#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180770 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/91/2009193.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_2009193_Fobs loop_ _publ_author_name 'Luger, P.' 'Weber, M.' _publ_section_title ; DL-Cysteine at 298K ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1882 _journal_page_last 1885 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.044 _cell_angle_gamma 90.000 _cell_length_a 9.8770 _cell_length_b 4.7370 _cell_length_c 12.8770 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.6836 _cod_data_source_file sk1312sup2.hkl _cod_data_source_block dlcys #BEGIN Tags that were not found in dictionaries: _shelx_title ' DL-Cystein 1. Kr. P21/a z=4 CCD' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.27 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -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 2 0 0 38.58 68.25 1.54 o 4 0 0 396.43 402.19 2.90 o 6 0 0 832.23 796.89 4.29 o 8 0 0 166.51 216.09 3.63 o 10 0 0 51.69 47.68 1.76 o 12 0 0 19.46 21.33 2.30 o 1 1 0 3465.71 3190.53 9.26 o 2 1 0 17.82 5.59 0.24 o 3 1 0 19.15 31.62 0.59 o 4 1 0 400.36 393.02 2.29 o 5 1 0 54.11 60.26 0.70 o 6 1 0 64.34 77.15 1.03 o 7 1 0 0.12 -0.42 0.42 o 8 1 0 0.04 -0.43 0.43 o 9 1 0 82.70 68.92 1.39 o 10 1 0 38.37 34.27 1.41 o 11 1 0 18.30 20.20 1.16 o 12 1 0 20.66 21.89 1.29 o 0 2 0 390.00 328.18 3.00 o 1 2 0 260.05 212.36 3.04 o 2 2 0 234.31 242.75 1.52 o 3 2 0 617.31 550.20 6.09 o 4 2 0 332.05 389.01 2.58 o 5 2 0 71.47 73.99 0.97 o 6 2 0 41.19 26.03 0.68 o 7 2 0 137.07 130.62 1.78 o 8 2 0 0.19 0.19 0.51 o 9 2 0 25.80 23.42 1.90 o 10 2 0 14.58 14.55 0.88 o 11 2 0 37.62 39.22 1.51 o 12 2 0 19.68 22.01 1.34 o 1 3 0 26.39 26.71 0.62 o 2 3 0 149.44 173.12 1.32 o 3 3 0 4.39 3.78 0.37 o 4 3 0 13.30 14.08 0.58 o 5 3 0 71.96 71.21 1.33 o 6 3 0 0.73 0.66 0.54 o 7 3 0 1.07 0.08 0.52 o 8 3 0 0.22 0.15 0.53 o 9 3 0 12.72 8.75 0.78 o 10 3 0 8.86 7.30 0.79 o 11 3 0 10.34 10.70 0.93 o 0 4 0 220.95 218.60 9.91 o 1 4 0 31.53 27.28 0.85 o 2 4 0 28.86 35.27 0.85 o 3 4 0 53.68 65.01 2.62 o 4 4 0 0.91 2.14 0.55 