#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/38/2103860.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_2103860_Fobs loop_ _publ_author_name 'Bowes, Katharine F.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 248 _journal_page_last 262 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.054 _cell_angle_gamma 90.000 _cell_length_a 10.6065 _cell_length_b 7.9214 _cell_length_c 12.8892 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bm0061IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 203 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 114.13 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 6.37 28.02 3.57 o 4 0 0 7432.86 7799.37 265.86 o 6 0 0 202.51 183.88 9.51 o 8 0 0 666.95 660.39 29.55 o 10 0 0 567.58 571.22 27.20 o 12 0 0 42.66 39.42 12.16 o 1 1 0 408.71 303.87 24.66 o 2 1 0 2144.36 2184.93 58.49 o 3 1 0 923.66 917.66 26.61 o 4 1 0 967.62 942.02 25.15 o 5 1 0 323.64 323.55 8.61 o 6 1 0 1465.43 1563.52 51.14 o 7 1 0 2013.62 2091.01 48.41 o 8 1 0 427.56 447.41 15.67 o 9 1 0 49.50 43.71 2.69 o 10 1 0 12.58 14.80 3.32 o 11 1 0 1.28 1.49 2.15 o 12 1 0 43.08 31.45 5.16 o 13 1 0 7.39 3.57 3.68 o 2 2 0 2291.91 2175.19 70.74 o 3 2 0 698.37 766.65 20.08 o 4 2 0 23.39 23.49 1.64 o 5 2 0 1366.24 1279.87 35.12 o 6 2 0 708.53 712.86 19.45 o 7 2 0 1407.77 1459.30 40.05 o 8 2 0 138.17 147.35 5.39 o 9 2 0 87.05 91.46 6.21 o 10 2 0 6.97 6.74 3.39 o 11 2 0 295.79 317.80 14.34 o 12 2 0 0.48 -0.26 3.26 o 13 2 0 122.68 136.35 19.57 o 1 3 0 3943.38 3948.70 206.99 o 2 3 0 265.76 247.57 14.85 o 3 3 0 1560.36 1503.93 57.05 o 4 3 0 611.97 594.73 17.67 o 5 3 0 320.40 317.31 10.48 o 6 3 0 93.30 84.24 3.31 o 7 3 0 1173.09 1210.66 34.60 o 8 3 0 1405.66 1430.50 47.03 o 9 3 0 5.23 7.14 3.41 o 10 3 0 84.69 80.60 7.56 o 11 3 0 0.35 0.95 4.35 o 12 3 0 236.17 260.94 38.14 o 13 3 0 111.96 116.20 13.41 o 1 4 0 7534.01 7216.81 279.41 o 2 4 0 0.16 -1.34 1.34 o 3 4 0 44.13 47.76 2.70 o 4 4 0 53.71 36.07 2.05 o 5 4 0 1155.91 1178.04 33.78 o 6 4 0 10.71 6.73 1.98 o 7 4 0 46.35 43.18 4.94 o 8 4 0 250.86 245.48 10.23 o 9 4 0 14.04 5.60 5.33 o 10 4 0 556.32 587.63 30.25 o 11 4 0 9.64 12.19 2.87 o 12 4 0 119.83 131.22 21.26 o 1 5 0 107.70 83.32 4.31 o 2 5 0 385.62 368.83 11.58 o 3 5 0 2172.92 2160.23 128.82 o 4 5 0 15.53 17.29 2.02 o 5 5 0 56.00 54.22 2.77 o 6 5 0 100.06 98.36 4.53 o 7 5 0 1891.55 1952.00 64.58 o 8 5 0 10.55 11.78 4.16 o 9 5 0 116.65 123.27 9.38 o 10 5 0 12.32 8.29 2.19 o 11 5 0 86.42 67.73 11.33 o 12 5 0 3.88 9.15 8.62 o 0 6 0 81.03 103.03 