#------------------------------------------------------------------------------ #$Date: 2017-02-22 05:50:20 +0200 (Wed, 22 Feb 2017) $ #$Revision: 192435 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/53/1545308.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_1545308 _cell_angle_alpha 90.000 _cell_angle_beta 96.165 _cell_angle_gamma 90.000 _cell_length_a 3.8091 _cell_length_b 10.2616 _cell_length_c 11.9768 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file hb4114Isup2.hkl _cod_data_source_block I _shelx_title ' L66 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 58.86 _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 3 0 0 11.46 8.84 1.18 o 4 0 0 3.70 4.33 0.98 o 1 1 0 0.73 1.01 0.29 o 2 1 0 187.91 181.77 3.95 o 3 1 0 6.43 5.14 0.52 o 4 1 0 0.01 -0.06 0.31 o 1 2 0 63.85 72.56 0.72 o 2 2 0 119.68 127.00 1.43 o 3 2 0 6.85 7.50 0.52 o 4 2 0 8.45 8.54 0.44 o 1 3 0 40.68 37.49 0.34 o 2 3 0 132.61 139.94 1.41 o 3 3 0 0.20 0.48 0.28 o 4 3 0 1.02 1.12 0.39 o 0 4 0 613.01 637.94 8.43 o 1 4 0 0.11 0.13 0.10 o 2 4 0 7.52 7.65 0.31 o 3 4 0 58.69 59.77 0.99 o 4 4 0 5.56 4.66 0.72 o 1 5 0 18.43 18.52 0.33 o 2 5 0 102.97 105.27 1.32 o 3 5 0 17.69 19.22 0.95 o 4 5 0 2.61 4.05 1.17 o 0 6 0 76.97 93.21 1.79 o 1 6 0 74.24 71.38 0.76 o 2 6 0 1.57 1.37 0.24 o 3 6 0 15.73 14.53 0.83 o 4 6 0 0.16 1.42 1.28 o 1 7 0 11.12 8.68 0.58 o 2 7 0 306.42 311.31 3.01 o 3 7 0 3.48 3.41 0.97 o 4 7 0 2.44 4.13 1.00 o 0 8 0 392.43 367.61 7.99 o 1 8 0 150.23 149.06 2.02 o 2 8 0 2.13 2.86 0.39 o 3 8 0 0.01 -0.03 0.93 o 1 9 0 62.74 63.58 1.39 o 2 9 0 66.11 64.51 1.28 o 3 9 0 13.97 15.33 1.53 o 0 10 0 226.14 221.89 3.92 o 1 10 0 37.05 35.22 1.16 o 2 10 0 0.06 0.26 0.60 o 3 10 0 2.67 3.31 1.50 o 1 11 0 13.71 16.37 1.19 o 2 11 0 0.09 -0.39 0.48 o 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