#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:23:12 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205302 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020899.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_2020899 _cell_angle_alpha 90.000 _cell_angle_beta 96.540 _cell_angle_gamma 90.000 _cell_length_a 4.5031 _cell_length_b 6.5860 _cell_length_c 10.5724 _exptl_crystal_F_000 116.00 _reflns_d_resolution_high 0.8105 _cod_data_source_file sk3672Isup2.hkl _cod_data_source_block I _shelx_title ' 10552sad' _shelx_refln_list_code 4 _shelx_f_calc_maximum 30.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 1 0 0 260.06 242.82 8.52 o 2 0 0 22.77 21.50 0.54 o 3 0 0 6.29 7.04 0.18 o 4 0 0 32.28 34.12 1.37 o 5 0 0 19.51 26.27 4.04 o 1 1 0 940.98 749.89 28.95 o 2 1 0 49.28 48.53 0.86 o 3 1 0 0.20 0.28 0.01 o 4 1 0 0.50 0.42 0.03 o 5 1 0 0.30 0.30 0.04 o 0 2 0 374.38 402.46 12.86 o 1 2 0 34.89 32.21 0.48 o 2 2 0 32.63 34.59 0.64 o 3 2 0 0.61 0.94 0.03 o 4 2 0 0.44 0.42 0.07 o 5 2 0 4.07 3.98 0.14 o 1 3 0 104.95 109.34 2.28 o 2 3 0 421.24 468.79 12.58 o 3 3 0 17.04 15.52 0.36 o 4 3 0 30.85 33.00 0.56 o 5 3 0 3.00 2.83 0.14 o 0 4 0 80.30 76.95 2.11 o 1 4 0 60.03 59.17 1.23 o 2 4 0 1.00 1.07 0.03 o 3 4 0 19.54 19.15 0.56 o 4 4 0 0.64 0.77 0.04 o 1 5 0 10.45 10.21 0.20 o 2 5 0 43.70 44.91 1.01 o 3 5 0 5.51 5.23 0.14 o 4 5 0 0.06 0.10 0.02 o 0 6 0 25.15 26.60 0.60 o 1 6 0 37.62 40.45 0.80 o 2 6 0 33.74 32.63 0.77 o 3 6 0 4.72 5.43 0.21 o 1 7 0 0.36 0.41 0.02 o 2 7 0 0.33 0.53 0.11 o 0 8 0 3.43 2.79 0.26 o -5 1 1 7.79 8.39 0.23 o -4 1 1 2.04 2.09 0.07 o -3 1 1 0.76 0.53 0.02 o -2 1 1 124.07 120.60 2.22 o -1 1 1 847.98 932.19 50.94 o 0 1 1 222.70 207.51 10.02 o 1 1 1 0.18 0.24 0.01 o 2 1 1 110.95 114.69 1.92 o 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4.84 0.23 o -3 1 11 7.51 8.01 0.34 o -2 1 11 18.11 19.54 0.57 o -1 1 11 7.13 7.68 0.21 o 0 1 11 3.87 4.28 0.09 o 1 1 11 0.08 0.04 0.01 o 2 1 11 23.36 24.56 0.53 o -3 2 11 3.59 4.94 0.24 o -2 2 11 3.89 3.77 0.13 o -1 2 11 6.83 6.65 0.20 o 0 2 11 71.88 71.85 2.33 o 1 2 11 5.78 6.65 0.21 o 2 2 11 1.06 0.88 0.04 o -2 3 11 1.30 1.41 0.06 o -1 3 11 18.82 22.88 0.62 o 0 3 11 6.45 7.50 0.22 o 1 3 11 6.78 8.76 0.20 o -1 4 11 1.06 0.62 0.04 o 0 4 11 0.04 0.10 0.01 o -2 0 12 16.38 8.76 0.50 o -1 0 12 0.90 1.10 0.07 o 0 0 12 6.30 4.67 0.17 o 1 0 12 43.09 53.64 1.71 o -2 1 12 8.14 8.24 0.23 o -1 1 12 37.77 43.29 1.01 o 0 1 12 1.72 1.29 0.06 o 1 1 12 4.24 3.75 0.09 o -2 2 12 21.65 10.43 0.41 o -1 2 12 13.61 15.59 0.37 o 0 2 12 0.39 0.53 0.03 o 1 2 12 0.26 0.36 0.08 o -1 3 12 16.09 15.82 0.64 o