#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200640.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_2200640_Fobs loop_ _publ_author_name 'Alagar, M.' 'Krishnakumar, R. V.' 'Natarajan, S.' _publ_section_title ; L-Phenylalaninium maleate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o968 _journal_page_last o970 _journal_volume 57 _journal_year 2001 _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 101.070 _cell_angle_gamma 90.000 _cell_length_a 11.0560 _cell_length_b 5.3326 _cell_length_c 11.4712 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8319 _[local]_cod_data_source_file ci6062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PHENMAL in P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.62 _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 0 0 875.96 697.11 8.60 o 2 0 0 125.16 119.08 0.83 o 3 0 0 13834.02 13392.14 87.17 o 4 0 0 2899.44 2939.71 34.39 o 5 0 0 0.12 0.40 0.12 o 6 0 0 189.57 185.19 1.82 o 7 0 0 213.41 218.68 2.22 o 8 0 0 22.89 23.13 0.66 o 9 0 0 3.39 3.54 0.28 o 10 0 0 11.38 12.48 0.47 o 11 0 0 0.08 0.29 0.26 o 12 0 0 1.35 1.52 0.23 o 13 0 0 0.00 0.06 0.15 o 1 1 0 2.57 0.52 0.20 o 2 1 0 2640.30 2522.46 27.98 o 3 1 0 1132.84 1009.85 17.81 o 4 1 0 359.41 345.66 2.05 o 5 1 0 385.50 370.75 2.45 o 6 1 0 419.66 400.52 2.79 o 7 1 0 35.15 29.12 0.87 o 8 1 0 14.71 12.68 0.40 o 9 1 0 14.06 10.94 0.42 o 10 1 0 57.68 56.43 1.40 o 11 1 0 2.46 1.20 0.38 o 12 1 0 2.00 2.50 0.27 o 0 2 0 335.37 374.43 2.05 o 1 2 0 20.57 22.25 0.57 o 2 2 0 42.04 51.83 0.84 o 3 2 0 33.26 35.87 0.74 o 4 2 0 269.74 268.16 2.13 o 5 2 0 260.96 281.50 2.39 o 6 2 0 48.88 50.31 1.12 o 7 2 0 70.80 71.50 1.40 o 8 2 0 122.78 119.18 1.95 o 9 2 0 60.95 64.54 1.50 o 10 2 0 12.61 11.18 0.46 o 11 2 0 51.56 49.09 1.19 o 12 2 0 0.17 -0.20 0.22 o 1 3 0 117.90 111.93 1.54 o 2 3 0 26.25 28.24 0.84 o 3 3 0 52.17 53.72 1.12 o 4 3 0 92.71 91.06 1.51 o 5 3 0 0.35 0.42 0.32 o 6 3 0 66.95 75.29 1.51 o 7 3 0 136.86 138.29 2.15 o 8 3 0 5.98 5.64 0.40 o 9 3 0 51.11 56.06 1.40 o 10 3 0 0.29 0.54 0.33 o 11 3 0 6.04 4.92 0.31 o 0 4 0 53.78 54.03 1.37 o 1 4 0 51.09 48.27 1.30 o 2 4 0 15.44 16.07 0.51 o 3 4 