#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018278.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_2018278_Fobs loop_ _publ_author_name 'Matczak-Jon, Ewa' '\'Slepokura, Katarzyna' _publ_section_title ; Conformations and resulting hydrogen-bonded networks of hydrogen {phosphono[(pyridin-1-ium-3-yl)amino]methyl}phosphonate and related 2-chloro and 6-chloro derivatives ; _journal_coeditor_code FG3227 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o450 _journal_page_last o456 _journal_volume 67 _journal_year 2011 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.320 _cell_angle_gamma 90.000 _cell_length_a 8.5550 _cell_length_b 7.5850 _cell_length_c 24.5600 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file fg3227IIIsup5.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' ejs8dc in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.80 _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+1/2' '-x, -y, -z' 'x, -y, 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 51162.51 53772.95 305.90 o 3 0 0 12248.59 11654.09 190.34 o 4 0 0 13548.35 14068.23 119.82 o 5 0 0 11797.56 11217.50 201.05 o 6 0 0 291.98 203.86 26.30 o 7 0 0 4004.17 4145.03 151.53 o 8 0 0 6035.28 5689.90 188.66 o 9 0 0 926.47 841.60 105.90 o 10 0 0 1517.52 1611.99 133.08 o 11 0 0 274.35 128.36 91.78 o 1 1 0 307.67 267.59 14.30 o 2 1 0 1197.50 1105.62 26.52 o 3 1 0 254.32 279.30 21.19 o 4 1 0 94.70 94.84 15.10 o 5 1 0 15.37 13.48 14.89 o 6 1 0 505.58 442.86 26.04 o 7 1 0 6.01 0.00 25.47 o 8 1 0 321.77 383.12 47.02 o 9 1 0 152.48 179.93 41.24 o 10 1 0 111.19 129.95 63.84 o 11 1 0 164.80 221.15 87.80 o 0 2 0 1242.11 1408.24 70.26 o 1 2 0 13849.91 13872.48 90.74 o 2 2 0 5976.59 5834.75 52.24 o 3 2 0 330.69 260.40 20.92 o 4 2 0 3230.50 3234.67 61.94 o 5 2 0 5865.08 5739.69 60.30 o 6 2 0 7.98 6.72 21.50 o 7 2 0 4402.55 4316.12 81.69 o 8 2 0 717.18 690.45 36.34 o 9 2 0 620.25 629.65 51.04 o 10 2 0 460.94 532.22 52.76 o 11 2 0 1213.93 1108.11 103.61 o 0 3 0 126.04 153.17 25.46 o 1 3 0 271.39 293.52 17.51 o 2 3 0 818.14 849.00 32.45 o 3 3 0 42.95 52.37 19.48 o 4 3 0 52.35 57.89 16.34 o 5 3 0 0.07 0.00 20.93 o 6 3 0 441.15 450.11 28.74 o 7 3 0 416.23 431.90 31.26 o 8 3 0 101.02 93.75 28.45 o 9 3 0 0.48 0.00 31.84 o 10 3 