8.74 o 1 6 0 14.12 7.41 4.40 o 2 6 0 1147.73 1171.05 46.14 o 3 6 0 130.50 134.25 7.09 o 4 6 0 0.19 -0.45 2.51 o 5 6 0 531.50 521.74 17.99 o 6 6 0 168.36 147.57 6.63 o 7 6 0 130.03 130.11 6.88 o 8 6 0 18.13 14.44 6.92 o 9 6 0 380.28 398.07 22.53 o 10 6 0 18.02 18.11 5.60 o 11 6 0 1.97 -2.94 6.43 o 1 7 0 10.34 10.71 2.58 o 2 7 0 743.73 728.82 30.29 o 3 7 0 17.06 19.09 3.37 o 4 7 0 23.61 14.04 3.34 o 5 7 0 1.33 -1.65 4.53 o 6 7 0 42.14 37.45 3.79 o 7 7 0 15.05 11.38 2.43 o 8 7 0 416.23 458.72 35.81 o 9 7 0 86.87 84.30 10.16 o 10 7 0 107.85 74.62 12.44 o 0 8 0 28.24 29.35 4.21 o 1 8 0 43.94 50.94 4.54 o 2 8 0 68.38 86.21 5.74 o 3 8 0 20.67 10.05 4.12 o 4 8 0 56.07 48.62 6.42 o 5 8 0 27.48 28.71 3.98 o 6 8 0 96.90 87.68 7.19 o 7 8 0 7.96 5.98 4.27 o 8 8 0 36.50 27.66 17.42 o 1 9 0 225.86 251.65 11.91 o 2 9 0 5.10 4.51 3.29 o 3 9 0 14.44 18.53 3.92 o 4 9 0 9.93 9.62 4.08 o 5 9 0 0.29 1.76 2.94 o 6 9 0 126.27 129.91 13.85 o 0 10 0 49.03 69.23 8.16 o 1 10 0 0.42 5.48 4.05 o 2 10 0 3.38 6.88 3.15 o 3 10 0 38.17 50.17 10.23 o -13 0 1 14.05 3.81 4.04 o -11 0 1 356.45 409.72 51.53 o -9 0 1 1908.20 2015.71 66.86 o -7 0 1 6.24 7.61 2.56 o -5 0 1 2332.16 2270.06 75.97 o -3 0 1 506.27 527.96 41.58 o 3 0 1 763.28 936.73 30.15 o 5 0 1 11.47 15.78 3.74 o 7 0 1 249.13 274.78 14.47 o 9 0 1 3945.80 4233.04 188.13 o 11 0 1 95.64 89.80 9.62 o 13 0 1 822.30 819.20 49.32 o -13 1 1 113.86 115.47 13.03 o -12 1 1 233.00 233.05 14.46 o -11 1 1 18.27 15.01 2.51 o -10 1 1 643.76 650.34 16.90 o -9 1 1 560.78 582.20 19.43 o -8 1 1 5516.45 5615.70 184.72 o -7 1 1 937.02 951.34 26.51 o -6 1 1 105.84 132.57 6.01 o -5 1 1 124.00 131.42 4.36 o -4 1 1 890.02 884.21 25.66 o -3 1 1 1514.29 1557.23 71.89 o -2 1 1 8.43 18.30 1.79 o -1 1 1 891.08 792.49 34.78 o 0 1 1 1021.13 494.32 74.52 o 1 1 1 1824.37 1838.17 62.74 o 2 1 1 1951.95 1819.36 48.74 o 3 1 1 1465.84 1425.55 36.56 o 4 1 1 2031.37 2086.53 45.94 o 5 1 1 2112.54 2196.83 61.94 o 6 1 1 1501.43 1485.24 35.43 o 7 1 1 1528.56 1574.08 39.36 o 8 1 1 1032.96 979.39 22.32 o 9 1 1 180.32 176.37 8.00 o 10 1 1 19.29 18.95 2.56 o 11 1 1 21.90 18.30 5.26 o 12 1 1 183.14 182.82 11.91 o 13 1 1 6.63 7.27 7.62 o -13 2 1 38.76 40.47 11.23 o -12 2 1 372.19 408.22 29.77 o -11 2 1 48.50 47.34 3.29 o -10 2 1 468.42 501.27 25.61 o -9 2 1 212.20 203.63 8.91 o -8 2 1 157.62 171.61 4.92 o -7 2 1 14.13 8.10 1.92 o -6 2 1 713.93 708.47 20.03 o -5 2 1 20.80 22.39 1.37 o -4 2 1 565.58 543.04 23.73 o -3 2 1 1.33 0.51 0.62 o -2 2 1 859.14 727.50 35.30 o -1 2 1 996.27 927.43 