#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203279.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_2203279_Fobs loop_ _publ_author_name 'Rajagopal, K.' 'Ramachandran, E.' 'Mostad, A.' 'Natarajan, S.' _publ_section_title ; DL-Threoninium maleate at 150K ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o386 _journal_page_last o388 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.880 _cell_angle_beta 105.170 _cell_angle_gamma 91.680 _cell_length_a 5.8050 _cell_length_b 8.4310 _cell_length_c 10.7400 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7467 _[local]_cod_data_source_file ci6339Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.47 _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, -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 0 0 0.65 0.70 0.07 o 2 0 0 175.20 178.13 4.58 o 3 0 0 89.56 86.21 2.23 o 4 0 0 46.40 39.36 0.84 o 5 0 0 52.66 42.53 0.88 o 6 0 0 3.37 5.61 0.28 o 7 0 0 22.95 23.92 0.74 o -7 1 0 149.99 165.28 4.48 o -6 1 0 52.14 48.09 1.18 o -5 1 0 9.33 10.36 0.27 o -4 1 0 267.62 256.57 5.27 o -3 1 0 75.53 63.73 1.65 o -2 1 0 412.72 432.17 11.13 o -1 1 0 796.79 816.35 21.13 o 0 1 0 646.63 618.24 18.97 o 1 1 0 0.96 3.07 0.15 o 2 1 0 2313.31 2185.10 56.14 o 3 1 0 0.23 0.39 0.06 o 4 1 0 56.97 52.82 1.11 o 5 1 0 19.50 16.58 0.36 o 6 1 0 50.51 56.80 1.61 o 7 1 0 59.74 61.87 1.74 o -7 2 0 261.21 277.05 6.50 o -6 2 0 4.02 4.57 0.17 o -5 2 0 15.15 13.01 0.37 o -4 2 0 1.15 1.36 0.10 o -3 2 0 107.71 120.43 4.11 o -2 2 0 77.45 72.90 2.54 o -1 2 0 798.03 773.47 29.21 o 0 2 0 36.99 31.11 0.84 o 1 2 0 654.91 652.17 19.80 o 2 2 0 3093.58 3204.05 82.48 o 3 2 0 254.60 230.18 6.77 o 4 2 0 136.08 129.35 2.55 o 5 2 0 3.63 8.38 0.27 o 6 2 0 13.12 15.42 0.40 o 7 2 0 0.73 0.20 0.13 o -7 3 0 7.67 8.78 0.30 o -6 3 0 3.45 2.76 0.17 o -5 3 0 68.18 68.33 1.40 o -4 3 0 201.20 192.17 6.21 o -3 3 0 66.93 64.36 1.67 o -2 3 0 39.51 38.89 1.28 o -1 3 0 158.46 153.59 4.94 o 0 3 0 210.69 225.09 5.80 o 1 3 0 339.02 343.64 10.44 o 2 3 0 145.80 140.22 6.81 o 3 3 0 171.92 153.03 9.40 o 4 3 0 0.56 0.84 0.07 o 5 3 0 0.87 2.68 0.12 o 6 3 0 23.76 22.03 0.48 o 7 3 0 18.72 23.59 1.21 o -7 4 0 1.82 2.19 0.19 o -6 4 0 9.36 9.24 0.30 o -5 4 0 55.29 54.67 1.12 o -4 4 0 58.91 56.47 1.42 o -3 4 0 161.36 167.00 5.39 o -2 4 0 1217.60 1267.95 32.55 o -1 4 0 27.38 31.36 0.83 o 0 4 0 638.88 640.78 16.47 o 1 4 0 334.96 350.68 10.66 o 2 4 0 110.34 113.12 3.47 o 3 4 0 132.31 122.33 3.35 o 4 4 0 416.85 374.07 7.31 o 5 4 0 26.83 27.57 0.58 o 6 4 0 63.49 64.59 1.30 o -6 5 0 10.15 10.00 0.82 o -5 5 0 32.81 36.94 0.95 o -4 5 0 88.62 81.33 1.71 o -3 5 0 64.18 56.36 1.37 o -2 5 0 71.95 78.68 2.04 o -1 5 0 290.48 286.01 7.35 o 0 5 0 126.29 121.88 3.14 o 1 5 0 153.59 151.69 4.64 o 2 5 0 0.69 0.52 0.08 o 3 5 0 5.24 5.12 0.18 o 4 5 0 29.75 36.46 0.75 o 5 5 0 7.89 8.09 0.22 o 6 5 0 5.55 6.01 0.22 o -6 6 0 7.14 7.20 0.35 o -5 6 0 17.86 19.93 0.46 o -4 6 0 24.17 20.63 0.49 o -3 6 0 0.72 0.43 0.08 o -2 6 0 12.85 11.27 0.27 o -1 6 0 3.59 3.33 0.10 o 0 6 0 304.78 287.34 5.96 o 1 6 0 30.61 31.21 0.66 o 2 6 0 357.49 348.01 7.03 o 3 6 0 30.31 27.03 0.72 o 4 6 0 32.28 34.93 0.93 o 5 6 0 0.10 0.32 0.10 o -6 7 0 1.74 1.52 0.26 o -5 7 0 18.23 20.04 0.72 o -4 7 0 0.47 0.07 0.07 o -3 7 0 31.97 28.37 0.63 o -2 7 0 143.72 136.85 2.84 o -1 7 0 8.61 9.86 0.23 o 0 7 0 260.14 249.78 5.06 o 1 7 0 55.79 58.72 1.22 o 2 7 0 49.54 46.46 0.97 o 3 7 0 453.05 439.10 10.42 o 4 7 0 1.85 2.20 0.14 o 5 7 0 1.02 1.03 0.12 o -5 8 0 80.17 78.01 2.50 o -4 8 0 38.57 35.35 0.78 o -3 8 0 1.80 1.53 0.11 o -2 8 0 18.81 14.92 0.47 o -1 8 0 144.32 144.13 3.33 o 0 8 0 2.78 3.20 0.13 o 1 8 0 37.82 36.72 0.78 o 2 8 0 373.48 369.05 7.45 o 3 8 0 0.36 0.64 0.12 o 4 8 0 5.80 5.41 0.22 o -4 9 0 48.77 50.43 1.21 o -3 9 0 42.47 41.52 0.90 o -2 9 0 47.97 51.49 1.23 o -1 9 0 1.93 2.13 0.14 o 0 9 0 180.93 171.39 3.95 o 1 9 0 0.33 0.29 0.08 o 2 9 0 44.63 44.76 0.95 o 3 9 0 12.72 12.65 0.38 o -3 10 0 2.33 2.82 0.20 o -2 10 0 0.18 0.29 0.10 o -1 10 0 12.98 12.10 0.36 o 0 10 0 129.88 130.26 5.02 o 1 10 0 20.52 20.25 0.48 o 2 10 0 6.50 6.21 0.23 o -1 11 0 0.00 -0.10 0.12 o 0 11 0 94.68 102.19 3.97 o -1 -11 1 0.39 0.38 0.30 o 0 -11 1 45.35 46.19 1.41 o 1 -11 1 3.09 3.19 0.22 o -3 -10 1 46.71 53.00 2.12 o -2 -10 1 9.42 8.73 0.27 o -1 -10 1 25.63 24.96 0.64 o 0 -10 