0 5.84 4.38 0.37 o 4 4 0 202.35 205.35 2.63 o 5 4 0 42.64 43.89 1.29 o 6 4 0 45.75 44.34 1.30 o 7 4 0 49.97 50.14 1.32 o 8 4 0 19.17 17.44 0.54 o 9 4 0 5.98 6.08 0.35 o 10 4 0 0.48 0.77 0.29 o 1 5 0 158.78 155.77 2.49 o 2 5 0 352.93 341.47 3.57 o 3 5 0 41.37 43.61 1.15 o 4 5 0 31.48 31.08 0.97 o 5 5 0 56.95 63.76 1.42 o 6 5 0 10.65 12.11 0.49 o 7 5 0 8.48 9.64 0.41 o 8 5 0 2.18 1.82 0.27 o 0 6 0 58.51 53.96 1.28 o 1 6 0 7.69 6.15 0.44 o 2 6 0 0.58 1.35 0.44 o 3 6 0 1.94 0.43 0.38 o 4 6 0 0.11 0.05 0.19 o -13 0 1 51.46 54.92 1.01 o -12 0 1 5.28 4.75 0.34 o -11 0 1 4.62 3.47 0.31 o -10 0 1 1.21 2.60 0.28 o -9 0 1 0.92 1.09 0.21 o -8 0 1 31.26 32.74 0.85 o -7 0 1 0.67 0.23 0.23 o -6 0 1 0.65 5.71 0.22 o -5 0 1 220.39 208.10 1.70 o -4 0 1 1.73 1.91 0.15 o -3 0 1 430.04 378.22 1.77 o -2 0 1 378.78 363.39 1.33 o -1 0 1 84.50 73.26 0.47 o 0 0 1 8.61 5.99 0.11 o 1 0 1 303.01 283.74 1.03 o 2 0 1 22.42 24.62 0.39 o 3 0 1 252.99 237.28 1.44 o 4 0 1 24.93 23.21 0.54 o 5 0 1 16.05 16.00 0.46 o 6 0 1 92.98 111.20 1.45 o 7 0 1 17.47 17.61 0.54 o 8 0 1 74.26 82.20 1.54 o 9 0 1 64.84 63.44 1.45 o 10 0 1 6.94 5.55 0.37 o 11 0 1 1.99 1.87 0.25 o 12 0 1 1.60 1.83 0.25 o -13 1 1 8.29 8.70 0.34 o -12 1 1 0.67 -0.02 0.14 o -11 1 1 59.14 62.72 1.41 o -10 1 1 40.76 36.61 0.98 o -9 1 1 1.43 1.24 0.37 o -8 1 1 54.90 53.91 1.25 o -7 1 1 186.09 185.02 2.10 o -6 1 1 75.00 68.22 1.13 o -5 1 1 192.66 184.03 1.65 o -4 1 1 5.38 5.36 0.19 o -3 1 1 1919.97 1688.33 24.16 o -2 1 1 203.03 175.05 1.12 o -1 1 1 2662.62 2776.25 25.47 o 0 1 1 1418.68 1531.83 38.75 o 1 1 1 1682.91 1680.94 19.09 o 2 1 1 4665.26 4733.42 41.64 o 3 1 1 448.86 431.24 2.14 o 4 1 1 1872.96 1901.53 29.79 o 5 1 1 445.77 430.36 2.73 o 6 1 1 224.47 206.23 2.04 o 7 1 1 487.94 488.44 3.56 o 8 1 1 198.47 200.09 2.42 o 9 1 1 30.20 26.14 0.76 o 10 1 1 1.92 1.76 0.29 o 11 1 1 41.80 43.43 1.15 o 12 1 1 3.35 3.31 0.27 o -12 2 1 1.33 1.32 0.22 o -11 2 1 2.54 2.73 0.27 o -10 2 1 39.54 40.57 1.19 o -9 2 1 44.37 47.02 1.28 o -8 2 1 81.27 83.52 1.63 o -7 2 1 14.76 14.55 0.46 o -6 2 1 34.93 35.39 0.96 o -5 2 1 904.02 909.53 4.31 o -4 2 1 577.98 577.33 3.19 o -3 2 1 10.34 12.27 