#------------------------------------------------------------------------------ #$Date: 2018-02-02 09:12:48 +0200 (Fri, 02 Feb 2018) $ #$Revision: 206075 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021001.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_2021001 _cell_angle_alpha 93.387 _cell_angle_beta 92.165 _cell_angle_gamma 103.180 _cell_length_a 4.7089 _cell_length_b 9.6760 _cell_length_c 12.1952 _exptl_crystal_F_000 226.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file sj5545Isup2.hkl _cod_data_source_block I _shelx_title ' JK811a_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.58 _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 17.07 15.13 0.21 o 2 0 0 2.41 4.42 0.10 o 3 0 0 4.64 2.83 0.11 o 4 0 0 2.08 2.21 0.22 o 5 0 0 37.73 38.43 1.36 o -5 1 0 13.11 13.92 0.83 o -4 1 0 16.45 19.98 0.51 o -3 1 0 63.65 53.66 0.71 o -2 1 0 246.29 220.15 2.31 o -1 1 0 15.22 6.85 0.10 o 0 1 0 0.03 0.00 0.04 o 1 1 0 91.10 73.09 0.98 o 2 1 0 3.86 2.42 0.10 o 3 1 0 328.89 333.84 3.28 o 4 1 0 4.55 4.85 0.38 o 5 1 0 17.12 18.83 0.73 o -5 2 0 0.29 0.39 0.23 o -4 2 0 1.49 1.49 0.21 o -3 2 0 22.99 27.52 0.49 o -2 2 0 27.38 32.64 0.44 o -1 2 0 6518.56 5275.84 59.84 o 0 2 0 1230.73 1136.73 14.65 o 1 2 0 0.02 0.00 0.03 o 2 2 0 0.55 0.73 0.06 o 3 2 0 1.76 0.89 0.07 o 4 2 0 301.48 309.44 5.00 o 5 2 0 0.01 0.00 0.20 o -5 3 0 15.08 14.27 0.97 o -4 3 0 22.20 20.76 0.59 o -3 3 0 112.48 107.80 1.47 o -2 3 0 237.75 246.63 3.08 o -1 3 0 456.84 369.48 4.10 o 0 3 0 811.33 763.77 8.49 o 1 3 0 20.08 20.69 0.27 o 2 3 0 0.03 0.02 0.04 o 3 3 0 217.07 210.38 2.28 o 4 3 0 0.01 0.00 0.11 o -5 4 0 0.10 0.00 0.28 o -4 4 0 33.91 29.44 0.75 o -3 4 0 85.31 75.00 1.08 o -2 4 0 118.81 95.05 1.15 o -1 4 0 4.72 6.11 0.20 o 0 4 0 4.77 3.27 0.09 o 1 4 0 3.43 3.90 0.10 o 2 4 0 85.84 80.12 0.93 o 3 4 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