1 19.06 17.53 0.47 o 1 -10 1 130.85 129.66 3.00 o 2 -10 1 222.49 231.13 6.26 o 3 -10 1 21.11 22.35 0.58 o -4 -9 1 18.23 17.85 0.80 o -3 -9 1 46.66 44.96 1.14 o -2 -9 1 122.67 124.17 2.54 o -1 -9 1 66.61 68.37 1.89 o 0 -9 1 45.83 45.53 1.09 o 1 -9 1 0.66 0.45 0.09 o 2 -9 1 0.71 1.31 0.12 o 3 -9 1 0.78 0.89 0.09 o 4 -9 1 51.25 53.07 1.60 o -5 -8 1 52.26 55.49 2.22 o -4 -8 1 0.05 0.12 0.09 o -3 -8 1 0.26 0.80 0.12 o -2 -8 1 54.55 54.35 1.14 o -1 -8 1 6.27 5.19 0.16 o 0 -8 1 4.15 3.50 0.13 o 1 -8 1 148.01 151.29 3.49 o 2 -8 1 3.08 4.30 0.15 o 3 -8 1 7.25 6.15 0.19 o 4 -8 1 0.60 0.46 0.08 o 5 -8 1 49.14 50.02 1.92 o -5 -7 1 54.98 58.03 1.44 o -4 -7 1 55.91 55.89 1.39 o -3 -7 1 150.86 140.94 3.39 o -2 -7 1 68.04 64.14 1.33 o -1 -7 1 54.42 53.22 1.25 o 0 -7 1 26.88 27.35 0.91 o 1 -7 1 25.12 23.10 0.51 o 2 -7 1 191.03 171.95 3.57 o 3 -7 1 44.41 44.52 1.09 o 4 -7 1 19.22 22.33 0.56 o 5 -7 1 5.83 5.61 0.23 o -6 -6 1 27.43 30.12 1.15 o -5 -6 1 15.27 14.49 0.42 o -4 -6 1 38.59 35.14 0.99 o -3 -6 1 5.08 3.60 0.15 o -2 -6 1 229.30 229.35 7.85 o -1 -6 1 163.24 168.99 4.04 o 0 -6 1 399.57 392.97 7.31 o 1 -6 1 14.06 12.09 0.29 o 2 -6 1 0.68 0.55 0.06 o 4 -6 1 144.61 135.82 2.82 o 5 -6 1 36.85 37.13 1.25 o 6 -6 1 11.52 12.01 0.51 o -6 -5 1 3.48 4.40 0.17 o -5 -5 1 264.84 248.46 4.84 o -4 -5 1 13.96 13.33 0.30 o -3 -5 1 343.55 320.09 7.60 o -2 -5 1 3.05 4.32 0.19 o -1 -5 1 64.41 76.26 1.99 o 0 -5 1 68.40 72.52 1.89 o 1 -5 1 2.09 1.20 0.09 o 2 -5 1 68.01 60.02 1.97 o 3 -5 1 166.01 178.09 4.40 o 4 -5 1 151.13 149.39 3.10 o 5 -5 1 211.91 207.22 5.06 o 6 -5 1 6.48 7.23 0.26 o -6 -4 1 1.55 2.78 0.14 o -5 -4 1 6.81 6.58 0.19 o -4 -4 1 8.00 7.42 0.19 o -3 -4 1 125.71 119.75 3.46 o -2 -4 1 93.11 101.38 4.47 o -1 -4 1 31.99 40.23 1.26 o 0 -4 1 0.00 0.31 0.15 o 1 -4 1 223.63 210.06 5.41 o 2 -4 1 587.41 593.83 15.27 o 3 -4 1 4.35 4.14 0.22 o 4 -4 1 81.10 83.48 1.50 o 5 -4 1 416.29 414.32 9.68 o 6 -4 1 40.72 41.50 1.23 o 7 -4 1 1.92 1.55 0.20 o -7 -3 1 22.97 23.46 0.98 o -6 -3 1 2.57 3.36 0.14 o -5 -3 1 140.64 131.97 2.60 o -4 -3 1 147.33 147.08 2.89 o -3 -3 1 586.56 603.80 19.33 o -2 -3 1 51.15 47.47 1.67 o -1 -3 1 74.68 76.02 