0.38 o -2 2 1 802.88 826.30 3.39 o -1 2 1 858.40 914.90 3.32 o 0 2 1 24.99 30.81 0.42 o 1 2 1 183.71 175.43 1.39 o 2 2 1 27.81 27.87 0.63 o 3 2 1 420.65 437.75 2.67 o 4 2 1 84.58 83.24 1.25 o 5 2 1 68.32 68.62 1.24 o 6 2 1 102.52 105.25 1.62 o 7 2 1 11.27 12.22 0.39 o 8 2 1 2.19 1.91 0.25 o 9 2 1 45.44 40.49 1.05 o 10 2 1 3.25 3.36 0.32 o 11 2 1 4.13 4.19 0.31 o 12 2 1 9.05 9.31 0.37 o -11 3 1 13.35 11.70 0.41 o -10 3 1 5.27 4.12 0.31 o -9 3 1 33.85 32.91 0.93 o -8 3 1 23.19 23.09 0.68 o -7 3 1 251.56 241.07 2.79 o -6 3 1 82.00 74.40 1.54 o -5 3 1 9.12 10.29 0.38 o -4 3 1 358.61 355.22 3.01 o -3 3 1 222.58 223.29 2.31 o -2 3 1 86.12 91.67 1.43 o -1 3 1 213.67 214.56 2.08 o 0 3 1 200.25 210.36 1.46 o 1 3 1 108.97 121.77 1.51 o 2 3 1 295.42 315.57 2.61 o 3 3 1 193.96 183.95 2.10 o 4 3 1 4.03 4.86 0.30 o 5 3 1 3.30 6.92 0.34 o 6 3 1 238.00 238.40 2.77 o 7 3 1 10.65 11.01 0.48 o 8 3 1 29.04 32.47 0.97 o 9 3 1 23.51 23.61 0.70 o 10 3 1 0.31 0.35 0.28 o 11 3 1 7.84 7.59 0.35 o -10 4 1 4.16 3.99 0.31 o -9 4 1 2.62 1.64 0.29 o -8 4 1 11.62 10.32 0.43 o -7 4 1 13.33 13.30 0.50 o -6 4 1 1.27 1.51 0.48 o -5 4 1 35.52 35.23 1.03 o -4 4 1 91.18 102.47 1.89 o -3 4 1 52.98 56.08 1.43 o -2 4 1 9.75 10.06 0.46 o -1 4 1 104.07 102.67 1.85 o 0 4 1 146.81 151.43 5.10 o 1 4 1 218.69 239.89 2.65 o 2 4 1 167.52 165.28 2.36 o 3 4 1 372.67 362.52 3.52 o 4 4 1 285.24 289.54 3.21 o 5 4 1 97.49 106.63 1.97 o 6 4 1 125.60 126.94 2.11 o 7 4 1 7.30 8.72 0.44 o 8 4 1 5.41 6.05 0.36 o 9 4 1 20.59 18.03 0.56 o -8 5 1 1.60 1.08 0.26 o -7 5 1 2.94 2.77 0.32 o -6 5 1 6.40 7.55 0.44 o -5 5 1 3.71 3.58 0.35 o -4 5 1 10.14 10.35 0.48 o -3 5 1 15.70 17.48 0.61 o -2 5 1 28.47 30.26 0.91 o -1 5 1 32.71 36.44 1.10 o 0 5 1 6.40 5.88 0.32 o 1 5 1 34.37 37.63 1.07 o 2 5 1 30.15 30.98 0.90 o 3 5 1 1.14 0.73 0.53 o 4 5 1 4.47 4.50 0.38 o 5 5 1 1.10 1.09 0.44 o 6 5 1 3.30 3.46 0.33 o 7 5 1 3.74 4.61 0.30 o -4 6 1 5.73 5.24 0.38 o -3 6 1 11.56 11.18 0.43 o -2 6 1 0.07 0.08 0.26 o -1 6 1 24.44 23.88 0.73 o 0 6 1 17.44 16.01 1.00 o 1 6 1 0.19 -0.39 0.39 o 2 6 1 22.80 19.29 0.56 o 3 6 1 1.91 1.85 0.31 o 4 6 1 18.49 16.66 0.49 o -13 0 2 5.40 6.75 0.34 