#------------------------------------------------------------------------------ #$Date: 2019-05-25 07:53:46 +0300 (Sat, 25 May 2019) $ #$Revision: 215528 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242954.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_2242954 _cell_angle_alpha 90.000 _cell_angle_beta 99.063 _cell_angle_gamma 90.000 _cell_length_a 10.7486 _cell_length_b 5.1925 _cell_length_c 6.8302 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.6281 _cod_data_source_file hb7818pyruvicsup3.hkl _cod_data_source_block pyruvic _shelx_title ' m18187 : space group P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.19 _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 2 0 0 776.83 721.49 13.41 o 3 0 0 107.77 98.78 1.18 o 4 0 0 2298.04 2354.54 40.92 o 5 0 0 1299.89 1334.64 17.68 o 6 0 0 72.51 68.80 0.95 o 7 0 0 340.29 306.26 2.85 o 8 0 0 30.43 29.30 0.58 o 9 0 0 136.61 127.83 1.66 o 10 0 0 60.63 60.78 1.14 o 11 0 0 17.11 21.16 0.61 o 12 0 0 2.76 5.26 0.42 o 13 0 0 348.21 352.01 4.84 o 14 0 0 17.69 19.12 0.89 o 15 0 0 5.80 5.85 0.68 o 16 0 0 0.32 0.75 0.92 o 1 1 0 109.74 108.97 0.79 o 2 1 0 8.43 5.32 0.12 o 3 1 0 173.00 169.21 1.27 o 4 1 0 2202.25 2194.38 31.87 o 5 1 0 398.43 421.53 3.13 o 6 1 0 58.59 67.82 0.69 o 7 1 0 201.01 185.38 1.50 o 8 1 0 178.85 178.35 1.49 o 9 1 0 636.84 636.64 4.61 o 10 1 0 11.93 10.53 0.30 o 11 1 0 14.58 13.69 0.38 o 12 1 0 1.59 2.11 0.24 o 13 1 0 51.28 51.91 0.90 o 14 1 0 53.48 53.66 1.08 o 15 1 0 9.94 9.36 0.63 o 16 1 0 7.59 9.28 1.09 o 0 2 0 600.83 580.44 8.94 o 1 2 0 29.16 29.08 0.34 o 2 2 0 169.27 166.98 1.16 o 3 2 0 217.49 208.19 1.47 o 4 2 0 212.24 235.09 1.66 o 5 2 0 178.92 191.46 1.64 o 6 2 0 78.03 85.21 0.80 o 7 2 0 140.41 139.43 1.39 o 8 2 0 0.30 0.46 0.12 o 9 2 0 92.40 87.27 1.17 o 10 2 0 33.21 34.68 0.72 o 11 2 0 10.30 9.46 0.42 o 12 2 0 2.37 2.10 0.26 o 13 2 0 14.63 14.41 0.55 o 14 2 0 9.34 9.95 0.55 o 15 2 0 25.42 26.15 1.12 o 1 3 0 47.79 49.56 0.50 o 2 3 0 5.37 5.04 0.16 o 3 3 0 114.15 119.82 0.95 o 4 3 0 57.93 59.47 0.63 o 5 3 0 0.18 0.62 0.12 o 6 3 0 0.43 0.35 0.12 o 7 3 0 4.38 3.67 0.19 o 8 3 0 41.11 42.38 0.72 o 9 3 0 15.58 15.03 0.52 o 10 3 0 5.10 5.48 0.38 o 11 3 0 0.19 0.38 0.19 o 12 3 0 6.72 8.31 0.47 o 13 3 0 9.98 10.69 0.64 o 14 3 0 1.06 0.37 0.35 o 15 3 0 2.51 3.03 0.86 o 0 4 0 3.38 5.14 0.44 o 1 4 0 7.55 7.12 0.23 o 2 4 0 52.25 57.98 0.72 o 3 4 0 3.55 3.37 0.19 o 4 4 0 51.12 55.58 0.71 o 5 4 0 41.35 35.99 0.57 o 6 4 0 12.95 