2.33 o 0 -3 1 0.32 0.82 0.06 o 1 -3 1 490.70 452.57 11.67 o 2 -3 1 291.70 323.23 10.38 o 3 -3 1 49.08 45.82 1.51 o 4 -3 1 234.22 229.77 5.41 o 5 -3 1 164.66 159.09 3.73 o 6 -3 1 85.04 84.80 2.04 o 7 -3 1 4.36 4.37 0.22 o -7 -2 1 4.73 5.77 0.35 o -6 -2 1 1.65 1.73 0.11 o -5 -2 1 129.80 126.62 2.49 o -4 -2 1 14.35 18.78 0.37 o -3 -2 1 177.83 184.17 4.74 o -2 -2 1 988.68 1047.50 26.92 o -1 -2 1 896.38 951.14 28.83 o 0 -2 1 285.39 299.33 7.73 o 1 -2 1 1523.40 1626.39 52.38 o 2 -2 1 75.46 74.55 2.14 o 3 -2 1 397.67 385.27 12.43 o 4 -2 1 478.22 444.48 10.39 o 5 -2 1 0.42 0.19 0.08 o 6 -2 1 39.69 36.05 0.90 o 7 -2 1 31.04 34.02 1.01 o -7 -1 1 5.85 8.82 0.50 o -6 -1 1 0.02 -0.08 0.08 o -5 -1 1 153.77 129.01 2.35 o -4 -1 1 4.21 1.80 0.14 o -3 -1 1 246.26 241.76 6.21 o -2 -1 1 346.86 310.67 8.30 o -1 -1 1 1240.82 1098.89 28.38 o 0 -1 1 761.13 784.36 25.46 o 2 -1 1 394.19 345.40 8.91 o 3 -1 1 188.59 181.30 4.68 o 4 -1 1 56.57 47.82 1.01 o 5 -1 1 4.02 3.50 0.16 o 6 -1 1 54.15 51.92 1.28 o 7 -1 1 8.14 7.32 0.42 o -7 0 1 46.70 53.75 2.23 o -6 0 1 146.72 146.27 3.14 o -5 0 1 0.05 -0.02 0.09 o -4 0 1 650.17 621.40 12.73 o -3 0 1 606.79 602.81 15.44 o -2 0 1 0.14 0.20 0.03 o -1 0 1 442.54 451.10 21.80 o 0 0 1 145.35 164.21 5.32 o 1 0 1 94.63 82.01 2.51 o 2 0 1 2649.73 2810.68 72.29 o 3 0 1 83.91 85.75 2.22 o 4 0 1 67.78 59.26 1.24 o 5 0 1 17.20 20.06 0.44 o 6 0 1 3.18 3.37 0.29 o 7 0 1 6.01 6.31 0.30 o -7 1 1 8.62 9.37 0.31 o -6 1 1 70.91 67.32 1.62 o -5 1 1 406.94 389.63 8.23 o -4 1 1 14.79 12.50 0.45 o -3 1 1 553.53 529.61 17.06 o -2 1 1 158.85 207.59 7.29 o -1 1 1 327.51 324.74 9.91 o 0 1 1 200.61 226.68 5.84 o 1 1 1 373.26 446.82 14.39 o 2 1 1 1299.77 1303.32 33.45 o 3 1 1 252.25 256.34 6.58 o 4 1 1 397.35 397.59 8.19 o 5 1 1 48.01 45.12 1.17 o 6 1 1 10.78 11.32 0.40 o 7 1 1 9.28 8.50 0.35 o -7 2 1 0.95 1.38 0.16 o -6 2 1 6.16 6.21 0.19 o -5 2 1 1156.85 1123.51 22.31 o -4 2 1 51.44 48.91 2.17 o -3 2 1 105.19 105.73 3.44 o -2 2 1 1236.23 1325.36 33.91 o -1 2 1 36.61 35.01 1.71 o 0 2 1 19.56 21.64 0.57 o 1 2 1 260.62 276.45 16.03 o 2 2 1 589.31 615.08 35.71 o 3 2 1 0.35 0.65 0.06 o 4 2 1 28.64 29.09 0.60 o 5 2 