o -12 0 2 13.63 15.71 0.51 o -11 0 2 73.83 72.66 1.52 o -10 0 2 14.71 13.36 0.48 o -9 0 2 22.44 22.08 0.60 o -8 0 2 42.14 40.28 1.05 o -7 0 2 231.90 220.65 2.24 o -6 0 2 78.45 72.38 1.17 o -5 0 2 27.55 27.09 0.65 o -4 0 2 519.84 491.90 2.39 o -3 0 2 759.23 746.53 2.54 o -2 0 2 903.16 874.67 12.69 o -1 0 2 2272.70 2378.00 21.09 o 0 0 2 13.90 13.74 0.20 o 1 0 2 297.31 316.87 1.30 o 2 0 2 353.95 302.93 1.49 o 3 0 2 703.71 666.94 2.60 o 4 0 2 42.31 41.07 0.77 o 5 0 2 12.78 13.38 0.41 o 6 0 2 346.32 379.10 2.87 o 7 0 2 142.55 145.42 1.96 o 8 0 2 4.48 5.40 0.32 o 9 0 2 1.34 1.20 0.39 o 10 0 2 5.82 5.95 0.37 o 11 0 2 3.15 3.39 0.30 o 12 0 2 12.60 13.85 0.42 o -13 1 2 3.03 2.36 0.24 o -12 1 2 5.89 5.75 0.33 o -11 1 2 27.90 28.47 0.86 o -10 1 2 15.83 14.74 0.52 o -9 1 2 31.68 33.35 0.93 o -8 1 2 33.67 34.38 1.02 o -7 1 2 21.96 22.17 0.66 o -6 1 2 41.70 42.76 0.92 o -5 1 2 300.71 292.83 2.16 o -4 1 2 254.46 228.14 1.72 o -3 1 2 422.59 424.94 2.03 o -2 1 2 1152.75 1201.49 17.40 o -1 1 2 432.20 407.21 1.66 o 0 1 2 867.14 847.23 9.38 o 1 1 2 721.49 777.52 2.47 o 2 1 2 621.05 653.07 2.45 o 3 1 2 545.66 567.41 2.66 o 4 1 2 468.88 472.57 2.69 o 5 1 2 192.29 191.36 1.91 o 6 1 2 32.57 33.56 0.89 o 7 1 2 170.41 165.47 2.14 o 8 1 2 1.31 0.86 0.36 o 9 1 2 9.78 9.98 0.43 o 10 1 2 18.78 17.71 0.56 o 11 1 2 3.17 3.03 0.29 o 12 1 2 0.52 -0.26 0.26 o -12 2 2 7.05 5.00 0.30 o -11 2 2 30.26 30.00 0.82 o -10 2 2 36.74 36.65 1.00 o -9 2 2 42.63 38.40 1.03 o -8 2 2 6.78 6.97 0.36 o -7 2 2 170.47 173.75 2.20 o -6 2 2 18.24 19.83 0.57 o -5 2 2 170.16 159.31 1.84 o -4 2 2 622.51 608.07 3.38 o -3 2 2 204.66 206.53 1.75 o -2 2 2 148.28 140.57 1.34 o -1 2 2 1853.51 2028.36 28.14 o 0 2 2 1948.32 2235.83 32.45 o 1 2 2 234.49 237.25 1.68 o 2 2 2 285.84 313.90 2.09 o 3 2 2 465.99 476.40 2.88 o 4 2 2 374.46 389.33 2.83 o 5 2 2 33.40 35.54 0.96 o 6 2 2 11.82 13.07 0.42 o 7 2 2 16.30 17.00 0.48 o 8 2 2 31.08 31.70 0.93 o 9 2 2 34.56 35.16 0.98 o 10 2 2 23.03 24.26 0.69 o 11 2 2 0.71 0.86 0.22 o -11 3 2 0.84 1.06 0.23 o -10 3 2 17.79 15.55 0.47 o -9 3 2 22.40 22.14 0.66 o -8 3 2 69.56 68.79 1.58 o -7 3 2 40.05 38.31 1.00 o -6 3 2 52.24 54.69 