0 217.44 265.03 49.43 o 11 3 0 0.25 0.00 78.49 o 0 4 0 17.50 33.12 25.81 o 1 4 0 38.76 21.97 17.04 o 2 4 0 46.01 16.17 14.37 o 3 4 0 1088.48 1177.57 28.49 o 4 4 0 2.74 6.30 17.33 o 5 4 0 659.43 606.78 39.23 o 6 4 0 8.44 9.98 24.02 o 7 4 0 23.79 0.00 26.96 o 8 4 0 44.15 25.72 29.03 o 9 4 0 612.94 642.45 42.81 o 10 4 0 58.56 63.61 39.94 o 11 4 0 78.52 89.88 72.36 o 0 5 0 6054.53 6212.62 103.82 o 1 5 0 283.97 239.53 22.97 o 2 5 0 1164.91 1151.83 27.81 o 3 5 0 398.74 416.31 33.42 o 4 5 0 76.96 48.33 21.16 o 5 5 0 70.05 54.98 26.23 o 6 5 0 488.31 429.85 31.91 o 7 5 0 84.59 95.55 29.13 o 8 5 0 1059.33 1001.39 66.45 o 9 5 0 258.20 261.12 42.48 o 10 5 0 327.43 372.47 80.96 o 0 6 0 11676.32 12198.84 198.33 o 1 6 0 416.26 392.51 24.48 o 2 6 0 3015.00 3011.92 47.91 o 3 6 0 2321.46 2366.15 67.72 o 4 6 0 732.17 678.75 32.42 o 5 6 0 2470.73 2596.44 102.60 o 6 6 0 570.60 530.47 48.18 o 7 6 0 659.48 573.10 97.61 o 8 6 0 2520.22 2510.89 125.77 o 9 6 0 98.05 71.78 79.25 o 0 7 0 454.95 495.59 40.32 o 1 7 0 44.71 32.19 25.26 o 2 7 0 515.89 509.38 65.66 o 3 7 0 5.05 0.00 25.20 o 4 7 0 7.10 21.31 25.73 o 5 7 0 954.07 884.44 47.77 o 6 7 0 151.44 152.40 36.85 o 7 7 0 350.23 351.00 55.45 o 8 7 0 8.81 1.76 69.82 o 9 7 0 532.55 422.55 88.98 o 0 8 0 495.80 538.68 95.80 o 1 8 0 891.15 894.86 39.25 o 2 8 0 126.30 169.80 30.81 o 3 8 0 452.33 432.04 48.22 o 4 8 0 75.81 47.96 35.43 o 5 8 0 1774.00 1820.46 70.28 o 6 8 0 160.30 126.48 44.90 o 7 8 0 777.88 719.92 93.52 o 0 9 0 27.34 0.00 49.01 o 1 9 0 1.53 29.22 34.03 o 2 9 0 285.94 343.93 35.52 o 3 9 0 183.33 158.19 38.87 o 4 9 0 146.83 110.56 44.17 o 5 9 0 155.64 134.01 77.06 o 6 9 0 2.17 55.37 81.24 o 0 10 0 237.41 211.96 81.43 o 1 10 0 90.53 73.79 63.21 o 2 10 0 135.69 40.23 52.31 o 3 10 0 0.00 0.00 52.68 o 4 10 0 627.15 628.83 68.23 o -11 1 1 16.55 0.00 84.44 o -10 1 1 26.65 59.82 55.92 o -9 1 1 44.17 79.31 38.91 o -8 1 1 89.70 59.34 33.57 o -7 1 1 34.88 48.10 23.73 o -6 1 1 300.65 295.20 20.55 o -5 1 1 144.55 92.85 15.40 o -4 1 1 5811.18 6148.39 53.09 o -3 1 1 6057.65 6348.03 64.35 o -2 1 1 220.48 209.70 13.85 o -1 1 1 242.10 217.90 16.42 o 1 1 1 935.68 877.33 20.25 o 2 1 1 13.17 13.87 16.30 o 3 1 1 2.62 0.00 12.01 o 4 1 1 3982.88 4348.08 59.11 o 5 1 1 11.66 34.00 14.35 o 6 1 1 5.99 17.64 