#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:06:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/40/2204088.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_2204088_Fobs loop_ _publ_author_name 'Sun, Yu-Xi' 'You, Zhong-Lu' _publ_section_title ; 2-Ammonio-3-phenylpropanoic acid--monohydrogen sulfate--2-ammonio-3-phenylpropanoate (1/1/1) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1447 _journal_page_last o1448 _journal_volume 60 _journal_year 2004 _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 97.047 _cell_angle_gamma 90.000 _cell_length_a 13.4389 _cell_length_b 4.8784 _cell_length_c 15.4830 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file su6127Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0405201m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.19 _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 -5 0 53.83 467.99 251.05 o 2 -5 0 8.65 70.99 66.16 o 3 -5 0 73.89 134.08 57.40 o 4 -5 0 40.06 50.98 37.16 o 5 -5 0 16.84 48.92 38.34 o 6 -5 0 249.83 256.71 61.18 o 7 -5 0 34.42 80.93 38.67 o 8 -5 0 6.23 -14.51 22.95 o 9 -5 0 10.63 26.53 31.26 o 0 -4 0 137.93 144.23 111.19 o 1 -4 0 21.57 36.39 23.12 o 2 -4 0 127.11 194.70 203.21 o 3 -4 0 16.06 28.81 22.16 o 4 -4 0 106.74 110.71 37.00 o 5 -4 0 98.41 66.60 30.09 o 6 -4 0 172.04 103.76 34.08 o 7 -4 0 17.39 29.04 21.76 o 8 -4 0 108.57 100.36 33.04 o 9 -4 0 3.89 6.42 17.55 o 10 -4 0 39.88 23.82 20.29 o 11 -4 0 55.88 80.03 31.84 o 12 -4 0 24.30 36.46 27.52 o 1 -3 0 98.32 70.87 55.57 o 2 -3 0 553.35 556.45 39.81 o 3 -3 0 108.08 114.88 22.69 o 4 -3 0 312.49 348.19 51.73 o 5 -3 0 177.46 171.60 34.89 o 6 -3 0 34.33 20.41 17.70 o 7 -3 0 43.65 86.47 33.21 o 8 -3 0 207.70 321.33 90.61 o 9 -3 0 234.91 709.41 155.84 o 10 -3 0 38.74 24.13 22.95 o 11 -3 0 2.04 5.51 13.18 o 12 -3 0 125.28 142.05 65.54 o 13 -3 0 31.74 60.99 18.60 o 14 -3 0 95.83 97.63 40.54 o 2 -2 0 802.14 902.66 64.52 o 3 -2 0 570.80 613.05 30.02 o 4 -2 0 456.24 504.38 23.39 o 5 -2 0 213.53 221.93 33.87 o 6 -2 0 39.90 45.14 14.61 o 7 -2 0 722.10 809.33 61.20 o 8 -2 0 199.66 167.81 25.67 o 9 -2 0 376.50 375.01 38.21 o 10 -2 0 50.50 65.79 17.13 o 11 -2 0 81.83 67.31 26.91 o 12 -2 0 33.53 36.47 13.56 o 13 -2 0 28.95 17.74 12.82 o 14 -2 0 12.05 13.76 16.25 o 15 -2 