#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103496.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_2103496_Fobs loop_ _publ_author_name 'Langkilde, Annette' 'Oddershede, Jette' 'Larsen, Sine' _publ_section_title ; Diastereomeric salts of lactic acid and 1-phenylethylamine, their structures and relative stabilities ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1044 _journal_page_last 1050 _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 94.528 _cell_angle_gamma 90.000 _cell_length_a 8.0795 _cell_length_b 5.8794 _cell_length_c 12.8520 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7989 _[local]_cod_data_source_file os0096Ssup3.hkl _[local]_cod_data_source_block S #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_F_calc_maximum 54.82 _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 1 -7 0 72.25 70.47 2.09 o 2 -7 0 36.58 36.05 1.08 o 3 -7 0 54.88 51.83 1.54 o 0 -6 0 47.80 49.13 1.45 o 1 -6 0 57.96 59.08 1.77 o 2 -6 0 27.27 28.43 0.84 o 3 -6 0 29.43 27.91 0.83 o 4 -6 0 119.19 116.54 3.45 o 5 -6 0 35.06 34.33 1.03 o 1 -5 0 74.76 71.92 2.13 o 2 -5 0 186.81 181.62 5.35 o 3 -5 0 50.03 54.37 1.63 o 4 -5 0 3.75 3.19 0.12 o 5 -5 0 116.87 121.74 3.65 o 6 -5 0 1.49 1.74 0.07 o 7 -5 0 6.91 7.30 0.22 o 0 -4 0 65.03 60.43 1.81 o 1 -4 0 124.74 123.00 3.63 o 2 -4 0 16.66 17.77 0.53 o 3 -4 0 60.30 60.12 1.79 o 4 -4 0 10.97 13.09 0.40 o 5 -4 0 21.17 20.03 0.60 o 6 -4 0 99.99 103.94 3.14 o 7 -4 0 4.52 5.11 0.17 o 8 -4 0 20.26 20.91 0.63 o 1 -3 0 797.41 859.98 24.42 o 2 -3 0 80.52 89.62 2.65 o 3 -3 0 202.46 222.11 6.57 o 4 -3 0 185.50 196.16 5.72 o 5 -3 0 224.98 229.16 6.73 o 6 -3 0 212.18 208.45 6.16 o 7 -3 0 83.21 83.62 2.53 o 8 -3 0 15.27 16.09 0.49 o 9 -3 0 31.75 29.91 0.90 o 0 -2 0 1133.41 1139.48 32.18 o 1 -2 0 1657.40 1761.03 49.70 o 2 -2 0 637.50 664.39 18.91 o 3 -2 0 198.60 213.95 6.26 o 4 -2 0 10.70 9.89 0.30 o 5 -2 0 39.23 43.05 1.29 o 6 -2 0 94.71 95.38 2.86 o 7 -2 0 185.13 187.95 5.60 o 8 -2 0 142.80 145.46 4.37 o 9 -2 0 51.45 55.72 1.68 o 1 -1 0 1205.61 1169.58 33.11 o 2 -1 0 1027.51 988.07 28.04 o 3 -1 