20.74 o 7 1 1 293.88 311.44 29.93 o 8 1 1 511.03 422.28 40.83 o 9 1 1 561.62 488.84 66.08 o 10 1 1 211.97 334.03 67.27 o -11 2 1 8.28 10.65 77.49 o -10 2 1 66.49 90.08 43.94 o -9 2 1 396.52 354.66 45.06 o -8 2 1 372.10 314.73 31.14 o -7 2 1 421.42 413.77 30.44 o -6 2 1 10.44 22.85 21.05 o -5 2 1 313.37 335.55 18.69 o -4 2 1 2360.98 2413.82 63.18 o -3 2 1 2851.53 2978.77 43.91 o -2 2 1 177.04 139.88 18.00 o -1 2 1 18323.52 19384.46 165.74 o 0 2 1 1791.89 1781.64 27.86 o 1 2 1 18310.85 19469.96 140.40 o 2 2 1 2113.56 2060.36 35.56 o 3 2 1 1322.74 1514.93 33.99 o 4 2 1 9884.13 10089.51 85.68 o 5 2 1 1091.01 1003.53 34.93 o 6 2 1 1086.03 966.48 43.53 o 7 2 1 1806.35 1786.60 45.26 o 8 2 1 40.37 56.99 27.75 o 9 2 1 2320.87 2346.24 75.01 o 10 2 1 69.95 65.36 43.15 o 11 2 1 51.01 58.12 71.16 o -11 3 1 1488.92 1501.44 109.06 o -10 3 1 35.01 15.44 37.73 o -9 3 1 208.21 230.91 34.48 o -8 3 1 205.78 186.27 30.99 o -7 3 1 2480.72 2369.04 51.80 o -6 3 1 1397.95 1358.14 39.55 o -5 3 1 3008.01 2905.87 43.85 o -4 3 1 194.67 161.25 17.15 o -3 3 1 364.52 418.67 24.49 o -2 3 1 984.39 899.44 31.98 o -1 3 1 6621.22 7101.64 61.72 o 0 3 1 5131.59 5208.08 51.85 o 1 3 1 3612.59 3722.11 91.00 o 2 3 1 174.75 230.46 15.88 o 3 3 1 2589.39 2824.53 46.65 o 4 3 1 56.04 57.27 18.30 o 5 3 1 11044.33 11257.23 125.15 o 6 3 1 800.92 731.74 32.82 o 7 3 1 4768.93 4781.05 106.18 o 8 3 1 511.29 439.03 45.31 o 9 3 1 357.73 343.40 36.70 o 10 3 1 267.25 248.81 58.78 o 11 3 1 15.50 18.57 74.16 o -11 4 1 64.46 67.56 73.11 o -10 4 1 5.51 0.00 39.87 o -9 4 1 701.11 809.11 65.84 o -8 4 1 18.33 0.00 29.11 o -7 4 1 106.39 106.90 27.98 o -6 4 1 500.90 439.98 30.43 o -5 4 1 4.91 5.62 19.59 o -4 4 1 409.60 380.09 23.34 o -3 4 1 564.10 541.72 22.34 o -2 4 1 14.42 9.00 14.38 o -1 4 1 705.17 632.40 23.04 o 0 4 1 393.57 373.55 23.70 o 1 4 1 1328.82 1265.88 33.25 o 2 4 1 1501.20 1557.66 28.32 o 3 4 1 252.67 234.99 19.60 o 4 4 1 1643.39 1516.27 37.10 o 5 4 1 1259.65 1209.19 37.38 o 6 4 1 1258.44 1256.97 40.77 o 7 4 1 1788.10 1727.73 48.62 o 8 4 1 62.45 42.69 28.95 o 9 4 1 813.14 868.38 44.59 o 10 4 1 388.50 482.15 53.50 o 11 4 1 42.90 0.00 77.15 o -10 5 1 55.89 73.79 72.85 o -9 5 1 1173.10 1316.03 58.02 o -8 5 1 61.00 64.12 36.25 o -7 5 1 3236.30 3217.81 81.45 o -6 5 