#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/15/2201566.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_2201566_Fobs loop_ _publ_author_name 'Yapp, Donald T. T.' 'Steed, Jonathan W.' 'Houghton, Peter J.' _publ_section_title ; 4-Hydroxy-N-methylproline ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o988 _journal_page_last o989 _journal_volume 58 _journal_year 2002 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.684 _cell_angle_gamma 90.000 _cell_length_a 6.6709 _cell_length_b 5.7814 _cell_length_c 8.8881 _exptl_crystal_F_000 156.00 _reflns_d_resolution_high 0.7714 _[local]_cod_data_source_file ob6161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vf2p21 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 51.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 -5 0 107.10 109.64 5.25 o 3 -5 0 202.53 213.16 7.19 o 0 -4 0 269.17 274.77 10.80 o 1 -4 0 39.79 39.62 1.89 o 2 -4 0 62.92 64.31 1.78 o 3 -4 0 24.63 22.86 1.80 o 1 -3 0 71.77 70.63 2.94 o 2 -3 0 136.05 144.89 4.07 o 4 -3 0 64.05 57.58 3.62 o 5 -3 0 97.14 95.38 4.39 o 0 -2 0 396.64 375.12 9.63 o 1 -2 0 85.76 81.06 2.36 o 2 -2 0 58.04 54.83 1.65 o 3 -2 0 24.62 24.09 1.04 o 4 -2 0 23.98 24.72 1.00 o 5 -2 0 69.07 73.73 4.30 o 1 -1 0 2656.37 2675.10 78.36 o 2 -1 0 168.26 157.42 3.86 o 3 -1 0 196.67 194.46 3.74 o 4 -1 0 50.30 51.44 1.52 o 5 -1 0 17.13 15.21 1.35 o 6 -1 0 8.81 8.70 1.51 o 7 -1 0 29.49 25.84 2.34 o 1 0 0 264.81 213.27 10.25 o 2 0 0 10.28 9.04 0.37 o 3 0 0 18.78 20.95 0.64 o 4 0 0 335.87 335.57 8.72 o 5 0 0 11.31 14.06 1.25 o 6 0 0 112.05 113.92 4.91 o 7 0 0 0.92 1.00 0.15 o 1 1 0 2655.59 2785.26 62.33 o 2 1 0 168.21 157.44 4.65 o 3 1 0 196.45 190.26 4.80 o 4 1 0 50.21 51.19 1.28 o 5 1 0 17.01 15.62 0.68 o 6 1 0 8.84 8.48 0.62 o 7 1 0 29.41 22.59 2.27 o 0 2 0 397.09 370.27 9.87 o 1 2 0 85.81 80.74 2.20 o 2 2 0 58.01 55.15 1.40 o 3 2 0 24.67 23.68 0.79 o 4 2 0 24.09 24.83 1.02 o 5 2 0 69.15 68.03 2.08 o 6 2 0 12.24 11.71 1.01 o 1 3 0 71.93 69.59 3.55 o 2 3 0 136.06 140.73 3.22 o 3 3 0 45.34 44.32 1.37 o 4 3 0 64.04 59.70 3.35 o 5 3 0 97.26 101.91 6.65 o 6 3 0 43.00 44.76 1.45 o 7 3 0 3.10 1.94 0.87 o 