0 91.45 89.98 35.71 o 1 -1 0 946.30 836.57 49.32 o 2 -1 0 439.62 535.29 35.61 o 3 -1 0 3603.28 2949.97 139.61 o 4 -1 0 423.23 396.76 31.36 o 5 -1 0 2103.75 2054.70 101.52 o 6 -1 0 201.44 246.64 30.46 o 7 -1 0 619.53 613.77 46.37 o 8 -1 0 3.25 -2.63 4.89 o 9 -1 0 236.37 207.21 24.63 o 10 -1 0 506.04 557.94 43.07 o 11 -1 0 89.66 87.63 16.73 o 12 -1 0 855.21 810.65 55.62 o 13 -1 0 52.66 63.66 23.49 o 14 -1 0 29.16 22.25 19.24 o 15 -1 0 3.80 -15.67 17.96 o 16 -1 0 77.32 35.19 35.11 o 1 0 0 0.05 0.89 0.63 o 2 0 0 51.84 53.06 5.52 o 3 0 0 636.14 643.83 24.98 o 4 0 0 1611.21 1556.58 52.83 o 5 0 0 128.77 145.29 13.27 o 6 0 0 308.25 296.25 16.17 o 7 0 0 277.98 270.50 17.18 o 8 0 0 751.98 710.74 35.18 o 9 0 0 104.20 102.58 14.01 o 10 0 0 105.30 100.14 17.77 o 11 0 0 79.92 80.41 26.18 o 12 0 0 40.17 76.44 26.84 o 13 0 0 28.99 52.41 24.40 o 14 0 0 124.21 127.06 38.41 o 15 0 0 176.67 244.23 55.94 o 16 0 0 12.38 11.20 26.42 o 1 1 0 966.94 827.89 30.98 o 2 1 0 442.86 457.78 35.06 o 3 1 0 3577.48 3138.90 100.91 o 4 1 0 425.87 383.59 25.12 o 5 1 0 2080.53 1970.46 75.96 o 6 1 0 206.70 257.27 34.31 o 7 1 0 621.71 583.50 25.61 o 8 1 0 3.01 -2.47 8.82 o 9 1 0 233.41 191.41 37.41 o 10 1 0 507.78 394.97 55.94 o 11 1 0 88.49 109.08 31.66 o 12 1 0 859.73 872.22 81.93 o 13 1 0 52.27 69.65 28.46 o 14 1 0 26.86 -11.97 19.24 o 15 1 0 3.56 7.70 26.49 o 16 1 0 80.35 88.11 47.74 o 0 2 0 189.30 186.86 29.20 o 1 2 0 1081.21 1133.45 48.95 o 2 2 0 782.71 765.83 61.05 o 3 2 0 567.62 632.08 56.18 o 4 2 0 453.32 505.96 38.29 o 5 2 0 215.92 230.10 29.60 o 6 2 0 42.12 45.86 20.23 o 7 2 0 715.11 711.13 68.56 o 8 2 0 201.65 260.81 49.83 o 9 2 0 379.31 376.25 61.12 o 10 2 0 49.46 90.91 33.28 o 11 2 0 86.39 105.93 34.51 o 12 2 0 33.68 66.77 29.14 o 13 2 0 28.96 55.85 30.37 o 14 2 0 11.79 16.78 24.27 o 15 2 0 89.64 92.53 30.86 o 8 3 0 204.79 203.89 51.23 o 9 3 0 236.67 235.98 62.11 o 10 3 0 35.78 56.61 30.83 o 11 3 0 2.11 -9.34 22.56 o 12 3 0 121.44 87.70 41.43 o 13 3 0 31.66 41.66 27.96 o 14 3 0 92.31 49.83 23.77 o -9 -5 1 10.49 10.70 24.48 o -8 -5 1 6.46 19.56 25.21 o -7 -5 1 30.82 23.64 26.59 o -6 -5 1 71.84 57.11 33.97 o -5 -5 1 8.66 2.03 25.81 o -4 -5 1 58.40 37.30 36.27 o -3 -5 1 124.46 192.81 61.68 o -2 -5 1 27.10 113.79 64.72 o -1 -5 1 14.91 144.54 