36.62 o 0 2 1 582.64 543.43 18.58 o 1 2 1 2367.91 2355.81 72.85 o 2 2 1 266.21 248.69 8.58 o 3 2 1 864.03 836.96 24.09 o 4 2 1 62.63 47.72 2.00 o 5 2 1 535.51 590.08 17.86 o 6 2 1 30.46 26.61 3.69 o 7 2 1 232.71 239.55 7.10 o 8 2 1 455.33 495.22 15.36 o 9 2 1 914.94 944.77 30.70 o 10 2 1 1455.33 1485.00 67.43 o 11 2 1 125.05 118.37 8.37 o 12 2 1 69.14 64.72 6.35 o 13 2 1 111.81 96.81 13.24 o -13 3 1 422.23 388.80 39.03 o -12 3 1 28.31 22.81 2.62 o -11 3 1 79.41 79.38 5.93 o -10 3 1 20.27 23.44 2.69 o -9 3 1 2055.59 2156.84 83.04 o -8 3 1 147.37 146.95 5.35 o -7 3 1 718.52 725.27 21.46 o -6 3 1 171.05 169.71 8.06 o -5 3 1 39.51 41.42 2.97 o -4 3 1 47.57 55.90 2.48 o -3 3 1 166.89 155.22 6.03 o -2 3 1 42.29 25.20 3.84 o -1 3 1 144.32 119.72 5.30 o 0 3 1 511.31 492.72 18.45 o 1 3 1 590.45 572.05 22.65 o 2 3 1 228.00 277.98 9.61 o 3 3 1 344.49 339.28 10.75 o 4 3 1 1112.72 1142.94 28.62 o 5 3 1 1674.16 1714.48 45.20 o 6 3 1 0.94 2.74 1.86 o 7 3 1 1628.75 1684.07 41.35 o 8 3 1 77.02 84.89 5.09 o 9 3 1 12.66 7.29 4.49 o 10 3 1 14.95 15.84 3.46 o 11 3 1 32.85 26.15 3.15 o 12 3 1 181.09 180.03 13.22 o -12 4 1 29.13 26.39 13.10 o -11 4 1 551.94 587.36 44.46 o -10 4 1 120.72 129.12 8.44 o -9 4 1 1.48 -0.73 1.44 o -8 4 1 356.09 360.30 13.38 o -7 4 1 102.29 108.62 5.10 o -6 4 1 3.36 0.86 0.96 o -5 4 1 1015.53 1010.25 31.08 o -4 4 1 796.03 774.91 24.86 o -3 4 1 298.34 318.96 11.66 o -2 4 1 40.39 44.32 3.07 o -1 4 1 2849.38 2707.58 146.56 o 0 4 1 59.14 92.56 3.64 o 1 4 1 253.86 268.58 9.87 o 2 4 1 264.79 257.69 11.29 o 3 4 1 134.41 127.82 5.02 o 4 4 1 173.14 171.07 6.20 o 5 4 1 560.41 555.32 19.58 o 6 4 1 288.17 310.46 8.81 o 7 4 1 246.81 228.72 9.06 o 8 4 1 1183.89 1268.03 43.20 o 9 4 1 151.32 156.89 8.19 o 10 4 1 54.99 39.44 5.00 o 11 4 1 2.42 8.54 7.22 o 12 4 1 74.06 76.80 13.44 o -12 5 1 72.71 76.35 14.12 o -11 5 1 185.26 197.20 29.38 o -10 5 1 26.91 22.34 4.42 o -9 5 1 34.48 30.20 4.41 o -8 5 1 461.39 484.84 28.22 o -7 5 1 3.08 2.93 2.16 o -6 5 1 669.78 660.23 19.01 o -5 5 1 5.95 7.49 1.56 o -4 5 1 6.01 8.02 1.48 o -3 5 1 55.56 52.89 4.01 o -2 5 1 783.39 785.08 43.01 o -1 5 1 0.15 1.11 3.29 o 0 5 1 266.13 271.59 9.21 o 1 5 1 107.02 126.80 6.36 o 2 5 1 1731.98 1677.73 93.71 o 3 5 1 105.49 104.25 4.55 o 4 5 1 17.00 15.07 2.27 o 5 5 1 398.43 430.24 13.01 o 6 5 1 1773.48 1757.67 62.15 o 7 5 1 42.94 34.68 4.72 o 8 5 1 13.23 13.38 2.71 o 9 5 1 3.34 -0.83 2.41 o 10 5 1 0.79 4.57 3.49 o 11 5 1 50.27 64.17 12.56 o -11 6 1 152.82 104.79 13.82 o -10 6 1 166.28 161.22 15.46 o -9 