#------------------------------------------------------------------------------ #$Date: 2019-03-14 05:34:48 +0200 (Thu, 14 Mar 2019) $ #$Revision: 214120 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108377.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_2108377 _cell_angle_alpha 90.000 _cell_angle_beta 99.115 _cell_angle_gamma 90.000 _cell_length_a 21.6777 _cell_length_b 5.6650 _cell_length_c 32.0878 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file xk5052l_leu_mal_275sup9.hkl _cod_data_source_block l_leu_mal_275 _shelx_title ' in C2/n No15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 -7 0 0.12 -1.87 20.82 o 3 -7 0 6.80 -10.49 17.01 o 0 -6 0 73.97 113.11 29.23 o 2 -6 0 134.84 119.59 22.51 o 4 -6 0 35.18 49.49 16.84 o 6 -6 0 86.86 73.11 18.46 o 8 -6 0 34.37 19.28 13.53 o 10 -6 0 44.79 34.98 13.52 o 12 -6 0 6.39 6.61 29.33 o 14 -6 0 0.60 6.09 23.12 o 1 -5 0 826.48 897.72 50.54 o 3 -5 0 1039.76 1086.71 54.95 o 5 -5 0 137.56 159.78 22.11 o 7 -5 0 887.59 1005.09 49.89 o 9 -5 0 468.52 552.99 34.58 o 11 -5 0 586.64 676.12 55.68 o 13 -5 0 26.58 5.03 26.61 o 15 -5 0 16.40 14.24 29.78 o 17 -5 0 12.98 41.24 24.57 o 0 -4 0 261.55 242.71 35.22 o 2 -4 0 2625.65 2908.71 80.09 o 4 -4 0 1005.29 1179.31 50.34 o 6 -4 0 527.56 524.74 42.70 o 8 -4 0 76.67 62.68 15.28 o 10 -4 0 187.61 213.21 24.36 o 12 -4 0 221.42 255.10 29.31 o 14 -4 0 230.52 260.52 27.54 o 16 -4 0 125.00 141.45 24.07 o 18 -4 0 42.85 54.04 15.59 o 20 -4 0 39.81 54.63 29.70 o 22 -4 0 4.85 34.44 28.37 o 1 -3 0 1843.18 1828.61 55.79 o 3 -3 0 7280.35 7512.80 138.43 o 5 -3 0 1545.52 1472.34 61.23 o 7 -3 0 2539.23 2655.11 82.08 o 9 -3 0 640.95 713.17 40.35 o 11 -3 0 5.14 19.86 10.05 o 13 -3 0 34.55 45.79 14.71 o 15 -3 0 259.34 273.02 33.18 o 17 -3 0 43.44 71.87 18.77 o 19 -3 0 26.08 55.15 19.78 o 21 -3 0 30.58 6.87 17.66 o 23 -3 0 6.68 0.20 17.13 o 0 -2 0 6975.51 6666.66 121.49 o 2 -2 0 541.78 606.73 32.89 o 4 -2 0 400.16 378.91 26.25 o 6 -2 0 688.68 616.03 38.90 o 8 -2 0 2239.36 2006.35 62.78 o 10 -2 0 7427.60 8058.30 170.75 o 12 -2 0 456.13 439.32 38.00 o 14 -2 0 187.62 212.93 30.85 o 16 -2 0 447.18 503.44 46.17 o 18 -2 0 598.21 641.21 58.47 o 20 -2 0 67.84 59.02 34.38 o 22 -2 0 2.69 30.39 20.40 o 24 -2 0 24.72 46.30 22.21 o 1 -1 0 3848.21 3125.62 52.72 o 3 -1 0 6108.29 5611.37 132.19 o 5 -1 0 6559.93 6134.64 131.83 o 7 -1 0 4410.24 4005.42 81.62 o 9 -1 0 4474.90 4370.79 96.37 o 11 -1 0 734.46 695.28 43.64 o 13 -1 0 1535.51 1803.90 76.18 o 15 -1 0 443.07 556.55 46.59 o 17 -1 0 48.96 61.55 19.22 o 19 -1 0 365.94 382.68 44.85 o 21 -1 0 20.77 13.88 20.91 o 23 -1 0 1.58 -20.32 20.32 o 25 -1 0 32.21 10.91 26.43 o 2 0 0 2622.14 2156.85 66.43 o 4 0 0 5026.71 4691.36 78.96 o 6 0 0 30755.10 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81.51 o 16 4 1 43.80 43.32 57.21 o 18 4 1 23.52 29.08 37.47 o 20 4 1 42.33 48.66 51.25 o -19 5 1 7.11 66.28 74.19 o -17 5 1 6.22 52.74 77.33 o -15 5 1 13.64 209.28 97.39 o -13 5 1 291.09 156.22 61.94 o -11 5 1 161.12 170.58 87.15 o 9 5 1 132.61 151.33 68.28 o 11 5 1 48.85 -46.09 46.09 o 13 5 1 1.43 -49.61 50.79 o 15 5 1 43.16 -25.92 50.73 o 17 5 1 9.73 -5.25 51.12 o 14 6 1 6.47 31.25 49.88 o -3 -7 2 32.54 51.97 20.75 o -1 -7 2 50.53 23.39 15.22 o 1 -7 2 9.61 9.49 18.49 o 3 -7 2 22.06 13.16 18.66 o -14 -6 2 15.38 -5.69 18.14 o -12 -6 2 19.65 -3.07 16.82 o -10 -6 2 68.81 42.63 18.53 o -8 -6 2 55.55 64.96 17.46 o -6 -6 2 53.96 49.91 16.23 o -4 -6 2 66.96 73.91 16.70 o -2 -6 2 120.64 91.26 19.64 o 0 -6 2 222.82 233.48 30.53 o 2 -6 2 49.78 43.91 16.77 o 4 -6 2 35.48 5.10 12.03 o 6 -6 2 54.08 44.44 17.43 o 8 -6 2 178.90 143.00 27.83 o 10 -6 2 0.45 13.70 25.78 o 12 -6 2 16.16 -1.35 23.79 o -19 -5 2 1.20 25.02 38.32 o -17 -5 2 5.90 -0.42 12.78 o -15 -5 2 118.21 172.66 23.99 o -13 -5 2 33.59 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