0 4 0 269.16 262.40 8.08 o 1 4 0 39.75 38.82 1.51 o 2 4 0 62.91 64.19 1.73 o 3 4 0 24.65 22.55 0.97 o 4 4 0 327.95 341.76 9.21 o 5 4 0 10.82 10.64 0.88 o 1 5 0 9.73 9.33 1.15 o 2 5 0 106.83 105.98 2.68 o 3 5 0 202.26 204.56 4.93 o 4 5 0 17.47 18.10 1.01 o 5 5 0 29.57 29.54 3.24 o 0 6 0 12.77 9.13 1.41 o 1 6 0 20.15 19.25 1.57 o 2 6 0 25.67 25.99 1.43 o 3 6 0 0.33 0.48 0.65 o 4 6 0 9.81 9.22 1.50 o 5 6 0 10.47 7.74 1.37 o 1 7 0 5.54 5.41 1.62 o 3 7 0 3.37 2.59 1.23 o 2 -6 1 30.34 30.54 2.27 o 3 -6 1 2.94 2.52 0.60 o -3 -5 1 13.52 12.93 0.78 o -1 -5 1 14.15 12.25 1.23 o 0 -5 1 56.55 61.28 4.02 o 1 -5 1 4.04 4.61 0.65 o 2 -5 1 175.50 171.36 6.64 o -2 -4 1 2.13 1.59 0.18 o -1 -4 1 9.20 8.72 1.02 o 0 -4 1 66.67 74.43 1.97 o 1 -4 1 92.62 91.39 2.68 o 2 -4 1 6.38 5.51 0.63 o -5 -3 1 28.65 21.69 2.29 o -4 -3 1 84.31 88.10 5.62 o -3 -3 1 288.41 305.75 8.80 o -2 -3 1 239.15 243.56 6.84 o -1 -3 1 104.29 103.35 4.81 o 0 -3 1 34.08 34.33 1.23 o 1 -3 1 139.56 147.33 3.49 o 2 -3 1 120.69 118.20 3.23 o 3 -3 1 19.18 21.59 1.04 o 4 -3 1 134.91 131.04 6.98 o 5 -3 1 4.11 3.54 0.89 o -6 -2 1 94.64 92.16 5.28 o -5 -2 1 143.30 156.29 5.54 o -4 -2 1 528.06 529.64 11.58 o -3 -2 1 114.61 117.87 2.26 o -2 -2 1 215.44 235.58 6.38 o -1 -2 1 75.58 76.63 1.68 o 0 -2 1 1151.96 1157.38 24.30 o 1 -2 1 250.98 254.02 6.40 o 2 -2 1 508.70 519.25 12.58 o 3 -2 1 44.21 42.14 1.51 o 4 -2 1 19.52 19.38 1.52 o 5 -2 1 121.48 121.04 6.43 o -7 -1 1 8.49 7.08 0.97 o -6 -1 1 35.22 38.59 1.79 o -5 -1 1 31.68 30.08 1.41 o -4 -1 1 141.20 141.66 3.59 o -3 -1 1 372.60 378.90 7.36 o -2 -1 1 885.31 862.74 14.49 o -1 -1 1 98.81 92.50 3.95 o 0 -1 1 836.24 527.29 273.54 o 1 -1 1 650.61 599.34 14.61 o 2 -1 1 669.18 667.30 13.95 o 3 -1 1 232.76 239.88 5.63 o 4 -1 1 97.57 93.23 2.81 o 5 -1 1 11.57 13.40 1.41 o 6 -1 1 139.22 143.89 7.98 o -7 0 1 74.53 75.34 2.66 o -6 0 1 5.36 5.89 0.57 o -5 0 1 1.27 1.62 0.36 o -4 0 1 0.75 0.41 0.23 o -3 0 1 217.82 205.08 6.44 o -2 0 1 153.58 154.14 4.26 o -1 0 1 1197.72 836.31 333.89 o 2 0 1 395.70 397.73 7.93 o 3 0 1 53.18 48.57 1.16 o 4 0 1 36.43 38.62 1.17 o 5 0 1 149.82 140.62 3.92 o 6 0 1 1.29 1.83 0.30 o 7 0 1 70.47 