.27 945.29 o 2 2 0 1708.05 1399.11 58.64 o 4 2 0 163284.45 174295.78 2156.07 o 6 2 0 10153.34 10630.25 182.36 o 8 2 0 242547.94 247058.58 2935.80 o 10 2 0 14317.67 14098.48 280.03 o 12 2 0 62.02 114.40 28.75 o 14 2 0 33990.14 33235.76 628.28 o 16 2 0 5212.14 6019.28 247.64 o 18 2 0 11633.49 12108.02 392.35 o 20 2 0 35586.21 35819.79 1105.08 o 22 2 0 8652.35 8619.24 642.65 o 24 2 0 3619.00 3452.52 410.23 o 26 2 0 5108.04 4274.01 476.50 o 28 2 0 2315.42 2398.84 384.58 o 30 2 0 4874.21 5125.41 584.90 o 32 2 0 5.72 -144.07 274.17 o 1 3 0 5338.60 5452.13 161.78 o 3 3 0 83835.88 81348.16 986.60 o 5 3 0 9305.80 8047.44 153.71 o 7 3 0 1778.93 1739.72 74.92 o 9 3 0 31593.33 30715.33 487.43 o 11 3 0 74964.28 71584.48 1014.42 o 13 3 0 15859.77 15790.91 385.88 o 15 3 0 19973.84 20259.95 600.34 o 17 3 0 10112.38 9886.95 610.92 o 19 3 0 41452.47 42375.23 1212.12 o 21 3 0 601.65 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