#------------------------------------------------------------------------------ #$Date: 2016-06-18 04:42:04 +0300 (Sat, 18 Jun 2016) $ #$Revision: 183697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543485.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_1543485 _cell_angle_alpha 82.834 _cell_angle_beta 71.465 _cell_angle_gamma 85.478 _cell_length_a 7.2648 _cell_length_b 8.7228 _cell_length_c 8.9297 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.8003 _cod_data_source_file hg4007Isup2.hkl _cod_data_source_block I _shelx_title ' JTM592_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.64 _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 1051.99 884.59 15.27 o 2 0 0 688.50 652.18 15.82 o 3 0 0 163.99 161.13 2.51 o 4 0 0 3.59 3.64 0.76 o 5 0 0 0.71 0.67 0.24 o 6 0 0 21.41 21.80 0.68 o 7 0 0 57.26 63.18 1.29 o 8 0 0 1.31 0.87 0.17 o -8 1 0 7.84 6.43 0.30 o -7 1 0 90.89 102.90 1.90 o -6 1 0 1.56 2.31 0.32 o -5 1 0 31.09 29.70 0.65 o -4 1 0 11.70 13.09 0.59 o -3 1 0 106.17 127.23 2.48 o -2 1 0 119.84 157.14 4.55 o -1 1 0 6.56 3.55 0.10 o 0 1 0 324.55 367.23 6.48 o 1 1 0 916.49 854.24 13.92 o 2 1 0 1051.96 1012.19 16.68 o 3 1 0 348.78 339.92 11.24 o 4 1 0 553.07 550.44 12.86 o 5 1 0 27.88 30.45 0.69 o 6 1 0 171.74 187.71 2.93 o 7 1 0 0.06 0.33 0.24 o 8 1 0 12.07 10.31 0.41 o -8 2 0 7.81 8.23 0.44 o -7 2 0 13.52 14.94 0.59 o -6 2 0 23.62 19.54 0.65 o -5 2 0 3.12 3.06 0.36 o -4 2 0 334.00 344.17 6.05 o -3 2 0 148.60 136.42 2.72 o -2 2 0 410.57 426.36 8.87 o -1 2 0 233.32 216.25 2.97 o 0 2 0 140.53 132.02 1.94 o 1 2 0 433.64 418.78 9.44 o 2 2 0 827.53 781.90 21.07 o 3 2 0 197.94 198.00 4.08 o 4 2 0 0.85 0.63 0.25 o 5 2 0 22.16 29.90 0.68 o 6 2 0 62.11 66.39 1.23 o 7 2 0 6.38 7.93 0.67 o 8 2 0 5.73 5.45 0.46 o -8 3 0 3.08 2.52 0.31 o -7 3 0 0.47 0.45 0.25 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10 3.21 3.20 0.30 o 2 -2 10 12.68 12.69 0.44 o 3 -2 10 7.68 7.09 0.38 o 4 -2 10 19.97 19.77 0.93 o 5 -2 10 19.42 18.03 1.67 o 0 -1 10 0.10 0.23 0.17 o 1 -1 10 12.98 11.97 0.38 o 2 -1 10 0.85 2.15 0.27 o 3 -1 10 30.91 30.54 0.70 o 4 -1 10 23.56 21.97 0.67 o 5 -1 10 63.86 55.04 1.64 o -1 0 10 62.76 62.82 1.54 o 0 0 10 1.88 2.17 0.27 o 1 0 10 0.12 0.09 0.20 o 2 0 10 1.88 1.84 0.27 o 3 0 10 95.63 91.81 1.97 o 4 0 10 0.34 0.46 0.18 o 5 0 10 0.00 0.27 0.17 o 6 0 10 4.16 3.76 0.47 o -1 1 10 1.89 2.49 0.26 o 0 1 10 6.85 7.87 0.44 o 1 1 10 0.28 0.70 0.18 o 2 1 10 2.61 1.58 0.24 o 3 1 10 183.61 174.79 3.00 o 4 1 10 73.09 71.18 1.32 o 5 1 10 0.82 0.60 0.32 o 6 1 10 23.70 23.92 0.62 o -1 2 10 23.55 22.64 0.69 o 0 2 10 0.04 -0.16 0.18 o 1 2 10 17.28 13.06 0.44 o 2 2 10 46.07 47.52 0.85 o 3 2 10 110.98 105.11 2.26 o 4 2 10 23.79 21.47 0.64 o 5 2 10 60.66 60.65 1.32 o 6 2 10 0.11 -0.07 0.17 o 0 3 10 1.75 2.03 0.27 o 1 3 10 2.42 2.33 0.32 o 2 3 10 7.84 7.94 0.41 o 3 3 10 3.99 4.37 0.42 o 4 3 10 0.77 0.85 0.31 o 5 3 10 5.97 6.82 0.38 o 6 3 10 30.00 30.07 0.83 o 0 4 10 44.02 48.32 1.82 o 1 4 10 0.22 0.02 0.20 o 2 4 10 0.19 0.26 0.22 o 3 4 10 2.17 1.96 0.42 o 4 4 10 0.31 0.01 0.23 o 5 4 10 36.33 35.27 1.53 o 1 5 10 2.51 1.50 0.28 o 2 5 10 5.40 5.59 0.39 o 3 5 10 7.44 9.14 0.40 o 4 5 10 3.10 2.56 0.36 o 5 5 10 49.94 56.23 2.00 o 3 6 10 0.66 -0.31 0.40 o 2 0 11 13.08 11.46 0.62 o 3 0 11 5.11 4.67 0.71 o 2 1 11 1.16 1.47 0.40 o 3 1 11 5.83 3.91 0.51 o 4 1 11 10.29 9.81 0.45 o 2 2 11 5.36 4.97 0.58 o 3 2 11 16.44 15.91 0.58 o 4 2 11 1.36 1.07 0.27 o 3 3 11 3.51 4.06 0.42 o