o 5 4 0 2.19 1.75 0.55 o 6 4 0 31.05 29.78 1.07 o 7 4 0 34.07 32.25 1.16 o 8 4 0 21.41 18.73 0.99 o 9 4 0 1.66 0.71 0.77 o 10 4 0 0.01 -0.11 0.82 o 1 5 0 2.00 1.11 0.51 o 2 5 0 40.06 43.19 1.32 o 3 5 0 1.97 0.60 0.54 o 4 5 0 7.45 6.73 0.72 o 5 5 0 1.98 1.23 0.63 o 6 5 0 30.03 31.16 1.72 o 7 5 0 10.85 11.36 1.09 o 8 5 0 4.77 3.80 0.97 o 0 6 0 16.45 15.95 2.02 o 1 6 0 16.66 15.42 1.30 o 2 6 0 14.40 16.88 1.18 o 3 6 0 6.10 8.84 1.02 o 4 6 0 19.30 15.74 1.40 o 5 6 0 0.71 -0.31 0.85 o 6 6 0 3.55 2.50 1.66 o -12 0 1 4.03 4.97 1.55 o -10 0 1 0.00 0.26 0.84 o -8 0 1 186.80 183.95 2.86 o -6 0 1 437.04 480.03 3.09 o -4 0 1 473.17 433.13 2.45 o -2 0 1 423.11 591.56 5.01 o 0 0 1 540.63 581.64 4.78 o 2 0 1 1943.05 2711.66 23.46 o 4 0 1 1852.60 1881.98 19.81 o 6 0 1 108.89 109.73 1.50 o 8 0 1 461.17 386.58 10.15 o 10 0 1 142.23 154.35 4.58 o 12 0 1 15.14 12.37 2.15 o -13 1 1 20.72 19.10 2.42 o -12 1 1 6.22 7.28 0.98 o -11 1 1 2.10 0.34 0.69 o -10 1 1 18.41 20.06 1.06 o -9 1 1 157.66 152.54 1.73 o -8 1 1 158.31 156.86 1.66 o -7 1 1 22.39 27.35 0.72 o -6 1 1 31.98 27.31 0.64 o -5 1 1 71.68 94.13 1.99 o -4 1 1 113.80 155.78 1.26 o -3 1 1 55.70 110.93 1.09 o -2 1 1 4546.63 4420.87 25.30 o -1 1 1 2163.35 2255.94 9.49 o 0 1 1 3.18 10.11 0.27 o 1 1 1 140.52 171.50 2.21 o 2 1 1 448.15 441.45 4.18 o 3 1 1 1690.46 1661.55 9.14 o 4 1 1 788.08 845.07 3.67 o 5 1 1 301.26 321.94 1.76 o 6 1 1 13.64 15.86 0.51 o 7 1 1 9.67 6.51 0.51 o 8 1 1 14.59 16.49 1.06 o 9 1 1 5.68 9.15 0.73 o 10 1 1 8.51 10.87 0.90 o 11 1 1 2.64 3.34 0.80 o 12 1 1 2.69 2.40 1.13 o -12 2 1 4.79 5.53 0.93 o -11 2 1 44.00 43.25 1.59 o -10 2 1 4.16 5.17 0.69 o -9 2 1 69.13 70.41 1.48 o -8 2 1 28.78 27.82 0.97 o -7 2 1 2.93 3.61 0.46 o -6 2 1 106.11 96.86 1.29 o -5 2 1 36.70 42.47 0.79 o -4 2 1 397.76 401.82 3.66 o -3 2 1 17.49 26.17 0.58 o -2 2 1 82.81 85.02 1.40 o -1 2 1 2627.18 2688.02 14.96 o 0 2 1 16.58 34.78 0.52 o 1 2 1 49.09 77.90 0.91 o 2 2 1 577.83 640.98 4.97 o 3 2 1 1034.88 1068.92 8.17 o 4 2 1 0.00 -0.17 0.27 o 5 2 1 334.44 314.16 2.11 o 6 2 1 43.08 61.73 1.20 o 7 2 1 35.80 42.20 1.09 o 8 2 1 1.25 1.05 0.52 