#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/24/2202490.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_2202490_Fobs loop_ _publ_author_name 'Kanazawa, Hitoshi' _publ_section_title ; N-Carboxy-DL-leucine anhydride ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1309 _journal_page_last o1311 _journal_volume 59 _journal_year 2003 _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 105.844 _cell_angle_gamma 90.000 _cell_length_a 9.8780 _cell_length_b 5.6400 _cell_length_c 15.4480 _exptl_crystal_F_000 335.95 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ci6257Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DL-Leucine_NCA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.29 _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 3541.80 3675.15 2.41 o 4 0 0 460.03 488.30 5.25 o 6 0 0 297.71 290.69 7.61 o 1 1 0 200.65 171.78 2.01 o 2 1 0 1198.13 1087.30 8.84 o 3 1 0 523.82 478.47 6.11 o 4 1 0 46.13 40.84 1.23 o 5 1 0 57.57 59.39 1.43 o 6 1 0 42.11 35.61 1.59 o 7 1 0 8.54 7.22 0.82 o 8 1 0 16.13 10.28 3.61 o 9 1 0 62.47 71.71 0.70 o 10 1 0 9.81 4.16 0.24 o 0 2 0 35.94 33.53 0.51 o 1 2 0 879.74 930.24 1.68 o 2 2 0 307.81 304.47 0.91 o 3 2 0 264.31 281.78 0.95 o 4 2 0 121.49 121.51 4.87 o 5 2 0 59.42 69.38 2.34 o 6 2 0 0.83 0.87 0.20 o 7 2 0 4.91 5.37 0.64 o 8 2 0 30.01 21.16 4.94 o 9 2 0 26.19 11.57 6.85 o 10 2 0 3.30 3.99 0.38 o 1 3 0 218.52 221.61 2.91 o 2 3 0 68.57 67.36 1.37 o 3 3 0 157.25 163.25 3.42 o 4 3 0 105.88 107.04 1.37 o 5 3 0 0.92 0.18 0.23 o 6 3 0 206.97 203.28 8.25 o 7 3 0 11.61 9.97 0.89 o 8 3 0 0.07 0.84 0.28 o 9 3 0 0.23 0.26 0.15 o 10 3 0 2.61 1.46 1.44 o 0 4 0 0.78 0.74 0.41 o 1 4 0 4.22 4.60 0.27 o 2 4 0 23.36 23.97 0.90 o 3 4 0 126.56 113.35 4.92 o 4 4 0 224.57 223.88 3.34 o 5 4 0 3.01 2.93 0.48 o 6 4 0 4.66 4.69 0.47 o 7 4 0 59.04 66.40 0.81 o 8 4 0 2.24 3.29 0.69 o 9 4 0 0.81 0.36 0.45 o 1 5 0 3.08 3.47 0.43 o 2 5 0 48.93 47.78 1.19 o 3 5 0 11.41 10.22 0.81 o 4 5 0 113.08 117.84 2.58 o 5 5 0 6.13 6.01 0.64 o 6 5 0 6.57 6.35 0.83 o 0 6 0 42.21 39.78 1.23 o 1 6 0 10.95 11.55 0.77 o 2 6 0 0.02 0.07 5.94 o 3 6 0 11.38 9.88 0.90 o 4 6 0 0.42 0.26 1.73 o 5 6 0 11.43 15.12 1.16 o -4 0 1 85.13 63.21 3.30 o -2 0 1 4849.23 5071.92 2.19 o 2 0 1 1493.87 1447.21 2.24 o 4 0 1 375.40 435.39 6.97 o 6 0 1 16.36 24.42 0.34 o 8 0 1 55.01 33.88 0.51 o -9 1 1 24.40 18.46 0.33 o -8 1 1 7.89 7.50 0.23 o -7 1 1 0.81 0.88 0.28 o -6 1 1 192.05 161.11 1.49 o -5 1 1 22.34 19.11 0.75 o -4 1 1 123.26 134.20 0.79 o -3 1 1 2026.47 1746.97 7.79 o -2 1 1 1201.59 998.74 8.18 o -1 1 1 2560.46 2160.97 6.06 o 0 1 1 457.49 380.97 2.23 o 1 1 1 2887.74 2727.44 13.94 o 2 1 1 314.68 297.35 1.66 o 3 1 1 9.06 9.16 0.23 o 4 1 1 306.46 311.52 14.41 o 5 1 1 109.25 114.60 5.35 o 6 1 1 59.11 57.69 2.35 o 7 1 1 19.58 19.67 1.53 o 8 1 1 77.07 62.71 8.77 o 9 1 1 62.41 65.23 1.98 o 10 1 1 29.31 26.71 0.54 o -10 2 1 22.87 28.67 0.59 o -9 2 1 0.57 1.31 0.32 o -8 2 1 69.15 49.45 0.82 o -7 2 1 135.56 138.81 6.22 o -6 2 1 59.89 61.02 4.72 o -5 2 1 64.73 78.13 4.03 o -4 2 1 66.97 67.66 3.92 o -3 2 1 145.60 173.46 4.22 o -2 2 1 114.77 109.44 0.59 o -1 2 1 1205.47 1145.78 20.39 o 0 2 1 523.22 538.23 10.15 o 1 2 1 39.00 43.53 1.11 o 2 2 1 0.36 0.93 0.39 o 3 2 1 263.57 261.23 3.40 o 4 2 1 336.49 380.67 2.54 o 5 2 1 21.54 22.01 0.60 o 6 2 1 0.55 0.19 0.14 o 7 2 1 6.79 6.25 0.54 o 8 2 1 1.86 2.42 0.33 o 9 2 1 14.29 9.84 2.58 o 10 2 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1 2 3931.46 3901.93 14.22 o 1 1 2 387.32 328.76 2.11 o 2 1 2 153.73 146.74 1.68 o 3 1 2 6.61 4.40 0.17 o 4 1 2 39.63 39.85 1.47 o 5 1 2 337.14 383.31 7.28 o 6 1 2 36.23 42.81 1.20 o 7 1 2 55.32 53.26 0.65 o 8 1 2 22.70 23.61 2.87 o 9 1 2 2.64 3.26 0.25 o 10 1 2 2.09 0.88 0.42 o -11 2 2 0.00 0.09 0.19 o -10 2 2 46.63 52.55 0.73 o -9 2 2 0.10 0.19 0.29 o -7 2 2 126.45 131.92 3.55 o -6 2 2 105.04 92.81 4.19 o -5 2 2 65.13 61.21 1.84 o -4 2 2 68.81 60.45 3.05 o -3 2 2 653.13 640.52 9.39 o -2 2 2 203.96 195.88 1.29 o -1 2 2 1448.21 1488.69 18.59 o 0 2 2 1667.47 1765.14 2.55 o 1 2 2 66.00 61.25 0.62 o 2 2 2 497.78 517.63 2.91 o 3 2 2 190.12 186.61 2.54 o 4 2 2 244.85 283.26 1.76 o 5 2 2 59.92 71.36 1.15 o 6 2 2 3.37 4.16 0.34 o 7 2 2 63.87 66.72 1.49 o 8 2 2 29.52 34.27 1.32 o 9 2 2 4.16 4.40 0.30 o 10 2 2 0.34 0.25 0.14 o -10 3 2 9.15 14.11 0.61 o -9 3 2 9.32 7.70 1.23 o -8 3 2 17.71 16.94 0.78 o -7 3 2 2.31 1.45 0.40 o -6 3 2 60.06 56.30 0.75 o -5 3 2 111.37 122.03 0.95 o -4 3 2 55.01 48.06 0.86 o -3 3 2 138.61 135.88 3.88 o -2 3 2 748.15 745.06 4.36 o -1 3 2 31.40 34.12 0.80 o 0 3 2 21.71 25.25 0.37 o 1 3 2 43.73 53.53 0.97 o 2 3 2 156.22 141.34 4.65 o 3 3 2 91.91 86.76 1.85 o 4 3 2 36.58 40.74 1.51 o 5 3 2 16.25 17.16 0.53 o 6 3 2 6.14 6.11 0.44 o 7 3 2 10.89 11.04 0.32 o 8 3 2 33.98 36.73 2.55 o 9 3 2 7.22 6.79 0.62 o -9 4 2 0.97 2.66 0.61 o -8 4 2 6.88 7.06 0.63 o -6 4 2 41.59 46.27 1.61 o -5 4 2 58.55 56.12 1.28 o -4 4 2 74.49 86.98 3.97 o -3 4 2 0.54 0.55 0.31 o -2 4 2 23.12 24.67 0.40 o -1 4 2 1.99 2.17 0.31 o 0 4 2 168.15 142.46 0.98 o 1 4 2 55.29 51.20 1.52 