#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/93/2209324.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_2209324_Fobs loop_ _publ_author_name 'Fischer, Andreas' _publ_section_title ; (R)-1-Phenylethanaminium bromide ; _journal_coeditor_code SJ2077 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2556 _journal_page_last o2557 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.5320 _cell_length_b 8.6960 _cell_length_c 19.3640 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file sj2077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.91 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 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 6418.62 6756.12 222.88 o 4 0 0 765.85 751.72 21.05 o 6 0 0 641.29 614.44 14.55 o 2 1 0 13937.29 14177.04 315.58 o 3 1 0 145.23 159.64 6.37 o 4 1 0 2658.80 2577.18 25.19 o 5 1 0 15.34 26.92 10.21 o 6 1 0 12.99 18.08 8.02 o 0 2 0 3514.32 3748.26 129.64 o 1 2 0 22.07 25.69 5.21 o 2 2 0 2505.39 2701.89 112.72 o 3 2 0 2.74 291.40 49.19 o 4 2 0 467.27 475.01 14.72 o 5 2 0 0.91 4.03 6.29 o 6 2 0 342.81 349.19 31.58 o 1 3 0 6.94 7.44 3.64 o 2 3 0 1601.29 1552.38 64.94 o 3 3 0 41.45 45.77 7.37 o 4 3 0 1323.31 1322.02 31.08 o 5 3 0 2.38 42.42 19.50 o 6 3 0 0.03 -15.56 17.98 o 0 4 0 2946.56 2744.20 111.56 o 1 4 0 499.33 487.47 20.24 o 2 4 0 369.51 396.15 14.77 o 3 4 0 207.54 198.79 10.77 o 4 4 0 360.22 350.12 14.92 o 5 4 0 0.70 33.06 9.09 o 6 4 0 281.22 252.02 37.07 o 1 5 0 401.65 360.67 9.58 o 2 5 0 2118.30 2264.30 95.86 o 3 5 0 45.92 58.04 10.32 o 4 5 0 577.71 626.40 17.04 o 5 5 0 71.91 82.85 16.11 o 6 5 0 1.00 40.75 27.99 o 0 6 0 2912.46 3086.55 127.82 o 1 6 0 91.93 98.59 8.94 o 2 6 0 653.39 697.93 19.62 o 3 6 0 190.00 224.73 10.59 o 4 6 0 128.54 144.39 11.55 o 5 6 0 42.03 44.20 19.25 o 6 6 0 89.00 155.81 46.16 o 1 7 0 208.93 216.90 11.05 o 2 7 0 975.75 1006.27 32.80 o 3 7 0 95.27 115.61 12.67 o 4 7 0 317.13 367.96 12.63 o 5 7 0 13.95 3.73 22.38 o 0 8 0 900.66 967.64 25.09 o 1 8 0 2.49 -1.77 9.38 o 2 8 0 173.48 187.25 10.71 o 3 8 0 151.27 156.80 12.39 o 4 8 0 64.18 25.19 14.46 o 5 8 0 27.09 92.23 35.85 o 1 9 0 202.20 186.68 13.24 o 2 9 0 169.21 177.38 13.38 o 3 9 0 7.58 0.48 17.31 o 4 9 0 96.17 179.96 49.37 o 0 10 0 