74.44 o 1 -5 1 73.63 537.78 214.01 o 2 -5 1 63.35 155.30 79.30 o 3 -5 1 53.70 112.76 52.55 o 4 -5 1 109.86 123.48 53.19 o 5 -5 1 26.00 37.16 34.97 o 6 -5 1 27.08 7.14 32.60 o 7 -5 1 18.32 19.71 27.02 o 8 -5 1 6.18 26.99 29.81 o 9 -5 1 7.23 14.68 30.93 o -12 -4 1 0.10 -15.93 16.67 o -11 -4 1 26.48 15.97 21.89 o -10 -4 1 16.47 2.62 18.43 o -9 -4 1 49.57 68.02 65.98 o -8 -4 1 117.99 738.71 283.10 o -7 -4 1 34.40 29.06 58.20 o -6 -4 1 10.83 29.08 27.79 o -5 -4 1 53.61 56.71 23.76 o -4 -4 1 280.70 298.73 94.43 o -3 -4 1 83.23 115.30 51.50 o -2 -4 1 157.22 156.05 86.11 o -1 -4 1 150.48 182.17 147.17 o 0 -4 1 198.31 237.91 51.14 o 1 -4 1 162.35 194.74 44.37 o 2 -4 1 276.76 332.19 69.34 o 3 -4 1 52.83 40.75 27.43 o 4 -4 1 30.10 54.03 29.19 o 5 -4 1 216.85 236.46 53.43 o 6 -4 1 22.91 72.71 29.75 o 7 -4 1 11.36 41.69 24.99 o 8 -4 1 10.50 -3.18 17.39 o 9 -4 1 9.91 6.19 20.16 o 10 -4 1 29.47 36.28 23.05 o 11 -4 1 60.45 63.97 28.46 o 12 -4 1 3.73 15.25 27.69 o -14 -3 1 103.28 101.47 23.16 o -13 -3 1 22.26 59.32 19.39 o -12 -3 1 52.44 61.89 17.49 o -11 -3 1 45.42 45.80 15.95 o -10 -3 1 41.70 61.40 20.18 o -9 -3 1 159.47 155.83 27.12 o -8 -3 1 256.41 244.23 46.91 o -7 -3 1 80.14 48.93 17.70 o -6 -3 1 17.69 16.02 12.16 o -5 -3 1 113.63 138.60 25.89 o -4 -3 1 546.99 622.01 52.44 o -3 -3 1 75.42 76.03 31.02 o -2 -3 1 14.86 28.37 11.72 o -1 -3 1 69.15 42.36 21.90 o 0 -3 1 16.64 7.16 11.61 o 1 -3 1 125.31 130.13 26.89 o 2 -3 1 157.21 183.20 24.04 o 3 -3 1 157.41 169.29 21.38 o 4 -3 1 12.90 30.38 17.48 o 5 -3 1 271.44 225.15 43.49 o 6 -3 1 166.91 133.92 33.49 o 7 -3 1 27.08 37.71 19.07 o 8 -3 1 300.38 296.64 50.11 o 9 -3 1 142.04 91.52 27.57 o 10 -3 1 36.45 41.24 19.96 o 11 -3 1 30.70 15.47 19.01 o 12 -3 1 70.93 39.89 23.66 o 13 -3 1 20.74 47.72 97.36 o 14 -3 1 52.44 48.74 45.31 o -15 -2 1 38.58 77.08 30.70 o -14 -2 1 29.29 45.19 25.46 o -13 -2 1 3.74 15.63 11.18 o -12 -2 1 13.17 8.87 10.51 o -11 -2 1 201.05 164.07 25.53 o -10 -2 1 124.61 143.96 23.54 o -9 -2 1 169.01 135.18 30.94 o -8 -2 1 346.26 333.26 33.08 o -7 -2 1 502.67 600.09 55.28 o -6 -2 1 41.42 25.11 9.28 o -5 -2 1 280.36 286.86 27.79 o -4 -2 1 78.50 102.78 18.06 o -3 -2 1 374.13 336.45 47.76 o -2 -2 1 1840.28 1717.53 100.54 o 0 -2 1 202.10 212.17 29.89 o 2 -2 1 917.79 915.08 