61.41 4.43 o -7 1 1 8.52 6.70 0.85 o -6 1 1 35.30 35.41 2.17 o -5 1 1 31.57 30.16 1.20 o -4 1 1 141.32 137.63 6.95 o -3 1 1 372.67 372.71 12.08 o -2 1 1 885.82 879.05 22.30 o -1 1 1 98.96 93.80 2.74 o 0 1 1 837.27 773.06 16.19 o 1 1 1 651.22 600.51 15.57 o 2 1 1 669.29 550.31 207.94 o 3 1 1 232.71 231.89 5.58 o 4 1 1 97.78 93.78 2.62 o 5 1 1 11.59 11.52 0.70 o 6 1 1 139.10 132.18 6.80 o -6 2 1 94.64 94.52 3.13 o -5 2 1 143.25 147.50 5.42 o -4 2 1 527.59 534.51 15.26 o -3 2 1 114.61 113.97 2.68 o -2 2 1 215.52 229.41 7.40 o -1 2 1 75.47 77.49 1.67 o 0 2 1 1152.07 1188.87 24.89 o 1 2 1 250.97 247.88 5.66 o 2 2 1 508.97 526.68 11.01 o 3 2 1 44.14 43.36 1.12 o 4 2 1 19.55 18.30 0.62 o 5 2 1 121.40 121.22 4.36 o 6 2 1 0.17 0.17 0.43 o 7 2 1 22.26 25.93 2.67 o -7 3 1 70.89 68.42 4.80 o -6 3 1 42.43 40.17 1.96 o -5 3 1 28.58 28.30 3.82 o -4 3 1 84.15 85.11 5.52 o -3 3 1 288.14 291.81 8.41 o -2 3 1 238.80 242.69 4.69 o -1 3 1 104.27 105.29 2.05 o 0 3 1 33.89 35.91 1.69 o 1 3 1 139.72 147.18 3.38 o 2 3 1 120.72 120.64 2.54 o 3 3 1 19.14 19.88 0.62 o 4 3 1 134.78 129.56 2.73 o 5 3 1 4.10 3.51 0.58 o 6 3 1 75.76 78.19 3.56 o -5 4 1 5.74 4.19 1.92 o -4 4 1 18.38 16.49 0.83 o -3 4 1 41.78 40.73 1.28 o -2 4 1 2.11 1.81 0.30 o -1 4 1 9.14 9.57 0.49 o 0 4 1 66.65 73.79 2.02 o 1 4 1 92.47 90.26 1.85 o 2 4 1 6.41 6.00 0.43 o 3 4 1 203.44 194.43 4.62 o 4 4 1 24.32 25.67 0.98 o 5 4 1 16.51 17.16 1.47 o 6 4 1 22.93 20.96 2.43 o -5 5 1 12.05 10.78 1.41 o -4 5 1 4.13 3.37 0.81 o -3 5 1 13.55 14.72 0.95 o -2 5 1 8.53 7.39 0.81 o -1 5 1 14.20 13.08 0.94 o 0 5 1 56.48 60.21 2.08 o 1 5 1 4.05 3.84 0.38 o 2 5 1 175.53 175.83 4.29 o 3 5 1 20.32 18.63 0.79 o 4 5 1 9.11 8.69 0.79 o 5 5 1 1.79 2.46 1.02 o -4 6 1 19.41 20.31 1.54 o -3 6 1 4.98 4.34 1.27 o -2 6 1 66.58 68.37 2.27 o -1 6 1 34.20 35.04 2.18 o 0 6 1 60.80 58.46 3.07 o 1 6 1 64.49 68.23 3.52 o 2 6 1 30.40 31.41 1.52 o 3 6 1 2.93 1.60 0.90 o 4 6 1 16.76 13.91 2.31 o -3 7 1 21.05 19.33 2.26 o -1 7 1 50.62 47.08 4.46 o 1 7 1 5.17 4.13 1.34 o 1 -6 2 15.35 16.54 1.39 o 2 -6 2 19.11 18.21 1.47 o 3 -6 2 31.72 27.58 2.69 o -2 -5 2 35.65 35.47 2.85 o 0 -5 2 22.54 22.07 1.49 o 