6 1 0.52 5.46 6.42 o -8 6 1 0.07 -0.84 2.72 o -7 6 1 51.68 49.83 2.96 o -6 6 1 639.57 666.55 25.47 o -5 6 1 371.07 362.03 13.66 o -4 6 1 144.90 142.03 4.79 o -3 6 1 125.75 123.08 7.26 o -2 6 1 785.04 769.11 28.56 o -1 6 1 488.34 537.37 16.95 o 0 6 1 1918.87 1902.10 72.97 o 1 6 1 116.45 99.73 4.80 o 2 6 1 22.48 28.82 3.16 o 3 6 1 81.20 71.97 5.99 o 4 6 1 478.64 451.09 31.74 o 5 6 1 9.32 7.66 1.90 o 6 6 1 107.81 118.74 8.05 o 7 6 1 139.68 137.75 10.17 o 8 6 1 0.80 -2.56 2.56 o 9 6 1 172.44 182.38 20.55 o 10 6 1 59.00 51.71 6.28 o 11 6 1 6.68 -5.38 5.38 o -9 7 1 84.63 88.90 10.54 o -8 7 1 8.63 10.39 5.54 o -7 7 1 210.23 224.66 10.75 o -6 7 1 9.01 3.42 1.81 o -5 7 1 0.12 2.82 1.99 o -4 7 1 206.38 199.44 19.82 o -3 7 1 115.10 107.78 8.52 o -2 7 1 200.19 182.58 7.79 o -1 7 1 5.77 3.28 1.62 o 0 7 1 212.33 191.30 9.95 o 1 7 1 0.51 3.77 3.45 o 2 7 1 97.29 103.79 9.69 o 3 7 1 17.00 24.51 4.40 o 4 7 1 1.19 3.04 2.77 o 5 7 1 80.41 92.49 26.67 o 6 7 1 53.29 46.89 3.97 o 7 7 1 270.04 252.21 13.62 o 8 7 1 37.17 34.61 4.98 o 9 7 1 159.73 148.35 43.14 o -8 8 1 32.57 48.21 13.22 o -7 8 1 216.55 238.00 12.35 o -6 8 1 182.89 190.14 13.44 o -5 8 1 2.09 4.59 2.13 o -4 8 1 106.95 98.63 4.75 o -3 8 1 8.11 6.12 2.19 o -2 8 1 180.49 195.85 10.83 o -1 8 1 151.58 163.79 10.76 o 0 8 1 99.54 95.52 5.42 o 1 8 1 276.27 259.87 13.53 o 2 8 1 121.89 120.58 10.44 o 3 8 1 2.02 2.44 2.88 o 4 8 1 2.99 4.53 2.83 o 5 8 1 263.02 257.80 20.94 o 6 8 1 7.45 6.02 2.80 o 7 8 1 192.41 198.31 13.14 o 8 8 1 1.37 3.46 3.62 o -6 9 1 0.12 2.69 4.31 o -5 9 1 76.03 77.99 5.93 o -4 9 1 61.92 66.83 4.17 o -3 9 1 18.43 17.65 5.30 o -2 9 1 125.01 129.44 7.45 o -1 9 1 6.78 3.31 2.67 o 0 9 1 2.38 -5.88 5.88 o 1 9 1 10.28 7.50 4.24 o 2 9 1 305.63 315.92 21.03 o 3 9 1 68.11 68.60 6.61 o 4 9 1 6.74 8.82 5.10 o 5 9 1 1.03 3.93 2.66 o 6 9 1 8.49 0.93 2.76 o -3 10 1 6.63 0.23 7.39 o -2 10 1 7.10 7.15 5.13 o -1 10 1 347.97 347.12 16.59 o 0 10 1 148.68 188.19 10.09 o 1 10 1 185.84 189.03 10.60 o 2 10 1 0.33 5.79 3.84 o 3 10 1 1.60 2.14 6.19 o -12 0 2 23.41 23.32 6.86 o -10 0 2 166.03 160.87 19.13 o -8 0 2 217.61 221.77 10.61 o -6 0 2 3559.15 3693.43 200.47 o -4 0 2 13026.19 13084.53 1085.49 o 0 0 2 2198.74 2378.90 85.87 o 2 0 2 1653.27 1350.45 57.13 o 4 0 2 6822.94 7150.50 242.97 o 6 0 2 183.14 194.18 12.74 o 8 0 2 1881.54 1991.28 87.16 o 10 0 2 436.16 394.20 35.73 o 12 0 2 240.43 255.31 17.10 o -13 1 2 193.70 189.81 11.53 o -12 1 2 57.22 54.64 4.28 o -11 1 2 48.19 46.82 5.00 o -10 1 2 8.61 9.83 2.01 o -9 1 2 364.14 349.40 