115.88 88.25 34.72 o 1 10 0 51.00 23.77 32.55 o 2 10 0 10.85 33.14 20.09 o 3 10 0 52.37 49.74 64.63 o 1 11 0 42.46 104.40 32.53 o 2 0 1 12.81 19.00 3.36 o 3 0 1 2538.39 2364.17 23.85 o 4 0 1 308.91 311.52 6.97 o 5 0 1 206.33 196.89 13.00 o 6 0 1 12.96 12.18 9.07 o 7 0 1 36.09 -21.10 32.72 o -7 1 1 81.05 107.87 33.67 o -6 1 1 42.84 37.44 9.24 o -5 1 1 697.39 700.74 14.78 o -4 1 1 54.27 62.13 5.36 o -3 1 1 109.42 115.74 4.05 o -2 1 1 459.15 438.05 9.16 o 2 1 1 471.53 454.10 11.46 o 3 1 1 102.93 113.59 5.64 o 4 1 1 37.69 46.74 5.42 o 5 1 1 729.11 710.27 11.96 o 6 1 1 32.35 92.35 12.44 o -6 2 1 30.53 38.79 11.28 o -5 2 1 224.17 214.45 10.94 o -4 2 1 11.49 24.96 8.61 o -3 2 1 4624.53 4529.84 39.36 o -2 2 1 656.71 674.47 28.37 o -1 2 1 5788.94 6310.76 268.13 o 0 2 1 1721.51 1681.57 50.25 o 1 2 1 6665.97 7378.96 319.38 o 2 2 1 584.94 564.80 24.70 o 3 2 1 4775.13 4815.28 68.83 o 4 2 1 18.30 11.98 5.58 o 5 2 1 228.50 233.47 6.47 o 6 2 1 28.68 56.16 12.24 o -6 3 1 23.23 37.01 10.33 o -5 3 1 513.60 507.31 17.65 o -4 3 1 370.38 367.57 17.24 o -3 3 1 34.64 23.43 7.70 o -2 3 1 377.03 403.27 20.82 o -1 3 1 10377.63 11070.83 424.53 o 0 3 1 588.38 600.25 16.82 o 1 3 1 11117.89 12520.72 559.61 o 2 3 1 471.51 485.03 16.23 o 3 3 1 31.96 39.57 5.41 o 4 3 1 376.09 361.13 10.13 o 5 3 1 543.66 530.09 17.15 o 6 3 1 18.96 10.77 13.04 o -6 4 1 22.04 21.41 28.25 o -5 4 1 224.34 247.79 12.16 o -4 4 1 90.30 105.10 9.74 o -3 4 1 2705.63 2832.66 102.50 o -2 4 1 896.63 926.75 35.71 o -1 4 1 2523.18 2656.46 65.05 o 0 4 1 237.89 223.34 10.99 o 1 4 1 2264.65 2460.09 100.36 o 2 4 1 880.18 902.04 28.40 o 3 4 1 2808.56 2871.81 94.02 o 4 4 1 78.53 102.15 8.57 o 5 4 1 218.90 222.44 10.68 o 6 4 1 23.71 51.20 17.77 o -6 5 1 18.19 19.08 79.85 o -5 5 1 365.80 361.62 14.80 o -4 5 1 83.69 106.60 10.94 o -3 5 1 3.38 13.21 6.52 o -2 5 1 119.84 126.24 8.00 o -1 5 1 3688.08 4038.28 141.04 o 0 5 1 481.96 490.76 15.69 o 1 5 1 3715.07 3944.81 129.32 o 2 5 1 74.26 84.56 6.38 o 3 5 1 4.94 6.29 6.94 o 4 5 1 74.26 80.24 16.91 o 5 5 1 383.92 368.65 10.53 o 6 5 1 19.05 -2.02 22.77 o -6 6 1 12.76 21.28 39.19 o -5 6 1 89.76 118.77 12.69 o -4 6 1 54.44 72.69 16.71 o -3 6 1 1434.08 1531.93 61.95 o -2 6 1 96.41 116.03 7.91 o -1 6 1 677.02 693.67 