o 9 2 1 11.00 10.65 1.09 o 10 2 1 0.03 -0.11 0.58 o 11 2 1 3.87 5.55 0.90 o 12 2 1 16.23 17.16 1.97 o -12 3 1 3.45 6.57 2.74 o -11 3 1 1.95 2.44 0.70 o -10 3 1 0.06 -0.36 0.62 o -9 3 1 0.05 4.35 2.83 o -8 3 1 0.15 0.59 0.53 o -7 3 1 2.52 0.92 0.53 o -6 3 1 3.48 2.23 0.55 o -5 3 1 73.01 62.08 1.14 o -4 3 1 0.87 1.00 0.43 o -3 3 1 110.55 119.19 1.87 o -2 3 1 396.42 412.42 2.11 o -1 3 1 7.25 7.99 0.47 o 1 3 1 275.93 310.33 2.60 o 2 3 1 261.81 215.46 2.45 o 3 3 1 61.84 60.51 0.79 o 4 3 1 60.84 61.31 1.19 o 5 3 1 9.29 5.78 0.60 o 6 3 1 60.04 64.51 1.37 o 7 3 1 23.26 22.79 0.91 o 8 3 1 0.05 -0.33 0.55 o 9 3 1 5.27 4.91 0.71 o 10 3 1 43.49 47.11 1.67 o 11 3 1 0.06 0.72 1.04 o -10 4 1 0.51 1.16 0.74 o -9 4 1 5.74 6.72 0.78 o -8 4 1 17.64 15.93 0.92 o -7 4 1 135.85 140.18 2.51 o -6 4 1 5.93 5.06 0.65 o -5 4 1 21.60 24.78 0.96 o -4 4 1 25.31 22.57 1.07 o -3 4 1 8.16 7.63 0.55 o -2 4 1 1.92 4.37 0.43 o -1 4 1 2.85 1.49 0.49 o 0 4 1 9.60 11.10 0.53 o 1 4 1 113.79 120.22 1.29 o 2 4 1 79.09 70.22 1.00 o 3 4 1 143.11 133.20 1.82 o 4 4 1 54.37 64.47 1.35 o 5 4 1 0.13 0.39 0.52 o 6 4 1 1.48 1.42 0.59 o 7 4 1 3.71 2.50 0.69 o 8 4 1 9.87 9.32 0.96 o 9 4 1 0.01 -0.21 0.77 o 10 4 1 16.82 14.58 2.15 o -8 5 1 18.57 20.49 1.33 o -7 5 1 1.86 0.79 0.68 o -6 5 1 0.44 0.22 0.63 o -5 5 1 11.31 17.03 0.93 o -4 5 1 30.05 28.65 1.06 o -3 5 1 4.58 3.64 0.64 o -2 5 1 7.57 8.65 0.72 o -1 5 1 37.05 31.84 0.83 o 0 5 1 11.11 10.79 1.07 o 1 5 1 41.49 50.36 1.28 o 2 5 1 36.76 38.30 1.26 o 3 5 1 11.83 14.54 0.97 o 4 5 1 0.80 0.69 0.66 o 5 5 1 2.66 3.61 0.82 o 6 5 1 1.15 0.83 0.77 o 7 5 1 1.12 1.55 0.83 o 8 5 1 4.35 3.26 1.58 o -6 6 1 1.43 1.65 1.53 o -5 6 1 0.68 0.84 0.85 o -4 6 1 12.17 16.45 1.18 o -3 6 1 2.87 1.73 0.81 o -2 6 1 1.85 2.10 0.87 o -1 6 1 8.78 9.52 1.25 o 0 6 1 0.84 1.32 1.43 o 1 6 1 3.05 2.99 0.87 o 2 6 1 21.96 22.89 1.32 o 3 6 1 1.50 0.42 0.83 o 4 6 1 3.99 2.62 0.87 o 5 6 1 13.12 13.87 1.21 o -12 0 2 7.45 7.89 1.75 o -10 0 2 96.01 77.60 2.14 o -8 0 2 117.24 106.90 1.74 o -6 0 2 0.13 -0.26 0.45 o -4 0 2 82.10 49.82 1.32 o -2 0 2 2087.89 1890.81 14.30 o 0 0 2 566.95 711.02 12.38 o 2 0 