1 -5 2 44.94 46.60 2.61 o 2 -5 2 132.11 141.32 6.56 o -5 -4 2 5.15 4.75 0.40 o -4 -4 2 134.97 143.79 6.65 o -2 -4 2 69.81 77.33 4.49 o -1 -4 2 53.11 56.31 2.29 o 0 -4 2 61.86 61.70 1.80 o 1 -4 2 21.14 20.30 1.87 o 2 -4 2 145.70 149.14 5.46 o -6 -3 2 12.36 9.48 1.41 o -5 -3 2 11.82 12.51 0.99 o -4 -3 2 99.22 97.30 3.03 o -3 -3 2 158.85 162.41 3.41 o -2 -3 2 444.42 464.75 9.20 o -1 -3 2 41.07 40.77 0.96 o 0 -3 2 33.80 31.97 0.93 o 1 -3 2 29.65 26.42 1.59 o 2 -3 2 77.88 71.11 3.35 o 3 -3 2 142.68 141.42 7.58 o 4 -3 2 34.98 36.33 2.01 o 5 -3 2 51.27 49.99 3.82 o -7 -2 2 25.67 31.57 2.60 o -6 -2 2 6.01 3.84 0.64 o -5 -2 2 155.31 149.78 4.51 o -4 -2 2 19.24 17.03 0.78 o -3 -2 2 48.25 48.08 1.21 o -2 -2 2 118.65 117.36 2.17 o -1 -2 2 205.41 201.56 4.03 o 0 -2 2 157.04 156.11 2.85 o 1 -2 2 349.32 346.67 12.51 o 2 -2 2 47.25 48.56 1.62 o 3 -2 2 130.51 133.26 4.05 o 5 -2 2 3.41 2.49 0.80 o -8 -1 2 48.65 53.45 3.89 o -7 -1 2 40.53 43.19 3.17 o -6 -1 2 175.45 174.74 5.05 o -5 -1 2 4.54 4.50 0.44 o -4 -1 2 29.68 26.88 0.90 o -3 -1 2 76.69 81.26 1.76 o -2 -1 2 270.46 280.35 4.93 o -1 -1 2 143.37 135.16 2.46 o 0 -1 2 1053.54 991.91 27.38 o 1 -1 2 708.45 718.71 16.73 o 2 -1 2 917.86 941.29 19.53 o 3 -1 2 13.54 13.80 0.60 o 4 -1 2 26.57 27.06 1.00 o 5 -1 2 10.44 10.42 0.81 o 6 -1 2 20.95 19.98 1.38 o -7 0 2 63.37 66.39 2.34 o -6 0 2 0.05 0.09 0.32 o -5 0 2 51.26 47.89 1.86 o -4 0 2 79.68 77.13 2.28 o -3 0 2 19.91 20.68 0.88 o -2 0 2 833.34 816.90 20.04 o -1 0 2 205.31 199.82 3.52 o 0 0 2 156.03 136.49 4.11 o 1 0 2 97.66 83.64 1.62 o 2 0 2 732.55 718.84 15.11 o 3 0 2 315.10 310.89 6.15 o 4 0 2 40.10 42.18 0.99 o 5 0 2 22.57 23.90 0.97 o 6 0 2 8.16 9.27 0.73 o -7 1 2 40.56 41.37 2.13 o -6 1 2 174.98 169.71 6.73 o -5 1 2 4.54 4.51 0.45 o -4 1 2 29.72 27.73 0.96 o -3 1 2 76.69 81.70 1.85 o -2 1 2 269.75 277.91 6.64 o -1 1 2 143.36 136.89 2.26 o 0 1 2 1052.98 1005.20 25.99 o 1 1 2 708.32 707.13 19.12 o 2 1 2 917.59 920.01 23.79 o 3 1 2 13.43 13.47 0.66 o 4 1 2 26.58 26.64 1.00 o 5 1 2 10.42 11.43 0.62 o 6 1 2 20.94 23.81 1.37 o -7 2 2 25.48 26.81 1.59 o -6 2 2 5.99 5.55 0.65 o -5 2 2 155.00 154.42 5.49 o -4 2 2 19.21 