17.39 o 0 6 1 362.14 343.35 9.89 o 1 6 1 654.19 713.54 36.08 o 2 6 1 95.43 90.46 7.18 o 3 6 1 1388.20 1482.45 46.62 o 4 6 1 50.27 53.25 9.71 o 5 6 1 88.03 76.75 22.36 o 6 6 1 10.62 -12.02 34.65 o -5 7 1 143.84 160.03 27.10 o -4 7 1 64.66 94.20 18.69 o -3 7 1 15.26 11.08 11.01 o -2 7 1 420.37 463.33 15.99 o -1 7 1 1032.31 1042.58 30.98 o 0 7 1 234.53 232.31 11.99 o 1 7 1 977.17 1046.76 25.02 o 2 7 1 391.15 408.24 12.92 o 3 7 1 13.64 4.88 10.26 o 4 7 1 66.28 130.13 16.49 o 5 7 1 131.74 163.55 22.50 o -5 8 1 18.56 23.66 83.21 o -4 8 1 36.77 81.14 24.34 o -3 8 1 324.56 323.29 15.66 o -2 8 1 136.53 173.40 18.57 o -1 8 1 278.01 262.02 9.76 o 0 8 1 408.12 386.48 9.78 o 1 8 1 324.35 288.58 11.97 o 2 8 1 163.82 153.10 10.20 o 3 8 1 313.25 317.37 16.20 o 4 8 1 38.26 42.92 14.52 o 5 8 1 21.33 -50.11 42.84 o -4 9 1 54.50 -32.39 33.29 o -3 9 1 13.38 44.77 16.65 o -2 9 1 100.27 95.57 11.43 o -1 9 1 370.43 372.90 15.53 o 0 9 1 42.97 11.97 11.03 o 1 9 1 354.68 361.36 25.59 o 2 9 1 119.15 128.72 15.39 o 3 9 1 13.81 18.86 18.61 o 4 9 1 57.91 74.71 31.22 o -3 10 1 134.33 124.48 31.65 o -2 10 1 43.92 25.58 24.52 o -1 10 1 62.21 30.16 35.87 o 0 10 1 123.25 78.87 35.90 o 1 10 1 51.37 -29.67 19.78 o 2 10 1 37.21 22.08 34.31 o 3 10 1 137.50 131.16 34.34 o -1 11 1 64.63 99.73 38.43 o 0 11 1 0.52 18.05 55.06 o 1 11 1 74.67 80.23 48.49 o 2 0 2 2531.03 2571.23 46.25 o 3 0 2 59.00 75.98 5.45 o 4 0 2 517.63 496.43 9.95 o 5 0 2 153.29 145.08 5.65 o 6 0 2 370.48 353.78 10.29 o 7 0 2 59.19 64.36 33.34 o -7 1 2 0.86 85.42 38.06 o -6 1 2 4.43 15.92 11.82 o -5 1 2 130.34 130.15 7.82 o -4 1 2 1708.94 1628.06 16.60 o -3 1 2 2069.33 2018.72 29.85 o -2 1 2 5710.83 5568.59 52.47 o -1 1 2 4195.52 4222.79 120.78 o 1 1 2 4496.35 4770.98 131.77 o 2 1 2 5248.74 5272.38 63.55 o 3 1 2 2291.13 2249.43 34.29 o 4 1 2 1744.79 1673.30 26.25 o 5 1 2 119.84 125.37 9.05 o 6 1 2 5.31 3.75 12.59 o 7 1 2 1.18 -26.08 29.38 o -7 2 2 26.59 29.49 46.38 o -6 2 2 343.55 323.08 12.63 o -5 2 2 257.33 254.44 10.80 o -4 2 2 367.75 365.72 13.29 o -3 2 2 15.41 24.36 8.12 o -2 2 2 1053.83 1047.67 28.83 o -1 2 2 4876.06 5192.27 210.13 o 0 2 2 21290.80 22298.76 679.25 o 1 2 2 4803.80 5170.36 172.10 o 2 2 2 1128.82 1168.76 38.32 o 3 2 2 5.81 29.25 