1 2302.53 2213.62 65.85 o -5 5 1 2777.27 2862.69 73.85 o -4 5 1 3002.23 2872.34 68.26 o -3 5 1 114.80 126.91 18.88 o -2 5 1 2806.82 2881.67 35.40 o -1 5 1 0.10 26.42 16.39 o 0 5 1 9775.02 9854.33 80.09 o 1 5 1 3141.87 3226.89 46.79 o 2 5 1 37.03 30.64 14.82 o 3 5 1 3309.00 3281.30 44.10 o 4 5 1 2718.25 2591.89 63.53 o 5 5 1 2610.46 2506.76 90.00 o 6 5 1 17.68 8.27 27.04 o 7 5 1 424.32 395.15 37.77 o 8 5 1 400.25 364.89 35.66 o 9 5 1 285.18 300.48 42.29 o 10 5 1 105.69 156.38 74.16 o -9 6 1 261.35 220.86 76.68 o -8 6 1 1293.77 1222.75 66.31 o -7 6 1 118.52 106.43 40.38 o -6 6 1 7.16 4.18 37.65 o -5 6 1 47.30 51.86 25.68 o -4 6 1 378.93 407.11 28.93 o -3 6 1 0.41 12.40 21.30 o -2 6 1 154.06 154.76 24.84 o -1 6 1 20.05 23.75 16.12 o 0 6 1 123.43 116.75 21.44 o 1 6 1 364.82 361.25 22.30 o 2 6 1 0.09 0.81 18.25 o 3 6 1 9.10 16.14 21.61 o 4 6 1 2.07 4.93 29.35 o 5 6 1 58.01 74.43 30.65 o 6 6 1 291.86 348.75 65.37 o 7 6 1 3.67 0.00 40.81 o 8 6 1 30.70 21.49 42.73 o 9 6 1 10.34 0.00 75.73 o -9 7 1 512.77 557.08 90.26 o -8 7 1 7.25 0.00 70.11 o -7 7 1 1180.95 1196.66 75.36 o -6 7 1 492.75 407.91 42.58 o -5 7 1 251.23 274.08 38.39 o -4 7 1 2344.66 2349.38 56.87 o -3 7 1 9.68 40.47 23.63 o -2 7 1 2454.28 2391.44 73.36 o -1 7 1 23.66 13.75 24.15 o 0 7 1 941.17 975.98 34.44 o 1 7 1 3592.86 3563.55 68.08 o 2 7 1 429.51 416.57 35.93 o 3 7 1 147.32 172.07 32.13 o 4 7 1 11.80 35.00 32.83 o 5 7 1 1547.08 1650.73 58.15 o 6 7 1 104.55 92.53 36.10 o 7 7 1 802.66 758.56 50.85 o 8 7 1 60.73 53.71 70.84 o 9 7 1 44.31 99.72 78.97 o -7 8 1 238.79 190.81 75.92 o -6 8 1 93.68 50.20 44.95 o -5 8 1 374.59 342.33 49.49 o -4 8 1 263.84 336.11 34.54 o -3 8 1 365.43 385.90 39.34 o -2 8 1 0.55 1.76 28.03 o -1 8 1 481.49 472.16 38.71 o 0 8 1 17.27 10.42 31.02 o 1 8 1 49.11 57.80 28.49 o 2 8 1 1009.65 994.96 42.14 o 3 8 1 1639.83 1706.89 58.75 o 4 8 1 1812.69 2033.61 64.60 o 5 8 1 1575.63 1705.68 62.61 o 6 8 1 366.47 430.27 44.87 o 7 8 1 2867.02 3105.91 143.78 o -6 9 1 59.15 47.93 75.53 o -5 9 1 67.00 66.97 69.04 o -4 9 1 78.69 140.47 45.01 o -3 9 1 0.32 44.06 40.68 o -2 9 1 11.35 0.00 35.76 o -1 9 1 213.37 200.23 42.73 o 0 9 1 386.63 361.68 39.89 o 1 9 1 0.15 9.63 34.11 o 2 9 1 175.16 208.09 33.51 o 3 9 1 10.77 18.02 31.34 o 4 9 1 146.42 85.59 