12.56 o -8 1 2 630.52 645.47 26.88 o -7 1 2 311.03 326.92 14.69 o -6 1 2 9.09 12.50 1.64 o -5 1 2 440.31 512.17 19.43 o -4 1 2 276.34 248.40 7.78 o -3 1 2 25.95 10.62 1.00 o -2 1 2 370.92 328.91 15.51 o -1 1 2 2317.03 1894.09 74.85 o 0 1 2 2221.44 2142.97 67.43 o 2 1 2 3349.39 3184.12 86.91 o 3 1 2 743.44 858.32 21.58 o 4 1 2 1483.36 1607.96 37.77 o 5 1 2 2495.00 2534.28 86.37 o 6 1 2 1428.48 1414.14 37.99 o 7 1 2 666.83 666.02 19.81 o 8 1 2 42.97 49.75 3.89 o 9 1 2 124.29 108.76 4.95 o 10 1 2 74.34 76.46 4.74 o 11 1 2 929.68 990.13 50.42 o 12 1 2 92.60 93.07 21.43 o 13 1 2 0.78 -3.39 3.39 o -13 2 2 17.45 22.31 9.65 o -12 2 2 0.00 4.33 3.39 o -11 2 2 115.09 91.38 4.38 o -10 2 2 158.36 162.39 6.16 o -9 2 2 355.89 319.69 13.01 o -8 2 2 1673.20 1731.97 60.45 o -7 2 2 718.95 752.59 26.99 o -6 2 2 139.54 144.88 4.92 o -5 2 2 0.23 11.95 9.11 o -4 2 2 6479.72 6551.10 189.50 o -2 2 2 125.05 97.88 9.30 o -1 2 2 6968.95 6246.31 272.40 o 0 2 2 2587.37 2428.03 73.97 o 1 2 2 27.36 18.76 1.13 o 2 2 2 41.88 50.38 2.03 o 3 2 2 128.55 114.13 3.67 o 4 2 2 1.57 2.28 1.04 o 5 2 2 1102.64 1087.02 30.37 o 6 2 2 8.54 3.74 1.75 o 7 2 2 3.07 0.65 1.70 o 8 2 2 132.14 147.84 5.44 o 9 2 2 398.07 391.91 13.66 o 10 2 2 25.93 25.12 3.15 o 11 2 2 0.01 -6.28 7.91 o 12 2 2 21.46 27.26 4.21 o 13 2 2 175.11 193.66 19.31 o -13 3 2 233.78 199.11 25.10 o -12 3 2 2.55 4.75 4.29 o -11 3 2 40.87 47.28 7.84 o -10 3 2 162.75 168.85 13.21 o -9 3 2 1147.85 1112.32 56.52 o -8 3 2 277.60 269.42 14.58 o -7 3 2 242.52 243.44 10.32 o -6 3 2 43.13 45.95 4.53 o -5 3 2 5.32 5.60 1.82 o -4 3 2 719.38 709.57 21.22 o -3 3 2 96.57 71.33 4.20 o -2 3 2 673.89 714.55 33.79 o -1 3 2 0.69 4.83 1.98 o 0 3 2 2477.21 2357.53 80.21 o 1 3 2 450.09 380.75 12.06 o 2 3 2 145.19 126.26 4.34 o 3 3 2 165.84 188.45 6.89 o 4 3 2 343.02 359.85 12.95 o 5 3 2 41.02 40.78 2.08 o 6 3 2 1422.75 1416.34 43.15 o 7 3 2 0.16 -0.22 2.22 o 8 3 2 494.44 489.66 15.79 o 9 3 2 739.51 762.16 28.57 o 10 3 2 34.52 26.89 3.19 o 11 3 2 32.61 21.06 3.40 o 12 3 2 364.67 354.69 26.89 o -12 4 2 26.73 27.69 6.88 o -11 4 2 52.34 46.14 6.00 o -10 4 2 214.44 207.31 15.42 o -9 4 2 33.94 32.77 3.82 o -8 4 2 139.62 119.76 17.96 o -7 4 2 599.88 576.02 24.49 o -6 4 2 1647.15 1610.22 51.59 o -5 4 2 391.49 419.87 10.92 o -4 4 2 0.11 0.05 0.97 o -3 4 2 3124.55 3162.11 109.55 o -2 4 2 2623.72 2671.80 102.54 o -1 4 2 2514.14 2538.76 168.39 o 0 4 2 22.17 40.28 5.38 o 1 4 2 310.71 318.57 11.83 o 2 4 2 818.87 925.13 30.72 o 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