#------------------------------------------------------------------------------ #$Date: 2020-02-08 08:04:51 +0200 (Sat, 08 Feb 2020) $ #$Revision: 247978 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021972.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_2021972 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.1500 _cell_length_b 8.1500 _cell_length_c 13.0920 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7909 _cod_data_source_file ef3002Iasup2.hkl _cod_data_source_block Ia _shelx_title ' exp_3451 in P6(3)mc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, 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 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482.30 537.23 54.50 o -2 8 -6 399.41 423.34 45.18 o -1 8 -6 222.46 238.16 35.22 o -4 9 -6 228.88 227.02 41.82 o -3 9 -6 170.87 174.03 34.61 o -2 9 -6 164.58 162.07 31.07 o 0 1 -5 31.26 43.21 5.80 o 0 2 -5 1366.48 1438.46 33.81 o -1 3 -5 99.83 96.71 7.98 o 0 3 -5 371.29 370.27 18.66 o -1 4 -5 19.14 20.01 3.45 o 0 4 -5 277.50 266.90 13.05 o -2 5 -5 13.18 10.58 3.26 o -1 5 -5 141.50 132.54 8.08 o 0 5 -5 17.77 13.91 6.12 o -2 6 -5 66.73 66.13 6.01 o -1 6 -5 9.92 49.72 16.00 o 0 6 -5 0.87 3.35 10.69 o -3 7 -5 5.39 8.84 5.21 o -2 7 -5 49.98 72.48 20.79 o -1 7 -5 13.81 34.40 9.69 o 0 7 -5 0.74 -9.87 11.02 o -3 8 -5 10.20 1.05 11.37 o -2 8 -5 1.69 -4.94 13.64 o -1 8 -5 3.72 2.80 13.05 o -4 9 -5 0.83 23.41 16.49 o -3 9 -5 6.16 35.81 20.20 o -2 9 -5 2.19 18.42 15.63 o 0 0 -4 32752.24 31284.67 554.43 o 0 1 -4 11302.24 11675.06 179.65 o -1 2 -4 9103.86 9166.40 90.66 o 0 2 -4 7688.75 7938.41 74.86 o -1 3 -4 6360.58 6378.87 74.97 o 0 3 -4 6118.04 6017.50 121.30 o -2 4 -4 8226.05 8288.76 122.32 o -1 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13.88 o -3 10 -1 2.68 22.27 18.85 o 0 1 0 23207.04 23878.60 395.20 o -1 2 0 23011.96 22349.21 937.04 o 0 2 0 16558.39 16914.48 149.97 o -1 3 0 10752.28 10704.45 121.15 o 0 3 0 10252.27 10091.63 191.54 o -2 4 0 20857.89 20005.57 268.44 o -1 4 0 9564.69 9394.02 79.88 o 0 4 0 6605.20 6312.34 102.60 o -2 5 0 9006.54 9150.08 138.76 o -1 5 0 5109.59 4974.83 100.90 o 0 5 0 2396.40 2390.28 67.48 o -3 6 0 3583.23 3517.53 124.03 o -2 6 0 3030.40 3000.13 55.43 o -1 6 0 1877.29 1804.09 38.05 o 0 6 0 2488.80 2431.50 75.12 o -3 7 0 1208.98 1237.43 31.24 o -2 7 0 1260.99 1176.38 35.47 o -1 7 0 1314.38 1367.53 45.37 o 0 7 0 1231.16 1281.47 76.79 o -4 8 0 897.67 956.79 46.34 o -3 8 0 683.30 699.14 33.61 o -2 8 0 666.00 655.66 32.99 o -1 8 0 589.51 609.24 33.56 o 0 8 0 351.97 348.30 43.73 o -4 9 0 506.38 472.94 29.97 o -3 9 0 367.75 366.51 26.65 o -2 9 0 221.71 236.80 22.26 o -1 9 0 127.65 121.90 20.63 o -5 10 0 222.37 241.15 40.47 o -4 10 0 151.89 164.62 20.75 o -3 10 0 90.34 105.68 19.70 o 0 1 1 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