1 34.05 26.55 0.65 o 6 2 1 12.82 15.70 0.51 o 7 2 1 23.69 24.68 0.98 o -7 3 1 22.54 25.44 0.58 o -6 3 1 22.31 23.22 0.64 o -5 3 1 0.03 0.15 0.12 o -4 3 1 561.16 535.33 13.11 o -3 3 1 853.25 910.93 23.29 o -2 3 1 354.21 335.02 16.16 o -1 3 1 1000.51 975.22 46.94 o 0 3 1 8.73 2.40 0.14 o 1 3 1 4.94 4.72 0.18 o 3 3 1 21.25 18.60 0.86 o 4 3 1 428.85 405.03 7.91 o 5 3 1 157.62 150.19 2.96 o 6 3 1 3.50 2.68 0.13 o -7 4 1 4.29 4.89 0.24 o -6 4 1 85.14 87.25 1.78 o -5 4 1 174.56 178.90 3.73 o -4 4 1 20.32 17.56 0.48 o -3 4 1 388.13 397.36 19.40 o -2 4 1 0.09 0.69 0.10 o -1 4 1 95.34 87.39 2.81 o 0 4 1 619.38 649.20 21.34 o 1 4 1 4.47 9.45 0.33 o 2 4 1 145.15 136.03 5.00 o 3 4 1 119.63 105.38 2.53 o 4 4 1 16.85 16.38 0.38 o 5 4 1 39.36 40.04 0.97 o 6 4 1 63.24 64.23 1.32 o -6 5 1 21.26 19.26 0.62 o -5 5 1 48.33 49.69 1.44 o -4 5 1 39.53 43.44 0.93 o -3 5 1 5.46 7.01 0.19 o -2 5 1 367.22 319.63 11.84 o -1 5 1 324.16 325.35 8.33 o 0 5 1 116.19 115.44 3.32 o 1 5 1 48.58 46.46 1.45 o 2 5 1 41.39 36.68 1.11 o 3 5 1 3.43 3.65 0.15 o 4 5 1 75.28 73.16 1.47 o 5 5 1 52.15 54.85 1.25 o 6 5 1 46.25 47.98 1.11 o -6 6 1 8.31 8.68 0.30 o -5 6 1 10.67 12.65 0.58 o -4 6 1 54.60 49.69 1.06 o -3 6 1 4.95 6.13 0.18 o -2 6 1 39.34 38.44 0.82 o -1 6 1 172.58 177.23 3.30 o 0 6 1 32.09 32.93 0.69 o 1 6 1 130.63 142.17 2.89 o 2 6 1 50.06 45.57 0.96 o 3 6 1 5.83 6.20 0.21 o 4 6 1 18.14 20.70 0.55 o 5 6 1 7.95 8.24 0.28 o -6 7 1 6.31 6.62 0.32 o -5 7 1 7.04 6.22 0.20 o -4 7 1 11.20 10.36 0.27 o -3 7 1 134.59 138.81 3.89 o -2 7 1 0.01 0.15 0.07 o -1 7 1 47.88 42.36 1.03 o 0 7 1 256.32 258.49 5.23 o 1 7 1 9.34 9.93 0.25 o 2 7 1 438.04 418.33 8.43 o 3 7 1 14.76 17.54 0.48 o 4 7 1 4.24 3.63 0.17 o 5 7 1 38.67 42.63 1.73 o -5 8 1 45.49 49.33 1.40 o -4 8 1 12.35 11.70 0.30 o -3 8 1 64.91 66.48 1.83 o -2 8 1 224.55 222.08 4.03 o -1 8 1 8.35 7.16 0.23 o 0 8 1 34.42 34.51 0.74 o 1 8 1 168.86 158.81 3.24 o 2 8 1 0.59 0.65 0.08 o 3 8 1 25.29 22.71 0.60 o 4 8 1 69.95 67.65 1.67 o -4 9 1 7.50 7.21 0.29 o -3 9 1 1.42 1.85 0.12 o -2 9 1 76.99 78.04 1.83 o -1 9 1 70.02 68.82 1.62 o 0 9 1 17.64 16.29 0.38 o 1 9 1 0.72 0.74 0.13 o 2 9 1 2.44 2.77 