2 209.54 223.23 2.47 o 4 0 2 815.75 890.45 9.98 o 6 0 2 319.41 331.54 4.82 o 8 0 2 40.21 46.88 1.26 o 10 0 2 3.29 0.93 1.35 o 12 0 2 15.38 14.61 2.19 o -13 1 2 5.02 7.49 1.03 o -12 1 2 3.43 2.28 0.85 o -11 1 2 4.55 8.16 0.90 o -10 1 2 18.87 16.93 0.77 o -9 1 2 10.29 7.29 0.58 o -8 1 2 120.51 121.39 1.45 o -7 1 2 45.10 56.07 0.96 o -6 1 2 852.94 916.63 16.29 o -5 1 2 33.94 27.73 0.43 o -4 1 2 3.33 3.60 0.41 o -3 1 2 2244.16 2274.97 9.09 o -2 1 2 141.26 215.43 1.20 o -1 1 2 1954.24 2017.40 13.82 o 0 1 2 2606.04 2622.43 8.60 o 1 1 2 1248.75 1205.03 11.61 o 2 1 2 1723.48 1949.28 6.48 o 3 1 2 640.08 736.82 7.18 o 4 1 2 14.01 23.18 0.48 o 5 1 2 152.11 156.74 1.35 o 6 1 2 132.58 132.97 1.19 o 7 1 2 72.69 74.41 1.77 o 8 1 2 104.10 102.73 1.61 o 9 1 2 68.94 81.51 1.57 o 10 1 2 6.30 4.68 0.78 o 11 1 2 21.57 27.25 1.90 o 12 1 2 2.27 1.26 1.15 o -13 2 2 0.21 0.49 1.52 o -12 2 2 14.35 15.16 1.17 o -11 2 2 41.41 36.33 1.28 o -10 2 2 0.01 0.03 0.59 o -9 2 2 5.00 5.51 0.65 o -8 2 2 59.29 50.26 1.01 o -7 2 2 31.02 30.67 0.79 o -6 2 2 0.02 -0.05 0.43 o -5 2 2 240.87 242.59 2.41 o -4 2 2 161.96 151.59 1.36 o -3 2 2 19.84 25.20 0.48 o -2 2 2 19.08 28.45 0.51 o -1 2 2 237.94 296.16 3.14 o 0 2 2 442.56 549.54 3.47 o 1 2 2 14.40 15.00 0.55 o 2 2 2 24.12 16.55 0.43 o 3 2 2 136.73 149.65 1.32 o 4 2 2 17.79 12.30 0.35 o 5 2 2 0.06 0.18 0.36 o 6 2 2 50.91 51.22 1.26 o 7 2 2 4.52 6.06 0.60 o 8 2 2 9.50 6.49 0.65 o 9 2 2 13.53 12.15 0.80 o 10 2 2 21.62 22.66 1.05 o 11 2 2 28.53 26.82 1.68 o -12 3 2 0.63 0.76 1.19 o -11 3 2 9.41 8.66 0.87 o -10 3 2 121.90 115.40 2.30 o -9 3 2 40.89 37.61 1.20 o -8 3 2 108.29 112.86 2.32 o -7 3 2 0.75 2.26 0.55 o -6 3 2 65.97 53.96 1.03 o -5 3 2 0.37 0.06 0.42 o -4 3 2 173.66 149.77 1.23 o -3 3 2 217.49 219.81 1.53 o -2 3 2 0.57 0.40 0.35 o -1 3 2 43.72 49.80 1.07 o 0 3 2 9.81 15.76 1.02 o 1 3 2 30.94 31.99 0.62 o 2 3 2 374.27 352.48 6.19 o 3 3 2 93.51 83.88 1.10 o 4 3 2 12.71 10.98 0.66 o 5 3 2 3.86 4.52 0.58 o 6 3 2 33.59 42.04 1.11 o 7 3 2 17.26 12.06 0.76 o 8 3 2 74.68 80.86 1.63 o 9 3 2 14.19 10.60 0.96 o 10 3 2 4.54 3.81 0.86 o 11 3 2 0.36 0.82 1.12 