8.36 o 4 2 2 344.43 340.57 6.73 o 5 2 2 300.00 273.17 11.27 o 6 2 2 314.76 352.73 26.08 o 7 2 2 26.38 46.27 54.19 o -6 3 2 2.10 10.01 11.14 o -5 3 2 61.86 81.34 11.60 o -4 3 2 1042.52 1033.16 18.81 o -3 3 2 692.05 703.33 20.82 o -2 3 2 4248.41 4613.38 192.43 o -1 3 2 0.57 -2.03 3.11 o 0 3 2 316.73 324.97 7.37 o 1 3 2 17.39 26.93 4.66 o 2 3 2 4111.73 4417.63 169.38 o 3 3 2 695.93 733.18 15.01 o 4 3 2 948.72 982.25 12.40 o 5 3 2 64.05 72.71 12.28 o 6 3 2 1.10 -3.85 20.22 o -6 4 2 137.86 107.27 26.44 o -5 4 2 105.02 108.90 13.24 o -4 4 2 267.39 285.05 11.37 o -3 4 2 175.72 207.25 14.86 o -2 4 2 1581.02 1690.95 72.36 o -1 4 2 251.26 223.17 9.38 o 0 4 2 4210.73 4241.85 103.18 o 1 4 2 299.46 288.43 10.15 o 2 4 2 1518.94 1622.94 66.26 o 3 4 2 142.22 171.89 16.28 o 4 4 2 210.26 239.82 13.46 o 5 4 2 89.97 83.36 6.94 o 6 4 2 130.59 150.93 72.18 o -6 5 2 0.11 -23.43 76.74 o -5 5 2 31.34 74.62 18.76 o -4 5 2 504.35 550.51 19.77 o -3 5 2 340.54 355.03 18.83 o -2 5 2 1109.67 1143.17 38.43 o -1 5 2 959.50 918.62 26.28 o 0 5 2 253.39 242.23 8.21 o 1 5 2 876.16 881.57 25.77 o 2 5 2 1057.05 1112.83 42.93 o 3 5 2 289.34 324.90 13.47 o 4 5 2 541.35 590.30 13.47 o 5 5 2 32.79 76.44 19.02 o 6 5 2 0.77 -16.16 33.25 o -6 6 2 109.90 112.66 42.09 o -5 6 2 93.76 121.91 19.78 o -4 6 2 136.96 150.43 9.46 o -3 6 2 347.14 348.77 12.99 o -2 6 2 219.60 227.32 8.93 o -1 6 2 435.03 430.31 9.33 o 0 6 2 1296.83 1236.61 33.10 o 1 6 2 462.01 466.33 15.77 o 2 6 2 217.15 231.48 11.50 o 3 6 2 382.76 361.23 15.22 o 4 6 2 145.17 177.92 20.13 o 5 6 2 90.75 65.65 12.83 o 6 6 2 107.70 79.61 60.48 o -5 7 2 31.35 -4.95 22.99 o -4 7 2 272.91 318.67 24.34 o -3 7 2 137.69 149.65 12.34 o -2 7 2 687.24 713.50 21.05 o -1 7 2 298.57 350.37 20.03 o 0 7 2 22.86 22.57 8.11 o 1 7 2 286.88 308.85 15.09 o 2 7 2 737.06 733.31 25.46 o 3 7 2 151.63 139.54 11.48 o 4 7 2 262.14 275.23 16.04 o 5 7 2 35.18 75.89 44.68 o -5 8 2 25.87 76.70 27.81 o -4 8 2 104.78 108.71 40.46 o -3 8 2 58.12 46.43 11.76 o -2 8 2 146.34 136.67 11.30 o -1 8 2 88.02 86.65 14.08 o 0 8 2 862.33 847.47 17.21 o 1 8 2 104.31 98.86 13.37 o 2 8 2 167.00 195.81 11.24 o 3 8 2 45.97 41.32 10.42 o 4 8 2 113.20 138.12 16.32 o 5 8 2 26.41 119.75 29.66 o -4 9 2 57.33 59.02 49.97 o -3 