0 556.27 553.87 15.86 o 4 -1 0 615.91 607.23 17.45 o 5 -1 0 284.20 275.34 8.14 o 6 -1 0 9.84 9.29 0.29 o 7 -1 0 79.27 84.76 2.55 o 8 -1 0 0.73 0.68 0.06 o 9 -1 0 55.98 58.91 1.79 o 1 0 0 1.66 1.46 0.05 o 2 0 0 376.48 303.33 8.67 o 3 0 0 55.07 43.20 1.29 o 4 0 0 23.09 21.54 0.64 o 5 0 0 16.69 15.93 0.48 o 6 0 0 78.66 76.78 2.25 o 7 0 0 0.08 0.16 0.04 o 8 0 0 41.67 50.95 1.54 o 9 0 0 46.71 44.91 1.36 o 10 0 0 70.95 73.82 2.20 o 1 1 0 1206.94 1171.76 33.38 o 2 1 0 1027.16 998.77 28.40 o 3 1 0 556.10 553.38 15.82 o 4 1 0 620.18 619.00 17.85 o 5 1 0 282.25 273.94 8.09 o 6 1 0 9.95 9.59 0.30 o 7 1 0 78.23 84.95 2.56 o 8 1 0 0.73 0.62 0.05 o 9 1 0 55.40 57.58 1.74 o 0 2 0 1125.85 1149.65 32.46 o 1 2 0 1656.28 1765.31 49.90 o 2 2 0 634.37 679.31 19.34 o 3 2 0 199.14 210.71 6.17 o 4 2 0 10.92 10.15 0.33 o 5 2 0 39.24 42.59 1.28 o 6 2 0 94.73 95.49 2.86 o 7 2 0 183.97 190.51 5.68 o 8 2 0 143.90 148.39 4.45 o 9 2 0 51.59 57.13 1.73 o 1 3 0 795.28 873.53 24.80 o 2 3 0 80.70 90.42 2.67 o 3 3 0 203.61 224.42 6.63 o 4 3 0 185.75 195.69 5.73 o 5 3 0 224.24 231.85 6.79 o 6 3 0 212.81 209.45 6.20 o 7 3 0 82.68 82.03 2.49 o 8 3 0 15.61 16.47 0.50 o 9 3 0 32.13 31.00 0.93 o 0 4 0 65.66 63.49 1.89 o 1 4 0 122.64 119.87 3.54 o 2 4 0 16.86 17.96 0.53 o 3 4 0 60.38 60.62 1.81 o 4 4 0 11.47 14.07 0.43 o 5 4 0 21.10 20.21 0.61 o 6 4 0 100.39 104.84 3.16 o 7 4 0 4.23 4.63 0.16 o 8 4 0 19.90 20.90 0.63 o 1 5 0 75.13 71.73 2.13 o 2 5 0 188.59 181.60 5.35 o 3 5 0 49.22 52.89 1.58 o 4 5 0 3.74 3.36 0.13 o 5 5 0 116.85 124.30 3.73 o 6 5 0 1.48 1.83 0.08 o 7 5 0 6.92 7.23 0.22 o 0 6 0 48.08 51.16 1.52 o 1 6 0 58.00 57.14 1.71 o 2 6 0 27.77 29.96 0.89 o 3 6 0 30.36 28.51 0.85 o 4 6 0 118.29 117.76 3.48 o 5 6 0 35.28 34.93 1.05 o 1 7 0 72.75 72.95 2.16 o 2 7 0 36.85 37.65 1.12 o 3 7 0 55.40 51.54 1.53 o -3 -7 1 10.71 11.77 0.35 o -2 -7 1 19.03 18.48 0.55 o -1 -7 1 115.91 113.79 3.31 o 0 -7 1 47.85 45.34 1.35 o 1 -7 1 0.39 0.37 0.03 o 2 -7 1 19.95 19.74 0.58 o 3 -7 1 37.94 36.34 1.09 o -5 -6 1 3.22 2.66 0.09 o -4 -6 1 18.23 17.21 0.51 o -3 -6 1 9.05 9.24 0.29 o -2 -6 1 29.53 