o -11 4 2 4.42 1.02 1.81 o -10 4 2 5.86 6.01 0.81 o -9 4 2 12.67 14.25 0.96 o -8 4 2 3.80 3.84 0.69 o -7 4 2 12.78 12.85 0.84 o -6 4 2 15.36 18.38 0.91 o -5 4 2 9.87 12.23 0.76 o -4 4 2 32.27 34.41 1.10 o -3 4 2 22.25 21.80 0.75 o -2 4 2 7.33 6.69 0.46 o -1 4 2 143.49 151.40 4.59 o 0 4 2 0.20 -0.06 0.38 o 1 4 2 296.07 274.97 2.58 o 2 4 2 17.27 15.79 0.63 o 3 4 2 30.34 28.97 0.95 o 4 4 2 13.72 11.22 0.73 o 5 4 2 42.99 48.96 1.51 o 6 4 2 21.97 22.61 1.18 o 7 4 2 16.19 19.90 1.17 o 8 4 2 2.17 2.71 0.79 o 9 4 2 3.96 2.66 0.89 o -9 5 2 2.89 2.71 1.62 o -8 5 2 2.21 1.31 0.76 o -7 5 2 8.96 8.97 0.87 o -6 5 2 0.71 1.70 0.64 o -5 5 2 6.59 3.45 0.66 o -4 5 2 37.74 36.02 1.35 o -3 5 2 0.05 0.46 0.57 o -2 5 2 13.94 11.51 0.72 o -1 5 2 76.29 78.29 1.22 o 0 5 2 110.97 120.44 1.86 o 1 5 2 55.96 50.70 1.29 o 2 5 2 0.58 0.61 0.65 o 3 5 2 0.28 1.26 0.65 o 4 5 2 2.77 2.84 0.76 o 5 5 2 1.36 1.11 0.74 o 6 5 2 36.78 33.39 1.49 o 7 5 2 7.21 7.38 1.15 o -6 6 2 2.42 1.84 1.17 o -5 6 2 3.01 3.57 0.80 o -4 6 2 2.20 2.67 0.75 o -3 6 2 1.60 0.53 1.75 o -2 6 2 0.01 -1.05 1.05 o -1 6 2 3.51 4.48 1.17 o 0 6 2 19.25 20.06 1.44 o 1 6 2 8.35 7.08 1.29 o 2 6 2 1.79 1.82 0.87 o 3 6 2 0.15 -0.82 0.87 o 4 6 2 0.47 0.67 0.84 o -12 0 3 4.85 4.93 1.07 o -10 0 3 62.79 76.93 3.44 o -8 0 3 408.95 420.15 3.34 o -6 0 3 73.87 71.74 1.40 o -4 0 3 0.40 1.38 0.41 o -2 0 3 4909.18 5005.45 19.24 o 0 0 3 2133.44 1736.30 13.19 o 2 0 3 870.86 776.39 8.90 o 4 0 3 0.26 0.48 0.44 o 6 0 3 86.77 110.73 1.60 o 8 0 3 13.67 17.18 0.92 o 10 0 3 2.15 4.69 1.57 o 12 0 3 14.90 13.64 2.36 o -13 1 3 0.00 0.46 0.86 o -12 1 3 0.85 0.46 0.74 o -11 1 3 0.08 0.07 0.60 o -10 1 3 0.48 1.71 0.54 o -9 1 3 200.87 193.33 2.24 o -8 1 3 15.70 14.89 0.64 o -7 1 3 226.73 225.85 2.04 o -6 1 3 0.39 0.39 0.31 o -5 1 3 527.17 530.38 3.72 o -4 1 3 1143.72 1227.46 7.01 o -3 1 3 30.82 45.75 0.84 o -2 1 3 58.88 33.66 0.70 o -1 1 3 1656.12 1825.86 15.49 o 0 1 3 88.06 37.16 0.29 o 1 1 3 132.20 112.83 0.61 o 2 1 3 3613.59 3626.80 18.96 o 3 1 3 293.43 316.28 1.97 o 4 1 3 327.16 383.02 3.42 o 5 1 3 0.03 0.09 0.34 o 6 1 3 6.19 8.63 0.61 o 7 1 3 34.95 43.78 