9 2 34.70 74.17 49.97 o -2 9 2 281.45 270.52 23.88 o -1 9 2 45.85 27.24 12.42 o 0 9 2 19.32 37.78 13.45 o 1 9 2 47.38 66.18 11.78 o 2 9 2 271.46 247.95 14.37 o 3 9 2 35.21 43.13 16.38 o 4 9 2 64.98 22.26 24.10 o -3 10 2 35.64 82.22 47.57 o -2 10 2 50.84 48.82 30.88 o -1 10 2 63.68 42.00 29.24 o 0 10 2 221.36 135.31 31.23 o 1 10 2 51.49 27.86 24.97 o 2 10 2 49.84 24.90 21.47 o 3 10 2 37.05 60.73 44.45 o 0 11 2 56.88 71.91 50.08 o 1 11 2 84.07 149.71 46.63 o 1 0 3 3387.47 3615.74 147.49 o 2 0 3 1808.92 1803.96 28.09 o 3 0 3 2867.56 2804.95 25.55 o 4 0 3 443.30 436.73 15.63 o 5 0 3 68.13 83.07 10.69 o 6 0 3 12.32 12.65 7.86 o 7 0 3 13.16 21.61 36.86 o -7 1 3 52.08 3.63 35.16 o -6 1 3 148.59 147.13 13.59 o -5 1 3 284.67 288.41 8.03 o -4 1 3 363.30 353.32 8.85 o -3 1 3 90.08 85.03 4.69 o -2 1 3 425.65 358.59 11.97 o -1 1 3 7370.10 7938.11 178.55 o 1 1 3 7913.27 8700.77 200.93 o 2 1 3 516.64 480.77 13.84 o 3 1 3 81.00 84.02 7.50 o 4 1 3 323.51 306.40 9.34 o 5 1 3 302.34 307.14 9.80 o 6 1 3 167.37 172.93 12.41 o -7 2 3 13.27 -32.03 52.19 o -6 2 3 6.03 30.16 17.69 o -5 2 3 235.66 244.19 17.99 o -4 2 3 694.71 634.55 11.74 o -3 2 3 1903.19 1882.78 45.66 o -2 2 3 1773.13 1698.49 61.20 o -1 2 3 1126.74 1224.01 35.26 o 0 2 3 557.82 522.08 14.86 o 1 2 3 965.48 1052.37 28.14 o 2 2 3 1476.63 1472.13 40.55 o 3 2 3 1965.09 1958.07 38.85 o 4 2 3 666.66 646.81 22.73 o 5 2 3 241.62 244.56 13.90 o 6 2 3 6.24 54.39 13.66 o 7 2 3 17.84 -5.16 45.29 o -6 3 3 149.32 159.42 15.54 o -5 3 3 554.01 553.04 20.77 o -4 3 3 101.48 96.02 10.00 o -3 3 3 65.47 81.31 9.30 o -2 3 3 1075.41 1125.91 42.37 o -1 3 3 2471.34 2530.50 85.82 o 0 3 3 7580.22 8041.58 223.28 o 1 3 3 2420.76 2642.55 77.25 o 2 3 3 1013.90 1074.73 33.35 o 3 3 3 80.65 82.01 5.39 o 4 3 3 103.80 101.45 6.25 o 5 3 3 590.96 580.63 25.26 o 6 3 3 147.14 200.29 16.38 o -6 4 3 7.75 -2.17 16.01 o -5 4 3 167.19 145.82 14.87 o -4 4 3 653.15 676.14 22.18 o -3 4 3 2175.09 2289.06 99.45 o -2 4 3 2725.08 2798.21 102.50 o -1 4 3 1400.34 1375.28 46.76 o 0 4 3 376.28 354.36 11.39 o 1 4 3 1550.33 1589.95 50.93 o 2 4 3 2989.95 3176.60 100.89 o 3 4 3 2246.45 2336.03 54.59 o 4 4 3 681.74 676.26 16.82 o 5 4 3 159.22 176.76 15.69 o 6 4 3 4.86 58.21 33.18 o -6 5 3 89.90 