27.28 0.81 o -1 -6 1 28.36 27.18 0.81 o 0 -6 1 29.92 29.16 0.87 o 1 -6 1 11.12 11.61 0.36 o 2 -6 1 47.56 44.57 1.32 o 3 -6 1 156.70 158.72 4.66 o 4 -6 1 3.91 4.41 0.15 o 5 -6 1 27.27 27.04 0.81 o -7 -5 1 12.89 12.62 0.38 o -6 -5 1 5.44 6.02 0.19 o -5 -5 1 31.18 30.05 0.90 o -4 -5 1 15.93 17.54 0.53 o -3 -5 1 187.24 185.28 5.46 o -2 -5 1 31.76 30.05 0.90 o -1 -5 1 161.23 171.61 5.05 o 0 -5 1 199.58 202.58 5.92 o 1 -5 1 35.52 40.76 1.21 o 2 -5 1 141.99 151.32 4.49 o 3 -5 1 62.23 59.94 1.79 o 4 -5 1 48.21 45.43 1.36 o 5 -5 1 45.14 48.25 1.45 o 6 -5 1 31.19 33.84 1.02 o 7 -5 1 45.97 46.41 1.40 o -8 -4 1 61.09 62.91 1.91 o -7 -4 1 33.16 35.21 1.06 o -6 -4 1 25.32 23.49 0.70 o -5 -4 1 44.93 45.44 1.36 o -4 -4 1 35.97 38.10 1.14 o -3 -4 1 11.01 10.61 0.32 o -2 -4 1 115.67 115.04 3.42 o -1 -4 1 102.52 101.61 3.03 o 0 -4 1 107.15 106.86 3.17 o 1 -4 1 23.28 20.08 0.59 o 2 -4 1 13.38 14.21 0.42 o 3 -4 1 261.11 282.41 8.39 o 4 -4 1 120.87 116.19 3.47 o 5 -4 1 95.79 93.18 2.80 o 6 -4 1 79.35 77.71 2.34 o 7 -4 1 9.03 9.53 0.30 o 8 -4 1 21.40 22.45 0.68 o -9 -3 1 24.20 26.17 0.79 o -8 -3 1 160.02 164.46 4.87 o -7 -3 1 18.65 17.96 0.54 o -6 -3 1 72.66 69.28 2.08 o -5 -3 1 59.82 58.68 1.76 o -4 -3 1 330.24 357.42 10.48 o -3 -3 1 79.19 84.23 2.52 o -2 -3 1 70.32 71.79 2.14 o -1 -3 1 36.91 39.52 1.18 o 0 -3 1 65.78 73.29 2.17 o 1 -3 1 141.94 150.22 4.45 o 2 -3 1 97.24 103.98 3.05 o 3 -3 1 16.29 17.67 0.53 o 4 -3 1 169.67 167.46 4.91 o 5 -3 1 61.88 58.16 1.75 o 6 -3 1 218.56 222.11 6.56 o 7 -3 1 6.46 7.00 0.23 o 8 -3 1 10.21 10.00 0.31 o 9 -3 1 5.95 5.84 0.18 o -9 -2 1 48.90 48.90 1.49 o -8 -2 1 44.50 45.81 1.38 o -7 -2 1 1.23 1.13 0.07 o -6 -2 1 207.71 207.84 6.13 o -5 -2 1 96.34 93.29 2.82 o -4 -2 1 65.39 64.40 1.93 o -3 -2 1 254.90 262.15 7.62 o -2 -2 1 417.35 397.06 11.37 o -1 -2 1 221.76 222.39 6.40 o 0 -2 1 209.96 217.35 6.24 o 1 -2 1 413.35 419.91 11.97 o 2 -2 1 1288.96 1452.16 41.19 o 3 -2 1 665.36 715.26 20.44 o 4 -2 1 28.27 25.08 0.75 o 5 -2 1 42.19 40.96 1.23 o 6 -2 1 13.94 13.16 0.40 o 7 -2 1 35.22 38.31 1.15 o 8 -2 1 144.77 142.80 4.29 o 9 -2 1 79.60 