1.06 o 8 1 3 42.71 38.67 1.10 o 9 1 3 11.68 10.67 0.78 o 10 1 3 45.47 53.69 3.32 o 11 1 3 0.11 0.33 1.10 o -13 2 3 0.09 -0.22 1.16 o -12 2 3 6.52 6.96 1.00 o -11 2 3 20.59 17.47 0.99 o -10 2 3 0.90 1.62 0.77 o -9 2 3 0.72 0.87 0.48 o -8 2 3 0.01 0.40 0.55 o -7 2 3 218.58 206.43 2.56 o -6 2 3 65.11 76.22 1.14 o -5 2 3 256.33 261.87 2.16 o -4 2 3 2.54 5.67 0.39 o -3 2 3 260.14 250.31 2.81 o -2 2 3 35.39 43.68 0.78 o -1 2 3 671.89 637.10 5.40 o 0 2 3 152.95 191.64 1.13 o 1 2 3 391.33 359.13 4.44 o 2 2 3 4.80 2.03 0.38 o 3 2 3 152.77 146.87 1.59 o 4 2 3 164.62 139.48 1.75 o 5 2 3 101.34 106.18 1.21 o 6 2 3 43.56 44.30 1.07 o 7 2 3 2.55 3.43 1.16 o 8 2 3 39.13 31.56 1.04 o 9 2 3 10.46 12.17 0.94 o 10 2 3 0.07 -0.33 0.72 o 11 2 3 2.65 3.39 1.04 o -12 3 3 3.12 3.46 0.82 o -11 3 3 7.89 9.12 0.89 o -10 3 3 45.66 41.69 1.33 o -9 3 3 8.14 8.59 0.74 o -8 3 3 1.47 0.80 0.63 o -7 3 3 84.31 78.96 1.70 o -6 3 3 0.06 0.63 0.47 o -5 3 3 104.97 116.55 2.16 o -4 3 3 79.94 65.17 0.87 o -3 3 3 3.91 5.17 0.41 o -2 3 3 440.13 436.46 5.63 o -1 3 3 189.12 201.51 2.74 o 0 3 3 69.08 82.90 0.93 o 1 3 3 123.31 118.95 1.13 o 2 3 3 585.23 594.86 5.65 o 3 3 3 30.35 29.05 0.73 o 4 3 3 7.68 8.05 0.61 o 5 3 3 31.91 30.20 1.00 o 6 3 3 4.46 4.60 0.59 o 7 3 3 28.92 21.28 1.09 o 8 3 3 0.55 0.68 0.89 o 9 3 3 5.28 3.50 0.85 o 10 3 3 12.09 13.31 1.17 o -11 4 3 0.74 -0.27 1.10 o -10 4 3 9.79 8.80 0.91 o -9 4 3 10.42 11.41 0.87 o -8 4 3 10.77 10.21 0.83 o -7 4 3 91.72 82.50 1.95 o -6 4 3 0.52 0.73 0.60 o -5 4 3 0.03 0.11 0.48 o -4 4 3 17.08 23.43 0.80 o -3 4 3 0.51 0.91 0.46 o -2 4 3 57.21 53.02 0.91 o -1 4 3 1.91 2.97 0.42 o 0 4 3 42.58 44.82 0.96 o 1 4 3 3.52 2.46 0.48 o 2 4 3 1.30 2.00 0.46 o 3 4 3 27.35 27.89 1.14 o 4 4 3 8.46 8.57 0.83 o 5 4 3 31.33 30.15 1.29 o 6 4 3 21.73 20.51 1.29 o 7 4 3 8.36 8.77 0.93 o 8 4 3 4.01 2.85 0.79 o 9 4 3 2.43 4.54 1.13 o -9 5 3 15.85 18.65 1.65 o -8 5 3 17.32 19.07 1.09 o -7 5 3 0.00 0.02 0.71 o -6 5 3 0.14 0.44 0.61 o -5 5 3 32.97 32.86 1.30 o -4 5 3 7.73 6.17 0.71 o -3 5 3 0.48 0.71 0.51 o -2 5 3 64.34 68.35 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