1.32 o -5 3 2 45.37 49.40 1.19 o -4 3 2 0.80 0.57 0.35 o -3 3 2 310.30 315.98 2.76 o -2 3 2 368.37 393.32 2.84 o -1 3 2 39.39 44.30 0.96 o 0 3 2 185.95 194.70 1.46 o 1 3 2 160.20 169.53 1.85 o 2 3 2 67.11 78.56 1.32 o 3 3 2 276.11 280.41 2.67 o 4 3 2 10.23 9.18 0.38 o 5 3 2 84.16 85.43 1.65 o 6 3 2 152.96 153.65 2.27 o 7 3 2 20.14 18.81 0.57 o 8 3 2 12.28 12.02 0.49 o 9 3 2 38.66 41.02 1.17 o 10 3 2 8.41 10.41 0.41 o 11 3 2 3.33 2.78 0.25 o -10 4 2 44.76 43.33 0.93 o -9 4 2 2.55 3.07 0.30 o -8 4 2 7.60 9.45 0.42 o -7 4 2 68.27 66.94 1.49 o -6 4 2 9.08 8.39 0.45 o -5 4 2 6.54 4.93 0.41 o -4 4 2 68.23 65.45 1.58 o -3 4 2 44.10 44.84 1.30 o -2 4 2 0.72 1.24 0.27 o -1 4 2 94.25 94.37 1.69 o 0 4 2 89.15 90.46 2.11 o 1 4 2 13.57 11.74 0.45 o 2 4 2 31.21 32.17 0.94 o 3 4 2 8.16 8.70 0.44 o 4 4 2 6.57 8.08 0.46 o 5 4 2 57.19 56.06 1.49 o 6 4 2 1.45 2.06 0.31 o 7 4 2 14.67 14.11 0.50 o 8 4 2 5.99 4.74 0.34 o 9 4 2 6.59 7.74 0.36 o -8 5 2 2.80 3.38 0.30 o -7 5 2 12.04 12.41 0.45 o -6 5 2 5.82 5.33 0.38 o -5 5 2 2.85 3.32 0.35 o -4 5 2 32.28 32.43 0.99 o -3 5 2 13.26 13.85 0.57 o -2 5 2 21.34 22.39 0.69 o -1 5 2 10.18 9.16 0.50 o 0 5 2 55.94 56.46 1.37 o 1 5 2 107.44 110.67 1.97 o 2 5 2 36.85 37.79 1.07 o 3 5 2 48.08 49.37 1.37 o 4 5 2 50.30 48.98 1.33 o 5 5 2 5.26 5.26 0.36 o 6 5 2 1.29 1.70 0.26 o 7 5 2 12.12 13.50 0.43 o -4 6 2 3.52 3.98 0.33 o -3 6 2 0.93 0.47 0.36 o -2 6 2 27.85 26.92 0.77 o -1 6 2 11.79 11.96 0.47 o 0 6 2 2.03 2.10 0.53 o 1 6 2 7.10 7.53 0.41 o 2 6 2 1.38 1.45 0.42 o 3 6 2 6.90 7.15 0.42 o -13 0 3 0.58 0.85 0.26 o -12 0 3 31.88 37.40 1.01 o -11 0 3 7.89 9.07 0.40 o -10 0 3 2.56 2.38 0.28 o -9 0 3 6.38 6.60 0.34 o -8 0 3 3.58 4.48 0.27 o -7 0 3 67.57 78.08 1.39 o -6 0 3 467.48 438.90 2.93 o -5 0 3 152.20 150.83 1.54 o -4 0 3 62.39 59.43 0.83 o -3 0 3 3.35 4.24 0.14 o -2 0 3 43.95 46.27 0.59 o -1 0 3 595.08 621.19 2.08 o 0 0 3 481.66 498.99 2.04 o 1 0 3 76.07 77.79 0.77 o 2 0 3 5.23 7.73 0.22 o 3 0 3 684.24 677.02 2.93 o 4 0 3 211.51 199.94 1.78 o 5 0 3 57.08 53.31 1.03 o 6 0 3 271.96 269.99 2.62 o 7 0 3 36.19 35.86 1.04 o 8 0 3 18.14 18.56 0.53 o 9 0 3 33.81 34.01 0.97 o 10 0 3 0.01 