13.24 0.36 o 7 4 0 6.20 5.82 0.29 o 8 4 0 99.80 99.89 1.24 o 9 4 0 9.06 10.52 0.47 o 10 4 0 3.07 1.89 0.30 o 11 4 0 21.22 22.97 0.75 o 12 4 0 20.84 21.73 0.84 o 13 4 0 3.57 3.63 0.75 o 1 5 0 201.81 199.55 1.90 o 2 5 0 3.37 4.78 0.29 o 3 5 0 22.53 21.39 0.51 o 4 5 0 10.23 10.77 0.42 o 5 5 0 76.33 70.33 1.08 o 6 5 0 32.21 32.70 0.71 o 7 5 0 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17.23 0.44 o -9 2 2 10.87 9.18 0.28 o -8 2 2 86.00 87.48 0.98 o -7 2 2 35.27 30.52 0.47 o -6 2 2 310.93 309.84 2.27 o -5 2 2 14.41 15.01 0.25 o -4 2 2 124.77 142.04 1.04 o -3 2 2 91.65 96.69 0.84 o -2 2 2 170.58 179.34 1.07 o -1 2 2 120.27 124.71 0.82 o 0 2 2 112.33 125.81 0.87 o 1 2 2 16.45 16.39 0.25 o 2 2 2 721.08 743.60 4.22 o 3 2 2 87.17 92.63 0.76 o 4 2 2 0.07 0.18 0.09 o 5 2 2 312.83 300.04 2.27 o 6 2 2 147.86 144.48 1.40 o 7 2 2 825.82 802.40 5.93 o 8 2 2 4.28 4.72 0.26 o 9 2 2 1.14 0.51 0.15 o 10 2 2 3.72 3.27 0.28 o 11 2 2 80.57 87.12 1.29 o 12 2 2 76.42 76.54 1.25 o 13 2 2 14.86 15.05 0.94 o 14 2 2 26.72 26.36 1.48 o 15 2 2 29.92 29.90 2.03 o -15 3 2 0.45 1.58 0.75 o -14 3 2 5.68 5.97 0.54 o -13 3 2 5.19 6.34 0.49 o -12 3 2 0.97 0.78 0.21 o -11 3 2 1.49 0.76 0.20 o -10 3 2 0.32 0.18 0.15 o -9 3 2 1.85 2.98 0.19 o -8 3 2 13.52 16.39 0.37 o -7 3 2 56.95 48.94 0.68 o -6 3 2 0.89 1.10 0.13 o -5 3 2 8.62 6.82 0.24 o -4 3 2 6.38 5.91 0.19 o -3 3 2 40.47 40.08 0.47 o -2 3 2 87.78 73.40 0.75 o -1 3 2 2.46 3.37 0.12 o 0 3 2 0.22 0.29 0.07 o 1 3 2 118.64 121.36 1.08 o 2 3 2 0.94 2.63 0.16 o 3 3 2 86.70 88.61 0.85 o 4 3 2 0.05 0.09 0.10 o 5 3 2 20.40 20.51 0.47 o 6 3 2 179.34 176.81 1.85 o 7 3 2 4.78 4.66 0.29 o 8 3 2 59.33 58.25 1.00 o 9 3 2 0.03 -0.21 0.21 o 10 3 2 11.79 11.88 0.43 o 11 3 2 29.85 30.43 0.84 o 12 3 2 3.51 4.17 0.54 o 13 3 2 17.17 16.60 0.91 o 14 3 2 4.73 3.47 1.13 o -14 4 2 4.37 3.98 1.07 o -13 4 2 13.90 13.56 1.21 o -12 4 2 1.80 1.79 0.41 o -11 4 2 15.21 16.22 0.58 o -10 4 2 1.84 1.96 0.26 o -9 4 2 0.89 0.74 0.23 o -8 4 2 0.70 0.43 0.19 o -7 4 2 45.47 39.01 0.64 o -6 4 2 2.27 1.62 0.13 o -5 4 2 44.58 44.36 0.71 o -4 4 2 8.66 9.81 0.40 o -3 4 2 87.63 84.86 1.12 o -2 4 2 125.68 128.16 1.40 o -1 4 2 86.99 84.83 0.86 o 0 4 2 73.49 75.82 0.94 o 1 4 2 59.37 61.38 0.75 o 2 4 2 1.53 0.59 0.14 o 3 4 2 23.34 24.69 0.56 o 4 4 2 43.12 42.83 0.72 o 5 4 2 86.21 87.41 1.20 o 6 4 2 41.90 42.94 0.83 o 7 4 2 98.03 99.33 1.42 o 8 4 2 0.72 0.36 0.19 o 9 4 2 0.31 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