92.01 34.61 o -5 5 3 155.87 150.04 12.07 o -4 5 3 184.08 205.87 15.66 o -3 5 3 313.80 312.25 15.30 o -2 5 3 738.32 720.22 24.06 o -1 5 3 1875.96 1856.21 34.58 o 0 5 3 3290.19 3500.53 114.64 o 1 5 3 1902.08 1936.52 40.32 o 2 5 3 774.07 790.56 26.89 o 3 5 3 307.65 323.09 12.85 o 4 5 3 217.22 220.56 9.95 o 5 5 3 162.91 162.36 15.35 o 6 5 3 91.92 114.24 37.44 o -6 6 3 4.72 -48.12 49.72 o -5 6 3 23.01 52.50 19.41 o -4 6 3 229.22 264.61 22.95 o -3 6 3 286.99 285.06 12.80 o -2 6 3 695.65 663.27 18.97 o -1 6 3 539.03 537.38 11.67 o 0 6 3 16.71 21.24 9.74 o 1 6 3 539.05 538.83 21.63 o 2 6 3 714.62 728.08 21.84 o 3 6 3 296.02 306.55 9.92 o 4 6 3 230.88 244.78 11.62 o 5 6 3 21.73 89.95 24.36 o 6 6 3 5.14 85.41 92.59 o -5 7 3 46.00 31.60 17.05 o -4 7 3 96.97 79.86 13.04 o -3 7 3 17.05 29.21 13.42 o -2 7 3 73.90 74.91 9.86 o -1 7 3 491.07 487.91 16.03 o 0 7 3 693.71 654.29 15.09 o 1 7 3 475.11 487.82 19.94 o 2 7 3 44.39 36.07 8.41 o 3 7 3 18.87 17.62 13.72 o 4 7 3 93.63 132.34 13.86 o 5 7 3 48.35 5.30 21.80 o -5 8 3 17.42 86.59 49.12 o -4 8 3 67.19 97.80 15.35 o -3 8 3 226.29 209.62 15.90 o -2 8 3 332.50 334.61 18.31 o -1 8 3 106.65 86.36 9.51 o 0 8 3 149.89 152.27 16.69 o 1 8 3 109.35 109.42 16.02 o 2 8 3 299.53 307.37 17.40 o 3 8 3 204.51 239.35 18.00 o 4 8 3 57.87 50.22 21.02 o 5 8 3 16.67 27.57 31.18 o -4 9 3 58.10 277.75 45.10 o -3 9 3 63.37 45.96 21.14 o -2 9 3 160.61 195.17 23.83 o -1 9 3 140.57 165.41 19.04 o 0 9 3 220.47 193.84 22.86 o 1 9 3 122.46 132.88 17.64 o 2 9 3 161.58 204.17 19.78 o 3 9 3 65.23 104.07 29.17 o 4 9 3 53.07 12.79 25.13 o -3 10 3 60.97 169.43 71.95 o -2 10 3 67.06 52.05 19.83 o -1 10 3 95.40 126.80 17.54 o 0 10 3 109.97 83.54 54.39 o 1 10 3 99.34 87.34 35.23 o 2 10 3 69.78 98.28 95.09 o 3 10 3 57.71 76.89 71.95 o -1 11 3 67.37 44.22 73.75 o 0 11 3 48.15 23.61 53.35 o 1 11 3 71.14 31.60 51.86 o 1 0 4 14050.46 14175.59 425.77 o 2 0 4 1034.20 1056.56 25.59 o 3 0 4 170.10 174.22 5.63 o 4 0 4 53.00 55.62 5.06 o 5 0 4 564.31 520.42 13.31 o 6 0 4 169.76 185.13 12.87 o 7 0 4 85.58 -44.74 41.55 o -7 1 4 19.88 41.98 38.28 o -6 1 4 4.45 13.60 7.29 o -5 1 4 312.66 298.86 11.31 o -4 1 4 669.93 674.86 10.97 o -3 1 4 3947.24 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