0.14 o 3 9 1 22.27 20.76 0.57 o -3 10 1 211.37 214.27 8.20 o -2 10 1 1.53 1.45 0.14 o -1 10 1 15.35 14.66 0.41 o 0 10 1 17.44 16.11 0.44 o 1 10 1 7.27 7.64 0.23 o 2 10 1 3.40 3.59 0.18 o -1 -11 2 0.04 0.00 0.12 o 0 -11 2 12.90 12.89 0.73 o 1 -11 2 6.44 6.01 0.27 o -3 -10 2 88.54 93.46 3.65 o -2 -10 2 98.49 102.99 2.50 o -1 -10 2 16.79 16.68 0.47 o 0 -10 2 6.23 6.95 0.21 o 1 -10 2 18.65 17.90 0.48 o 2 -10 2 20.66 20.49 0.54 o 3 -10 2 9.65 8.76 0.68 o -4 -9 2 0.04 0.05 0.12 o -3 -9 2 139.87 148.60 3.60 o -2 -9 2 17.90 18.90 0.49 o -1 -9 2 82.41 78.77 1.85 o 0 -9 2 119.78 117.96 2.73 o 1 -9 2 0.19 0.22 0.08 o 2 -9 2 11.48 11.19 0.31 o 3 -9 2 79.84 76.04 1.60 o 4 -9 2 0.55 0.42 0.12 o -5 -8 2 1.98 1.58 0.19 o -4 -8 2 20.67 23.76 0.63 o -3 -8 2 25.48 23.70 0.69 o -2 -8 2 93.75 93.37 2.15 o -1 -8 2 302.93 302.71 5.42 o 0 -8 2 1.14 1.37 0.13 o 1 -8 2 15.40 13.15 0.32 o 2 -8 2 50.32 50.83 1.49 o 3 -8 2 27.31 23.34 0.53 o 4 -8 2 10.54 10.30 0.33 o 5 -8 2 3.54 3.68 0.31 o -5 -7 2 0.01 0.02 0.09 o -4 -7 2 17.85 16.34 0.46 o -3 -7 2 29.28 28.64 0.85 o -2 -7 2 0.33 0.33 0.06 o -1 -7 2 20.59 18.57 0.59 o 0 -7 2 8.35 8.21 0.24 o 1 -7 2 0.60 1.26 0.09 o 2 -7 2 5.27 4.98 0.19 o 3 -7 2 7.13 5.75 0.20 o 4 -7 2 17.64 17.55 0.50 o 5 -7 2 2.76 2.24 0.19 o -6 -6 2 10.60 12.46 0.35 o -5 -6 2 54.66 55.87 1.13 o -4 -6 2 302.91 286.15 7.50 o -3 -6 2 5.58 5.88 0.20 o -1 -6 2 19.76 19.03 0.52 o 0 -6 2 311.46 310.42 6.62 o 1 -6 2 216.95 199.88 4.94 o 2 -6 2 41.23 44.79 1.14 o 3 -6 2 77.32 78.79 1.65 o 4 -6 2 12.56 12.00 0.36 o 5 -6 2 47.75 51.46 1.54 o -6 -5 2 3.12 3.92 0.16 o -5 -5 2 47.35 51.14 1.04 o -4 -5 2 78.66 77.26 1.67 o -3 -5 2 397.61 368.11 8.75 o -2 -5 2 47.80 39.66 0.97 o -1 -5 2 34.32 32.77 1.03 o 0 -5 2 4.51 5.30 0.30 o 1 -5 2 100.81 104.79 2.71 o 2 -5 2 21.90 18.18 0.59 o 3 -5 2 6.54 6.57 0.21 o 4 -5 2 135.34 136.43 2.75 o 5 -5 2 0.05 0.12 0.09 o 6 -5 2 5.17 6.08 0.24 o -7 -4 2 28.79 29.63 0.72 o -6 -4 2 3.43 3.25 0.14 o -5 -4 2 9.82 5.71 0.20 o -4 -4 2 1.75 1.21 0.08 o -3 -4 2 2.18 2.27 0.19 o -2 -4 2 85.70 78.87 3.41 o -1 -4 2 1287.61 1331.32 49.40 o 0 -4 2 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