89.44 o 3 -2 1 556.15 620.66 42.78 o 4 -2 1 89.69 93.67 9.03 o 5 -2 1 176.58 187.88 33.41 o 6 -2 1 627.71 571.51 50.71 o 7 -2 1 185.54 206.18 35.22 o 8 -2 1 290.38 324.26 44.39 o 9 -2 1 594.80 626.67 57.33 o 10 -2 1 87.01 68.60 22.08 o 11 -2 1 45.83 81.77 20.61 o 12 -2 1 88.16 116.61 26.34 o 13 -2 1 28.60 28.76 13.81 o 14 -2 1 57.56 60.19 22.17 o 15 -2 1 106.45 136.01 43.34 o -16 -1 1 128.38 94.06 39.08 o -15 -1 1 19.42 3.25 21.82 o -14 -1 1 55.09 62.69 26.48 o -13 -1 1 86.04 78.58 26.85 o -12 -1 1 288.75 231.23 24.19 o -11 -1 1 213.82 197.74 21.86 o -10 -1 1 548.75 479.10 48.43 o -9 -1 1 177.53 149.37 17.12 o -8 -1 1 181.28 188.02 18.33 o -7 -1 1 545.11 570.08 32.74 o -6 -1 1 544.85 581.03 31.63 o -5 -1 1 319.67 287.25 20.91 o -4 -1 1 234.68 264.38 18.93 o -3 -1 1 2142.43 2019.31 67.24 o -1 -1 1 588.79 516.87 24.40 o 1 -1 1 1499.30 1402.45 58.33 o 2 -1 1 4900.83 4540.75 180.37 o 3 -1 1 2200.78 2148.24 64.75 o 4 -1 1 1442.48 1497.90 78.36 o 5 -1 1 2330.39 2407.96 118.22 o 6 -1 1 255.56 276.85 32.69 o 7 -1 1 203.34 216.40 30.76 o 8 -1 1 21.71 25.08 12.25 o 9 -1 1 346.05 290.47 39.45 o 10 -1 1 124.67 119.35 20.72 o 11 -1 1 93.45 66.77 16.56 o 12 -1 1 317.56 298.26 69.38 o 13 -1 1 41.17 5.95 15.68 o 14 -1 1 19.77 20.81 21.57 o 15 -1 1 7.14 20.85 24.94 o 16 -1 1 14.77 15.72 34.79 o -16 0 1 3.91 -1.60 30.65 o -15 0 1 54.74 76.63 32.15 o -14 0 1 0.33 7.12 17.01 o -13 0 1 24.40 38.27 20.63 o -12 0 1 36.04 40.55 22.64 o -11 0 1 232.45 239.99 42.16 o -10 0 1 78.52 73.48 17.51 o -9 0 1 736.98 753.94 47.98 o -8 0 1 265.12 278.06 18.40 o -7 0 1 0.51 2.97 3.99 o -6 0 1 146.77 153.09 12.74 o -5 0 1 650.08 509.57 20.21 o -4 0 1 1728.59 1596.11 43.56 o -3 0 1 2679.92 2572.08 62.79 o -2 0 1 2802.03 2527.03 59.66 o -1 0 1 2.18 -2.45 1.23 o 0 0 1 8551.61 6297.17 254.60 o 1 0 1 209.22 179.70 11.98 o 2 0 1 4496.84 4717.41 131.83 o 3 0 1 417.53 437.26 19.94 o 4 0 1 278.21 216.32 14.01 o 5 0 1 1465.14 1613.72 57.39 o 6 0 1 2.43 0.91 3.64 o 7 0 1 292.59 353.16 25.93 o 8 0 1 1440.01 1381.84 55.78 o 9 0 1 102.20 106.22 16.07 o 10 0 1 26.71 37.86 11.00 o 11 0 1 119.59 97.47 26.94 o 12 0 1 0.55 0.83 12.80 o 13 0 1 75.59 79.55 26.83 o 14 0 1 30.81 22.26 19.76 o 15 0 1 169.04 199.31 50.82 o 16 0 1 7.94 15.79 32.19 o -16 1 1 131.09 168.15 