#------------------------------------------------------------------------------ #$Date: 2018-03-30 05:46:02 +0300 (Fri, 30 Mar 2018) $ #$Revision: 207193 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/91/1549176.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_1549176 _cell_angle_alpha 93.396 _cell_angle_beta 92.812 _cell_angle_gamma 92.361 _cell_length_a 3.8342 _cell_length_b 5.5701 _cell_length_c 15.0346 _exptl_crystal_F_000 156.00 _reflns_d_resolution_high 0.8091 _cod_data_source_file hb4222Isup2.hkl _cod_data_source_block I _shelx_title ' JTM829_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.78 _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 1326.82 1350.90 40.38 o 2 0 0 72.17 78.57 2.72 o 3 0 0 57.09 66.35 2.72 o 4 0 0 37.77 40.38 1.81 o -4 1 0 4.04 4.90 1.04 o -3 1 0 0.19 0.42 0.40 o -2 1 0 136.89 129.45 4.16 o -1 1 0 410.49 433.94 14.17 o 1 1 0 411.68 439.23 13.31 o 2 1 0 5.25 4.92 0.95 o 3 1 0 0.57 0.85 0.45 o 4 1 0 2.32 2.35 0.91 o -4 2 0 2.29 1.63 0.63 o -3 2 0 4.03 9.32 1.27 o -2 2 0 456.12 477.52 14.58 o -1 2 0 52.63 50.12 1.81 o 1 2 0 126.02 117.34 2.21 o 2 2 0 125.87 118.21 2.51 o 3 2 0 4.04 5.05 0.86 o 4 2 0 1.47 1.11 0.36 o -4 3 0 1.78 1.99 0.72 o -3 3 0 2.78 1.85 0.43 o -2 3 0 1.35 1.37 0.47 o -1 3 0 68.21 73.14 2.63 o 0 3 0 72.25 69.16 2.44 o 1 3 0 21.87 26.16 1.36 o 2 3 0 16.98 16.53 0.91 o 3 3 0 135.12 146.55 2.86 o 4 3 0 9.79 9.27 0.58 o -3 4 0 3.47 3.75 0.75 o -2 4 0 6.48 8.00 0.87 o -1 4 0 1.25 0.33 0.44 o 0 4 0 89.97 97.71 2.10 o 1 4 0 22.10 23.00 1.08 o 2 4 0 26.77 26.92 1.18 o 3 4 0 0.00 0.19 0.41 o -3 5 0 13.64 12.49 0.91 o -2 5 0 4.04 3.75 0.78 o -1 5 0 15.50 18.52 1.18 o 0 5 0 46.01 49.14 1.39 o 1 5 0 6.34 5.91 0.87 o 2 5 0 0.48 1.07 1.13 o 3 5 0 4.88 4.98 0.63 o -2 6 0 37.19 33.23 1.63 o -1 6 0 257.26 253.07 4.60 o 0 6 0 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