o 2 4 2 1.38 1.70 0.52 o 3 4 2 12.63 12.11 0.99 o 4 4 2 0.35 0.50 0.36 o 5 4 2 9.75 11.38 0.80 o 6 4 2 1.18 2.76 0.84 o 7 4 2 10.09 8.22 0.40 o 8 4 2 22.25 29.98 3.13 o -7 5 2 2.81 3.71 0.45 o -6 5 2 0.00 0.46 0.57 o -5 5 2 1.79 1.90 0.46 o -4 5 2 10.89 10.13 0.64 o -3 5 2 2.01 2.52 0.36 o -2 5 2 2.85 3.62 0.42 o -1 5 2 34.54 31.83 1.05 o 0 5 2 11.63 10.03 0.74 o 1 5 2 4.48 5.53 0.59 o 4 5 2 17.57 18.22 0.96 o 6 5 2 23.43 24.89 0.98 o 7 5 2 6.30 9.21 1.42 o -5 6 2 0.73 1.54 0.98 o -3 6 2 12.31 12.47 0.93 o -1 6 2 1.84 1.77 0.89 o 0 6 2 4.51 3.89 0.77 o 1 6 2 45.66 41.54 1.27 o 2 6 2 23.28 23.72 1.07 o 3 6 2 35.56 30.87 0.72 o 4 6 2 27.07 27.87 1.04 o -4 0 3 860.42 868.31 1.16 o -2 0 3 58.71 87.12 2.86 o 0 0 3 20.27 21.47 0.85 o 2 0 3 207.00 222.41 5.15 o 4 0 3 1375.48 1540.76 2.88 o 6 0 3 13.86 14.93 0.40 o 8 0 3 10.18 11.64 0.84 o 10 0 3 0.02 0.03 1.62 o -8 1 3 42.73 43.42 0.38 o -7 1 3 126.58 135.57 0.71 o -6 1 3 304.17 304.70 1.09 o -5 1 3 173.17 183.60 0.48 o -4 1 3 0.08 0.21 0.11 o -3 1 3 71.04 82.96 0.60 o -2 1 3 5915.86 6389.72 5.34 o -1 1 3 4203.61 4034.31 75.81 o 0 1 3 160.52 120.28 1.67 o 1 1 3 184.03 174.16 3.90 o 2 1 3 233.59 225.35 6.91 o 3 1 3 115.04 119.87 1.32 o 4 1 3 21.76 22.45 1.10 o 5 1 3 357.33 439.72 8.74 o 6 1 3 121.38 139.10 2.73 o 7 1 3 78.17 81.74 4.20 o 8 1 3 18.53 17.15 1.65 o 9 1 3 47.69 44.09 1.92 o 10 1 3 0.01 0.01 1.19 o -11 2 3 1.16 1.05 0.27 o -9 2 3 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13.14 o 0 0 4 692.53 600.21 6.22 o 2 0 4 19.71 27.70 1.28 o 4 0 4 1102.50 1296.82 6.84 o 6 0 4 304.14 331.02 2.66 o 8 0 4 56.57 60.71 1.76 o 10 0 4 3.09 2.40 0.40 o -8 1 4 100.39 95.10 4.00 o -7 1 4 15.77 18.63 0.28 o -6 1 4 63.58 67.64 0.73 o -5 1 4 20.75 22.44 0.34 o -4 1 4 97.61 86.76 1.07 o -3 1 4 79.74 70.15 0.51 o -2 1 4 4276.04 4161.10 13.72 o -1 1 4 365.24 353.68 3.79 o 0 1 4 97.92 84.30 1.13 o 1 1 4 2.87 4.10 0.24 o 2 1 4 135.10 139.16 1.42 o 3 1 4 0.02 0.03 1.11 o 4 1 4 19.20 20.80 0.73 o 5 1 4 6.26 7.65 0.29 o 6 1 4 0.22 0.28 0.17 o 7 1 4 154.62 151.29 8.47 o 8 1 4 78.81 81.43 1.25 o 9 1 4 0.85 1.19 0.23 o 10 1 4 0.48 0.51 0.26 o -11 2 4 8.25 1.78 1.18 o -10 2 4 0.35 0.83 0.25 o -8 2 4 12.09 12.72 0.44 o -7 2 4 1.63 1.26 0.25 o -6 2 4 10.24 10.48 0.61 o -5 2 4 62.72 60.68 0.54 o -4 2 4 63.70 63.46 1.37 o -3 2 4 218.54 225.69 2.02 o -2 2 4 13.65 14.40 0.35 o -1 2 4 209.28 222.37 1.05 o 0 2 4 139.68 147.23 2.26 o 1 2 4 59.76 59.79 0.70 o 2 2 4 508.60 523.05 8.62 o 3 2 4 97.88 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