59.81 o -15 1 1 19.46 7.01 27.07 o -14 1 1 51.90 89.39 33.60 o -13 1 1 87.92 33.15 24.94 o -12 1 1 291.02 279.29 55.30 o -11 1 1 215.21 218.55 46.31 o -10 1 1 546.74 538.00 64.47 o -9 1 1 175.92 144.53 31.86 o -8 1 1 176.01 208.70 15.47 o -7 1 1 540.58 576.09 19.95 o -6 1 1 534.75 545.62 18.71 o -5 1 1 322.08 299.52 25.86 o -4 1 1 236.57 274.70 12.76 o -3 1 1 2113.15 2038.84 71.86 o 0 1 1 398.95 466.45 31.86 o 1 1 1 1492.49 1525.36 75.07 o 2 1 1 4905.67 4528.90 169.45 o 3 1 1 2210.65 2139.95 124.87 o 4 1 1 1436.95 1356.50 78.35 o 5 1 1 2294.56 2353.28 86.66 o 6 1 1 252.98 261.19 14.66 o 7 1 1 201.10 204.76 13.92 o 8 1 1 20.87 5.22 10.37 o 9 1 1 347.05 309.34 46.47 o 10 1 1 124.94 150.68 35.80 o 11 1 1 91.11 120.40 33.51 o 12 1 1 318.90 361.77 60.01 o 13 1 1 41.41 57.79 24.66 o 14 1 1 20.79 58.80 28.59 o 15 1 1 7.17 23.94 28.86 o 16 1 1 15.68 45.44 39.97 o -15 2 1 37.73 62.19 45.35 o -14 2 1 29.60 -18.28 23.88 o -13 2 1 2.96 4.83 22.70 o -12 2 1 13.03 11.97 17.62 o -11 2 1 202.08 199.56 48.27 o -10 2 1 124.62 100.52 34.14 o -9 2 1 171.38 181.98 43.33 o -8 2 1 344.28 282.34 52.31 o -7 2 1 494.09 526.50 67.35 o -6 2 1 42.47 19.83 13.67 o -5 2 1 271.14 231.33 40.85 o -4 2 1 78.31 107.67 14.26 o -3 2 1 376.66 433.65 29.47 o 0 2 1 199.09 208.75 32.34 o 2 2 1 897.47 942.47 68.08 o 3 2 1 554.71 614.62 55.81 o 4 2 1 93.95 69.48 15.91 o 5 2 1 177.61 198.25 38.05 o 6 2 1 618.55 548.91 97.03 o 7 2 1 180.57 174.68 28.12 o 8 2 1 292.03 244.59 35.16 o 9 2 1 591.57 518.86 70.67 o 10 2 1 87.11 143.52 40.51 o 11 2 1 46.92 43.40 24.16 o 12 2 1 86.51 61.52 29.29 o 13 2 1 30.40 48.00 28.56 o 14 2 1 57.96 84.84 36.08 o 15 2 1 104.29 113.60 37.46 o -14 3 1 101.11 133.34 41.42 o -13 3 1 22.34 27.89 29.16 o -12 3 1 49.91 23.94 30.39 o -11 3 1 45.36 17.50 20.81 o -10 3 1 41.53 43.38 30.09 o -9 3 1 160.43 171.25 47.05 o -3 3 1 72.10 57.53 17.80 o -2 3 1 15.84 37.03 16.08 o -1 3 1 69.40 133.12 29.56 o 0 3 1 17.63 0.49 10.86 o 1 3 1 130.21 118.02 30.20 o 2 3 1 157.25 206.18 43.67 o 3 3 1 151.22 215.64 46.88 o 4 3 1 12.81 23.63 16.77 o 5 3 1 266.64 254.90 54.35 o 6 3 1 163.44 191.05 49.81 o 7 3 1 29.35 15.50 22.06 o 8 3 1 302.81 260.48 58.48 o 9 3 1 144.62 147.45 44.18 o 10 3 1 34.03 -10.04 18.66 o 11 3 1 31.13 57.17 31.50 o 12 3 1 70.75 61.81 