41.78 o 5 9 1 5.09 0.00 51.93 o 6 9 1 63.35 75.70 79.28 o -4 10 1 203.35 214.94 64.58 o -3 10 1 201.15 248.62 58.94 o -2 10 1 297.92 317.57 77.77 o -1 10 1 34.11 0.00 47.67 o 0 10 1 266.51 175.08 55.31 o 1 10 1 2.92 15.39 52.66 o 2 10 1 884.41 965.50 74.76 o 3 10 1 328.31 313.56 128.74 o 4 10 1 216.42 236.11 57.85 o -11 0 2 4546.81 5467.43 228.21 o -10 0 2 250.23 179.70 80.68 o -9 0 2 1777.83 1711.71 123.00 o -8 0 2 1443.45 1506.85 110.53 o -7 0 2 4085.44 3923.53 92.46 o -6 0 2 5015.27 5048.69 71.42 o -5 0 2 6160.22 6488.85 71.84 o -4 0 2 2795.02 2550.37 65.45 o -3 0 2 35908.23 37842.79 191.25 o -2 0 2 7728.86 8003.10 123.20 o -1 0 2 6.87 22.97 11.61 o 1 0 2 988.70 1117.75 34.53 o 2 0 2 2687.62 2275.22 36.93 o 3 0 2 1081.53 1218.57 34.98 o 4 0 2 4167.52 4277.88 194.46 o 5 0 2 547.41 552.60 26.94 o 6 0 2 1043.37 1029.51 53.90 o 7 0 2 712.07 707.37 61.95 o 8 0 2 246.15 231.41 72.18 o 9 0 2 1570.53 1768.69 131.71 o 10 0 2 61.36 91.75 83.08 o -11 1 2 58.13 105.94 90.01 o -10 1 2 140.19 143.64 59.67 o -9 1 2 110.94 93.47 39.69 o -8 1 2 0.22 5.13 28.35 o -7 1 2 903.85 881.71 34.47 o -6 1 2 29.28 15.64 17.12 o -5 1 2 1779.97 1819.46 31.31 o -4 1 2 814.87 884.50 21.22 o -3 1 2 1848.82 1917.49 44.19 o -2 1 2 171.29 203.57 13.77 o -1 1 2 1194.83 1171.53 42.34 o 0 1 2 2.64 14.01 13.38 o 1 1 2 8.00 13.30 11.86 o 2 1 2 1062.47 1191.88 26.09 o 3 1 2 73.99 58.55 17.01 o 4 1 2 658.52 653.05 31.40 o 5 1 2 124.17 109.19 14.71 o 6 1 2 481.63 441.84 26.59 o 7 1 2 31.48 34.44 24.87 o 8 1 2 251.19 222.00 39.13 o 9 1 2 65.43 49.85 41.16 o 10 1 2 52.54 23.15 57.20 o -11 2 2 2191.58 2189.70 153.54 o -10 2 2 255.55 246.72 47.53 o -9 2 2 1549.96 1556.56 57.15 o -8 2 2 296.70 343.98 31.53 o -7 2 2 2064.15 1992.41 46.54 o -6 2 2 4102.44 4178.16 96.06 o -5 2 2 3.85 0.22 13.76 o -4 2 2 4184.77 3998.85 71.68 o -3 2 2 1302.66 1193.12 43.38 o -2 2 2 6103.27 6135.54 57.99 o -1 2 2 8349.14 8952.33 98.17 o 0 2 2 6060.48 6804.15 61.29 o 1 2 2 38979.27 41450.30 123.21 o 2 2 2 338.46 305.02 20.21 o 3 2 2 48.34 43.18 18.02 o 4 2 2 295.74 298.35 24.57 o 5 2 2 609.47 575.42 26.05 o 6 2 2 715.47 626.71 30.14 o 7 2 2 137.69 117.70 25.66 o 8 2 2 379.03 307.29 30.87 o 9 2 2 474.25 565.96 50.61 o 10 2 2 537.06 537.81 53.08 o 11 2 2 819.26 1088.76 101.52 o -11 3 2 205.65 212.27 77.41 o -10 3 2 116.92 135.60 38.21 o -9 3 2 188.70 213.33 33.64 o -8 3 2 194.15 150.82 29.53 o -7 3 2 4.45 14.84 25.01 o -6 3 2 30.77 35.51 24.25 o -5 3 2 8.52 28.70 17.47 o -4 3 2 4.60 0.00 14.71 o -3 3 2 867.78 935.21 24.19 o -2 3 2 404.89 419.70 23.58 o -1 3 2 1061.85 1065.58 25.94 o 0 3 2 960.75 1031.05 27.04 o 1 3 2 2.44 2.15 15.72 o 2 3 2 15.66 28.37 12.96 o 3 3 2 453.93 442.09 25.73 o 4 3 2 943.73 916.89 39.66 o 5 3 2 19.85 16.59 22.05 o 6 3 2 187.00 156.03 26.36 o 7 3 2 2.84 12.73 25.70 o 8 3 2 23.86 29.11 28.44 o 9 3 2 74.97 65.37 34.44 o 10 3 2 19.73 78.11 43.66 o 11 3 2 185.97 192.99 76.91 o -11 4 2 3.10 39.58 73.50 o -10 4 2 61.91 101.29 40.14 o -9 4 2 102.15 108.27 32.27 o -8 4 2 811.74 748.57 39.07 o -7 4 2 176.62 136.75 27.55 o -6 4 2 71.30 66.94 24.60 o -5 4 2 3.68 0.00 18.65 o -4 4 2 56.16 68.31 18.14 o -3 4 2 931.42 950.75 26.24 o -2 4 2 907.31 958.18 30.80 o -1 4 2 132.61 158.21 16.97 o 0 4 2 12359.43 12956.38 91.71 o 1 4 2 1973.63 2045.23 39.51 o 2 4 2 1381.90 1485.60 28.61 o 3 4 2 235.98 185.55 17.33 o 4 4 2 296.65 246.42 29.45 o 5 4 2 1937.45 1866.55 54.68 o 6 4 2 95.71 86.70 25.24 o 7 4 2 518.15 559.43 35.27 o 8 4 2 210.35 236.79 33.41 o 9 4 2 4.20 22.72 32.84 o 10 4 2 278.16 345.84 49.83 o 11 4 2 52.64 87.95 80.70 o -10 5 2 444.25 414.24 80.48 o -9 5 2 536.38 497.91 47.79 o -8 5 2 45.67 44.09 35.38 o -7 5 2 537.35 579.75 47.89 o -6 5 2 28.18 45.90 28.25 o -5 5 2 1.81 16.72 24.09 o -4 5 2 807.32 768.74 39.45 o -3 5 2 128.81 119.68 20.49 o -2 5 2 875.56 907.58 23.84 o -1 5 2 5.23 0.00 15.92 o 0 5 2 325.64 276.07 19.84 o 1 5 2 3.65 4.39 18.29 o 2 5 2 3711.42 3933.40 71.47 o 3 5 2 31.98 19.76 17.96 o 4 5 2 529.25 420.59 44.11 o 5 5 2 42.30 18.84 23.94 o 6 5 2 81.19 111.71 27.69 o 7 5 2 191.13 183.86 32.46 o 8 5 2 451.85 448.13 38.05 o 9 5 2 402.04 362.72 43.81 o 10 5 2 123.36 12.96 79.16 o -9 6 2 16.42 67.69 73.15 o -8 6 2 409.54 467.02 65.19 o -7 6 2 28.30 28.65 41.43 o -6 6 2 773.82 728.25 50.26 o -5 6 2 1379.36 1317.43 47.97 o -4 6 2 367.84 310.80 35.44 o -3 6 2 1739.00 1649.62 40.10 o -2 6 2 28.41 35.52 21.42 o -1 6 2 1013.65 874.55 25.24 o 0 6 2 4.13 20.52 20.16 o 1 6 2 502.94 450.68 24.65 o 2 6 2 233.65 250.08 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