79.81 2.41 o -10 -1 1 6.83 6.90 0.21 o -9 -1 1 11.03 9.62 0.30 o -8 -1 1 16.23 18.19 0.55 o -7 -1 1 67.43 70.82 2.14 o -6 -1 1 29.21 31.33 0.94 o -5 -1 1 11.31 10.18 0.31 o -4 -1 1 26.75 21.10 0.63 o -3 -1 1 373.47 356.01 10.24 o -2 -1 1 260.94 237.33 6.81 o -1 -1 1 1628.79 1542.68 43.58 o 0 -1 1 569.31 562.15 15.91 o 1 -1 1 934.56 988.87 28.04 o 2 -1 1 718.69 716.57 20.39 o 3 -1 1 187.22 200.65 5.85 o 4 -1 1 274.64 281.42 8.21 o 5 -1 1 123.11 119.03 3.54 o 6 -1 1 70.96 70.81 2.12 o 7 -1 1 143.57 136.74 4.14 o 8 -1 1 22.46 20.56 0.62 o 9 -1 1 41.29 44.39 1.35 o -10 0 1 2.41 1.76 0.07 o -9 0 1 13.29 14.51 0.44 o -8 0 1 1.12 1.34 0.07 o -7 0 1 54.44 63.63 1.91 o -6 0 1 65.46 66.89 2.01 o -5 0 1 712.96 687.67 19.85 o -4 0 1 6.79 7.68 0.24 o -3 0 1 969.75 789.48 22.52 o -2 0 1 1642.65 1140.77 32.33 o -1 0 1 1255.84 840.46 23.78 o 0 0 1 898.06 652.09 18.38 o 1 0 1 2.62 1.15 0.04 o 3 0 1 208.59 196.22 5.72 o 4 0 1 101.32 89.77 2.65 o 5 0 1 8.70 10.32 0.31 o 6 0 1 90.19 93.60 2.83 o 7 0 1 90.18 90.59 2.74 o 8 0 1 29.78 29.98 0.90 o 9 0 1 17.02 18.06 0.54 o 10 0 1 120.80 128.46 3.84 o -10 1 1 7.07 7.16 0.22 o -9 1 1 10.94 9.88 0.31 o -8 1 1 15.94 17.45 0.53 o -7 1 1 68.94 73.61 2.21 o -6 1 1 30.04 31.97 0.96 o -5 1 1 11.73 10.35 0.31 o -4 1 1 27.07 21.40 0.64 o -3 1 1 374.21 357.12 10.24 o -2 1 1 261.10 235.69 6.77 o -1 1 1 1635.03 1494.28 42.45 o 0 1 1 568.35 555.20 15.71 o 1 1 1 929.46 983.64 27.84 o 2 1 1 720.43 721.06 20.58 o 3 1 1 187.19 201.03 5.86 o 4 1 1 276.27 291.88 8.53 o 5 1 1 122.67 119.03 3.54 o 6 1 1 71.92 71.84 2.16 o 7 1 1 143.74 138.98 4.20 o 8 1 1 22.31 20.03 0.61 o 9 1 1 42.01 44.20 1.34 o -9 2 1 48.86 50.60 1.54 o -8 2 1 44.09 45.01 1.36 o -7 2 1 1.12 1.19 0.07 o -6 2 1 208.99 211.87 6.24 o -5 2 1 95.56 93.75 2.84 o -4 2 1 65.55 65.54 1.94 o -3 2 1 253.74 256.52 7.46 o -2 2 1 417.17 411.15 11.75 o -1 2 1 220.72 218.80 6.29 o 0 2 1 210.17 222.04 6.37 o 1 2 1 416.03 421.16 12.02 o 2 2 1 1287.91 1495.88 42.37 o 3 2 1 664.69 708.49 20.31 o 4 2 1 28.62 25.39 0.76 o 5 2 1 41.92 39.60 1.19 o 6 2 1 14.30 13.46 0.41 o 7 2 1 35.50 39.26 