18.69 0.94 o -3 2 2 48.47 49.40 3.65 o -2 2 2 118.76 119.15 2.32 o -1 2 2 205.87 205.29 5.85 o 0 2 2 157.12 156.01 3.70 o 1 2 2 348.57 344.34 7.55 o 2 2 2 47.14 47.32 1.19 o 3 2 2 130.40 138.74 2.97 o 4 2 2 50.24 52.90 1.73 o 5 2 2 3.45 3.13 0.90 o 6 2 2 18.82 20.87 1.50 o 7 2 2 1.61 0.42 0.89 o -7 3 2 32.42 34.61 2.03 o -6 3 2 12.31 11.14 1.08 o -5 3 2 11.81 12.68 1.04 o -4 3 2 99.31 98.61 3.36 o -3 3 2 158.93 156.77 3.61 o -2 3 2 445.07 478.94 9.48 o -1 3 2 41.11 41.61 0.99 o 0 3 2 33.79 31.04 0.80 o 1 3 2 29.70 27.90 0.90 o 2 3 2 77.78 70.89 1.93 o 3 3 2 142.70 140.96 3.22 o 4 3 2 35.01 33.29 0.97 o 5 3 2 51.37 50.53 2.22 o 6 3 2 20.26 17.78 2.01 o -6 4 2 0.71 -0.11 0.70 o -5 4 2 5.14 2.99 1.01 o -4 4 2 134.87 138.76 5.26 o -3 4 2 97.19 96.55 2.32 o -2 4 2 69.74 70.08 4.78 o -1 4 2 53.19 54.85 1.73 o 0 4 2 61.79 63.83 1.85 o 1 4 2 21.11 21.65 0.75 o 2 4 2 145.53 143.75 3.36 o 3 4 2 27.87 24.03 1.35 o 4 4 2 28.63 24.60 1.67 o 5 4 2 14.27 13.60 1.71 o -5 5 2 25.93 19.21 1.98 o -4 5 2 0.55 0.20 0.53 o -3 5 2 3.84 4.19 0.54 o -2 5 2 35.56 35.73 3.07 o -1 5 2 47.06 47.18 1.71 o 0 5 2 22.50 24.10 1.87 o 1 5 2 44.90 47.02 1.47 o 2 5 2 132.07 137.16 3.33 o 3 5 2 6.03 6.99 0.72 o 4 5 2 64.16 64.34 3.56 o 5 5 2 10.56 9.83 1.31 o -5 6 2 2.57 2.94 1.20 o -4 6 2 5.29 5.03 1.35 o -3 6 2 11.51 10.52 1.19 o -2 6 2 22.73 24.67 2.50 o -1 6 2 99.00 103.14 6.69 o 0 6 2 5.70 5.52 1.52 o 1 6 2 15.36 18.32 1.81 o 2 6 2 19.09 19.19 1.56 o 3 6 2 31.65 34.27 2.88 o 4 6 2 38.45 38.54 3.46 o -1 7 2 29.92 28.19 2.78 o 1 7 2 43.31 48.02 3.90 o 2 7 2 64.54 65.06 5.51 o 1 -6 3 1.64 1.71 1.77 o 2 -6 3 70.41 82.41 4.21 o 3 -6 3 5.76 4.11 0.89 o 0 -5 3 37.58 36.73 2.47 o 1 -5 3 61.38 59.89 3.45 o 2 -5 3 23.64 24.14 1.71 o -5 -4 3 77.07 74.87 2.75 o -4 -4 3 3.05 3.50 0.35 o -3 -4 3 1.08 1.06 0.39 o -2 -4 3 33.81 35.31 1.32 o -1 -4 3 42.30 40.26 1.24 o 0 -4 3 75.23 77.08 2.62 o 1 -4 3 98.92 98.78 3.39 o 4 -4 3 27.58 30.02 1.94 o -7 -3 3 2.49 3.93 1.46 o -6 -3 3 3.04 3.44 0.97 o -5 -3 3 164.61 163.55 5.64 o -4 -3 3 100.35 98.44 2.57 o -3 -3 3 131.13 136.19 3.39 o -2 -3 3 14.83 14.01 0.54 o -1 -3 3 194.74 199.43 3.74 o 0 -3 3 64.12 