33.82 o 14 3 1 49.76 83.49 31.48 o -5 -5 2 46.88 804.46 347.24 o -4 -5 2 171.66 219.99 196.88 o -3 -5 2 135.64 266.67 60.77 o -2 -5 2 58.59 156.30 49.38 o -1 -5 2 33.51 35.81 70.50 o 1 -5 2 85.35 254.92 154.08 o 2 -5 2 54.11 221.79 91.09 o 3 -5 2 20.61 34.89 50.24 o 4 -5 2 60.18 94.25 49.51 o 5 -5 2 165.18 246.89 65.19 o 6 -5 2 12.53 30.74 33.99 o 7 -5 2 18.14 48.09 31.90 o 8 -5 2 4.67 -1.55 25.81 o -12 -4 2 58.45 38.11 15.97 o -11 -4 2 10.39 19.71 21.11 o -10 -4 2 29.98 31.42 28.63 o -9 -4 2 41.04 34.26 20.01 o -8 -4 2 39.34 59.87 44.72 o -7 -4 2 60.51 124.23 27.90 o -6 -4 2 148.86 178.60 88.58 o -5 -4 2 6.18 7.87 14.93 o -4 -4 2 30.15 -5.50 14.21 o -3 -4 2 150.15 150.67 59.33 o -2 -4 2 289.52 299.18 57.37 o -1 -4 2 462.70 675.66 84.59 o 0 -4 2 44.67 30.99 19.79 o 1 -4 2 245.28 360.82 48.21 o 2 -4 2 109.68 169.65 50.28 o 3 -4 2 15.41 4.83 21.99 o 4 -4 2 100.35 140.95 43.63 o 5 -4 2 104.54 75.75 33.88 o 6 -4 2 101.64 158.75 45.38 o 7 -4 2 25.02 36.98 28.08 o 8 -4 2 10.12 -7.64 17.40 o 9 -4 2 57.04 35.98 27.73 o 10 -4 2 1.59 20.78 24.19 o 11 -4 2 22.54 13.16 24.07 o -14 -3 2 140.94 150.48 29.72 o -13 -3 2 71.23 73.47 20.05 o -12 -3 2 19.27 29.68 14.74 o -11 -3 2 16.67 8.54 10.75 o -10 -3 2 68.65 74.19 15.96 o -9 -3 2 13.13 25.12 13.20 o -8 -3 2 209.79 192.12 29.98 o -7 -3 2 174.76 146.86 24.67 o -6 -3 2 407.94 431.20 40.93 o -5 -3 2 79.84 66.42 21.24 o -4 -3 2 271.54 231.75 35.27 o -3 -3 2 168.63 161.99 25.30 o -2 -3 2 83.72 72.81 23.72 o -1 -3 2 374.41 421.83 55.16 o 0 -3 2 1716.99 1652.24 100.44 o 1 -3 2 136.00 188.65 31.90 o 2 -3 2 353.42 368.58 42.80 o 3 -3 2 228.34 229.33 25.00 o 4 -3 2 33.34 88.93 30.07 o 5 -3 2 360.96 451.18 64.29 o 6 -3 2 885.13 906.03 80.43 o 7 -3 2 34.82 67.68 26.19 o 8 -3 2 3.02 -13.08 12.89 o 9 -3 2 152.66 150.48 36.45 o 10 -3 2 77.43 116.83 32.42 o 11 -3 2 31.34 16.62 19.98 o 12 -3 2 39.33 -2.68 16.72 o 13 -3 2 39.29 46.58 26.23 o -15 -2 2 28.16 11.02 20.21 o -14 -2 2 51.95 57.74 15.58 o -13 -2 2 58.00 27.31 13.29 o -12 -2 2 80.81 62.53 21.42 o -11 -2 2 409.23 399.81 33.92 o -10 -2 2 260.44 211.10 24.68 o -9 -2 2 358.90 303.55 27.45 o -8 -2 2 371.05 379.92 31.80 o -7 -2 2 462.83 466.17 34.36 o -6 -2 2 550.55 560.00 36.09 o -5 -2 2 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