1.18 o 8 2 1 143.12 142.18 4.27 o 9 2 1 77.62 79.38 2.40 o -9 3 1 24.37 26.73 0.81 o -8 3 1 160.56 166.63 4.94 o -7 3 1 18.66 18.14 0.55 o -6 3 1 72.62 69.35 2.09 o -5 3 1 61.27 60.82 1.82 o -4 3 1 329.31 354.52 10.41 o -3 3 1 79.66 83.84 2.51 o -2 3 1 72.22 73.34 2.19 o -1 3 1 35.88 38.74 1.15 o 0 3 1 66.33 72.81 2.15 o 1 3 1 142.81 153.68 4.55 o 2 3 1 97.47 106.01 3.12 o 3 3 1 15.82 17.30 0.51 o 4 3 1 170.50 168.38 4.96 o 5 3 1 61.31 57.95 1.74 o 6 3 1 218.20 224.27 6.62 o 7 3 1 6.78 7.41 0.24 o 8 3 1 10.33 10.41 0.32 o 9 3 1 5.94 6.01 0.19 o -8 4 1 61.70 63.28 1.92 o -7 4 1 33.93 36.76 1.11 o -6 4 1 25.39 23.54 0.70 o -5 4 1 43.91 44.19 1.32 o -4 4 1 34.99 37.98 1.13 o -3 4 1 10.64 10.05 0.31 o -2 4 1 115.86 117.90 3.50 o -1 4 1 102.17 98.95 2.95 o 0 4 1 108.31 112.53 3.33 o 1 4 1 22.52 19.23 0.57 o 2 4 1 13.80 14.83 0.44 o 3 4 1 260.07 282.90 8.42 o 4 4 1 121.10 116.61 3.53 o 5 4 1 96.37 95.67 2.87 o 6 4 1 78.47 77.14 2.32 o 7 4 1 9.19 9.79 0.30 o 8 4 1 21.51 22.21 0.67 o -7 5 1 12.88 12.72 0.38 o -6 5 1 5.43 6.01 0.19 o -5 5 1 31.43 30.29 0.91 o -4 5 1 16.09 17.86 0.53 o -3 5 1 186.62 183.78 5.41 o -2 5 1 32.08 30.97 0.92 o -1 5 1 160.38 170.94 5.03 o 0 5 1 201.42 200.94 5.87 o 1 5 1 35.38 39.94 1.19 o 2 5 1 140.88 150.31 4.46 o 3 5 1 61.38 59.62 1.77 o 4 5 1 48.31 46.93 1.40 o 5 5 1 45.41 49.21 1.47 o 6 5 1 31.30 34.68 1.04 o 7 5 1 46.19 46.79 1.43 o -5 6 1 3.33 2.99 0.10 o -4 6 1 18.49 17.58 0.52 o -3 6 1 8.84 8.83 0.27 o -2 6 1 29.54 28.60 0.85 o -1 6 1 28.14 25.95 0.77 o 0 6 1 29.93 29.43 0.87 o 1 6 1 11.07 11.50 0.35 o 2 6 1 48.17 47.17 1.40 o 3 6 1 154.81 157.17 4.61 o 4 6 1 3.58 3.87 0.13 o 5 6 1 27.07 27.03 0.81 o -3 7 1 10.73 11.83 0.35 o -2 7 1 18.87 18.28 0.54 o -1 7 1 116.25 116.47 3.38 o 0 7 1 47.71 45.50 1.35 o 1 7 1 0.37 0.38 0.03 o 2 7 1 20.14 21.03 0.63 o 3 7 1 37.64 34.69 1.05 o -2 -7 2 7.82 6.64 0.20 o -1 -7 2 107.17 103.81 3.02 o 0 -7 2 59.44 55.98 1.68 o 1 -7 2 14.60 15.06 0.44 o 2 -7 2 5.99 5.25 0.16 o -5 -6 2 1.10 1.04 0.05 o -4 -6 2 42.19 39.09 1.17 o -3 -6 2 23.43 25.37 0.75 o -2 -6 2 73.93 68.84 2.05 o -1 -6 2 