65.05 1.42 o 1 -3 3 129.22 133.02 3.64 o 2 -3 3 148.12 162.86 4.94 o 3 -3 3 90.06 98.51 5.18 o 4 -3 3 8.19 6.69 0.70 o -8 -2 3 52.55 53.94 3.86 o -7 -2 3 4.34 4.81 1.18 o -6 -2 3 162.42 165.86 5.27 o -5 -2 3 6.95 6.24 0.71 o -4 -2 3 78.86 82.54 2.43 o -3 -2 3 58.53 57.60 2.22 o -2 -2 3 1460.06 1552.71 22.72 o -1 -2 3 12.49 13.41 0.46 o 0 -2 3 88.85 88.77 1.72 o 1 -2 3 137.07 145.54 3.39 o 2 -2 3 553.59 573.94 19.97 o 3 -2 3 72.76 74.95 4.21 o 4 -2 3 18.84 22.43 1.06 o 5 -2 3 4.68 3.99 0.67 o 6 -2 3 54.19 55.27 3.57 o -7 -1 3 94.31 99.33 6.31 o -6 -1 3 17.81 15.05 1.06 o -5 -1 3 57.62 55.91 1.81 o -4 -1 3 55.88 53.73 1.60 o -3 -1 3 349.32 371.22 6.66 o -2 -1 3 113.01 114.65 1.78 o -1 -1 3 807.92 799.84 12.51 o 0 -1 3 9.26 8.38 0.50 o 1 -1 3 216.23 230.15 4.12 o 2 -1 3 75.15 78.78 1.51 o 3 -1 3 38.67 38.94 0.86 o 4 -1 3 78.20 80.49 2.18 o 5 -1 3 36.25 36.50 2.24 o 6 -1 3 13.84 11.71 1.16 o -8 0 3 7.57 10.01 1.29 o -7 0 3 17.82 19.56 0.93 o -6 0 3 5.02 5.10 0.43 o -5 0 3 6.00 7.07 0.39 o -4 0 3 56.34 58.90 1.80 o -3 0 3 338.05 349.35 7.02 o -2 0 3 316.16 318.08 6.08 o -1 0 3 174.58 183.62 3.14 o 0 0 3 8.73 7.29 0.21 o 1 0 3 32.88 37.96 0.93 o 2 0 3 17.52 17.04 0.55 o 3 0 3 46.10 47.29 1.26 o 4 0 3 10.17 10.27 0.37 o 5 0 3 44.10 46.57 1.68 o 6 0 3 0.69 0.46 0.32 o -7 1 3 94.40 97.39 3.79 o -6 1 3 17.86 15.80 1.02 o -5 1 3 57.75 55.92 1.69 o -4 1 3 55.88 52.34 1.70 o -3 1 3 349.28 359.18 9.13 o -2 1 3 112.99 115.22 3.11 o -1 1 3 808.79 813.71 34.57 o 0 1 3 9.26 8.00 0.59 o 1 1 3 216.16 224.36 5.79 o 2 1 3 75.18 75.42 3.00 o 3 1 3 38.89 38.28 1.81 o 4 1 3 78.08 77.51 3.03 o 5 1 3 36.30 36.65 2.34 o 6 1 3 13.84 11.87 0.90 o -7 2 3 4.37 3.71 0.84 o -6 2 3 162.41 154.04 8.75 o -5 2 3 6.98 6.98 1.00 o -4 2 3 79.00 83.44 5.27 o -3 2 3 58.52 61.97 2.24 o -2 2 3 1459.76 1551.20 55.38 o -1 2 3 12.49 13.60 0.34 o 0 2 3 88.69 89.66 2.07 o 1 2 3 137.26 144.59 3.05 o 2 2 3 554.10 562.80 14.43 o 3 2 3 72.78 72.34 2.25 o 4 2 3 18.84 21.29 1.04 o 5 2 3 4.68 3.98 0.53 o 6 2 3 54.33 55.71 4.32 o -6 3 3 3.01 3.33 1.11 o -5 3 3 164.52 162.90 4.80 o -4 3 3 100.28 100.78 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