0.06 0.20 o 11 0 3 7.27 7.07 0.36 o 12 0 3 30.84 30.10 0.77 o -13 1 3 7.48 7.20 0.33 o -12 1 3 4.48 4.32 0.30 o -11 1 3 66.88 66.50 1.49 o -10 1 3 10.54 9.86 0.44 o -9 1 3 1.06 0.92 0.36 o -8 1 3 78.35 78.07 1.50 o -7 1 3 92.29 93.17 1.52 o -6 1 3 72.71 73.21 1.24 o -5 1 3 58.02 56.76 1.00 o -4 1 3 253.89 262.17 1.84 o -3 1 3 234.92 222.69 1.57 o -2 1 3 751.74 714.03 2.70 o -1 1 3 103.65 102.09 0.93 o 0 1 3 614.08 622.27 5.27 o 1 1 3 912.91 927.63 3.11 o 2 1 3 1387.23 1459.81 22.69 o 3 1 3 101.21 97.62 1.15 o 4 1 3 317.00 324.61 2.35 o 5 1 3 263.80 251.58 2.33 o 6 1 3 196.39 193.17 2.26 o 7 1 3 27.82 27.12 0.82 o 8 1 3 52.17 51.96 1.34 o 9 1 3 15.12 16.88 0.53 o 10 1 3 0.17 0.74 0.31 o 11 1 3 0.72 0.86 0.31 o 12 1 3 5.60 5.93 0.30 o -12 2 3 0.35 0.04 0.16 o -11 2 3 16.82 15.76 0.49 o -10 2 3 28.69 27.47 0.78 o -9 2 3 0.59 0.79 0.40 o -8 2 3 98.82 99.83 1.78 o -7 2 3 5.90 5.60 0.31 o -6 2 3 196.80 203.07 2.32 o -5 2 3 85.91 71.51 1.26 o -4 2 3 197.67 201.09 1.90 o -3 2 3 77.62 85.28 1.15 o -2 2 3 38.61 42.75 0.79 o -1 2 3 87.62 89.12 1.06 o 0 2 3 83.70 87.96 1.07 o 1 2 3 140.94 134.26 1.35 o 2 2 3 526.53 548.70 3.00 o 3 2 3 60.39 63.84 1.09 o 4 2 3 142.48 147.35 1.82 o 5 2 3 117.14 118.65 1.77 o 6 2 3 110.43 112.47 1.85 o 7 2 3 12.77 11.20 0.42 o 8 2 3 28.21 24.61 0.74 o 9 2 3 38.22 35.84 0.97 o 10 2 3 0.59 0.83 0.32 o 11 2 3 9.42 9.29 0.37 o -11 3 3 13.91 16.16 0.50 o -10 3 3 1.27 1.15 0.39 o -9 3 3 8.18 7.74 0.39 o -8 3 3 126.01 120.79 2.06 o -7 3 3 22.26 22.45 0.65 o -6 3 3 5.54 5.45 0.35 o -5 3 3 41.31 40.24 1.16 o -4 3 3 50.61 58.02 1.26 o -3 3 3 24.32 23.96 0.67 o -2 3 3 1.04 0.76 0.28 o -1 3 3 393.23 404.13 2.88 o 0 3 3 200.47 218.01 1.97 o 1 3 3 5.00 6.32 0.27 o 2 3 3 168.17 182.69 2.09 o 3 3 3 106.69 107.81 1.68 o 4 3 3 114.26 111.47 1.84 o 5 3 3 127.13 128.64 2.07 o 6 3 3 79.37 72.94 1.63 o 7 3 3 31.71 33.38 0.98 o 8 3 3 24.37 24.81 0.74 o 9 3 3 2.78 3.27 0.31 o 10 3 3 0.55 0.42 0.25 o -10 4 3 7.71 9.36 0.38 o -9 4 3 17.95 17.91 0.52 o -8 4 3 20.25 19.35 0.56 o -7 4 3 0.51 0.77 0.41 o -6 4 3 40.82 42.87 1.27 o -5 4 3 60.99 58.40 1.52 o 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