7.30 6.98 0.23 o 0 -6 2 4.73 4.81 0.16 o 1 -6 2 31.28 30.17 0.90 o 2 -6 2 6.37 5.44 0.18 o 3 -6 2 3.66 3.97 0.14 o 4 -6 2 64.56 63.92 1.90 o 5 -6 2 16.76 15.49 0.46 o -7 -5 2 58.14 59.95 1.81 o -6 -5 2 57.94 57.78 1.74 o -5 -5 2 34.70 32.91 0.99 o -4 -5 2 4.91 4.93 0.17 o -3 -5 2 112.02 112.99 3.38 o -2 -5 2 106.56 112.07 3.34 o -1 -5 2 234.82 233.29 6.79 o 0 -5 2 195.65 197.34 5.78 o 1 -5 2 83.98 90.01 2.68 o 2 -5 2 125.77 133.31 3.99 o 3 -5 2 3.82 4.64 0.16 o 4 -5 2 10.69 11.20 0.35 o 5 -5 2 62.49 56.40 1.70 o 6 -5 2 15.25 13.49 0.41 o 7 -5 2 88.78 89.90 2.66 o -8 -4 2 20.02 21.03 0.64 o -7 -4 2 71.62 71.09 2.14 o -6 -4 2 0.07 0.15 0.04 o -5 -4 2 41.48 41.85 1.26 o -4 -4 2 33.42 34.25 1.02 o -3 -4 2 62.64 60.55 1.81 o -2 -4 2 74.06 71.84 2.14 o -1 -4 2 39.84 37.00 1.10 o 0 -4 2 154.20 144.60 4.24 o 1 -4 2 43.56 47.28 1.41 o 2 -4 2 10.73 12.63 0.38 o 3 -4 2 191.43 184.50 5.42 o 4 -4 2 7.25 8.66 0.27 o 5 -4 2 30.71 32.49 0.97 o 6 -4 2 25.00 24.39 0.73 o 7 -4 2 5.77 5.38 0.18 o 8 -4 2 2.92 3.12 0.10 o -9 -3 2 52.43 52.57 1.59 o -8 -3 2 56.01 56.32 1.71 o -7 -3 2 93.87 96.24 2.89 o -6 -3 2 286.31 283.27 8.29 o -5 -3 2 75.95 72.76 2.19 o -4 -3 2 27.58 26.59 0.80 o -3 -3 2 161.82 151.00 4.41 o -2 -3 2 380.99 418.02 12.04 o -1 -3 2 352.78 358.43 10.32 o 0 -3 2 32.26 27.67 0.82 o 1 -3 2 354.76 399.81 11.50 o 2 -3 2 386.29 441.50 12.72 o 3 -3 2 143.67 152.72 4.47 o 4 -3 2 30.03 25.91 0.77 o 5 -3 2 22.62 22.03 0.66 o 6 -3 2 93.62 96.49 2.90 o 7 -3 2 47.96 46.17 1.39 o 8 -3 2 10.51 10.46 0.32 o 9 -3 2 3.51 3.90 0.12 o -9 -2 2 69.26 70.28 2.14 o -8 -2 2 67.11 73.95 2.23 o -7 -2 2 75.28 73.21 2.20 o -6 -2 2 207.58 198.99 5.88 o -5 -2 2 38.70 33.50 1.00 o -4 -2 2 162.72 158.70 4.62 o -3 -2 2 332.97 340.59 9.84 o -2 -2 2 79.46 67.39 1.98 o -1 -2 2 146.37 160.43 4.66 o 0 -2 2 703.51 765.37 21.66 o 1 -2 2 575.03 583.56 16.60 o 2 -2 2 477.58 521.56 14.91 o 3 -2 2 130.90 139.22 4.10 o 4 -2 2 157.02 161.28 4.72 o 5 -2 2 96.51 103.51 3.12 o 6 -2 2 229.69 217.29 6.42 o 7 -2 2 84.17 88.13 2.67 o 8 -2 2 105.95 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