#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018277.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_2018277_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.410 _cell_angle_beta 105.310 _cell_angle_gamma 92.390 _cell_length_a 7.6670 _cell_length_b 8.3640 _cell_length_c 9.2830 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.7110 _[local]_cod_data_source_file fg3227IIsup4.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ejs5dc in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.61 _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' 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 5698.64 6053.75 22.31 o 3 0 0 1923.02 1942.12 17.88 o 4 0 0 264.00 236.59 2.18 o 5 0 0 1308.82 1384.36 20.22 o 6 0 0 236.07 231.10 6.54 o 7 0 0 749.87 760.99 12.65 o 8 0 0 1299.57 1308.01 18.13 o 9 0 0 80.30 77.60 5.51 o -9 1 0 7.95 6.73 3.05 o -8 1 0 231.91 219.34 7.86 o -7 1 0 216.92 218.76 7.09 o -6 1 0 2.32 2.17 1.45 o -5 1 0 105.31 117.56 3.67 o -4 1 0 238.89 241.31 5.49 o -3 1 0 795.53 805.54 4.70 o -2 1 0 989.92 953.82 5.67 o -1 1 0 202.52 210.70 1.56 o 1 1 0 32.88 34.07 2.83 o 2 1 0 1230.15 1159.27 10.19 o 3 1 0 86.85 57.01 1.89 o 4 1 0 828.45 845.03 9.69 o 5 1 0 339.70 317.20 5.37 o 6 1 0 393.90 387.33 8.53 o 7 1 0 132.57 122.52 5.69 o 8 1 0 199.90 195.17 7.67 o 9 1 0 14.27 13.13 3.59 o -9 2 0 0.47 0.94 3.31 o -8 2 0 307.71 289.37 8.85 o -7 2 0 560.78 549.91 7.71 o -6 2 0 174.03 185.48 4.21 o -5 2 0 236.05 222.13 3.36 o -4 2 0 282.70 275.65 3.81 o -3 2 0 20.15 31.24 0.91 o -2 2 0 37.90 33.90 1.00 o -1 2 0 684.01 649.37 7.51 o 0 2 0 4691.17 4446.75 10.80 o 1 2 0 46.95 59.23 1.53 o 2 2 0 373.68 384.95 6.67 o 3 2 0 59.98 74.20 1.49 o 4 2 0 90.95 107.58 1.91 o 5 2 0 379.96 355.62 8.75 o 6 2 0 438.09 432.99 6.99 o 7 2 0 9.40 11.28 3.00 o 8 2 0 40.10 36.52 4.22 o 9 2 0 89.49 90.82 6.28 o -9 3 0 54.53 45.62 5.14 o -8 3 0 153.14 133.07 6.44 o -7 3 0 274.94 265.42 9.00 o -6 3 0 157.31 177.81 3.95 o -5 3 0 36.23 36.05 1.61 o -4 3 0 8.76 3.37 0.72 o -3 3 0 606.65 602.82 8.62 o -2 3 0 243.02 293.61 4.25 o -1 3 0 129.79 108.35 1.51 o 0 3 0 11.48 2.97 0.51 o 1 3 0 1582.67 1791.50 7.93 o 2 3 0 1225.55 1324.42 7.81 o 3 3 0 272.25 269.42 3.95 o 4 3 0 0.10 0.50 0.84 o 5 3 0 93.36 78.88 4.30 o 6 3 0 15.10 10.76 1.74 o 7 3 0 25.04 12.92 3.82 o 8 3 0 52.52 55.54 4.97 o -9 4 0 111.66 110.76 6.57 o -8 4 0 1148.78 1193.95 12.49 o -7 4 0 227.19 231.43 3.33 o -6 4 0 767.35 758.62 5.43 o -5 4 0 464.24 444.30 3.05 o -4 4 0 262.10 264.37 3.47 o -3 4 0 354.98 362.36 3.08 o -2 4 0 113.80 125.46 1.74 o -1 4 0 503.85 479.76 3.38 o 0 4 0 565.70 580.18 3.44 o 1 4 0 37.59 36.48 1.36 o 2 4 0 33.59 40.52 1.30 o 3 4 0 138.94 123.23 2.22 o 4 4 0 109.55 102.56 3.13 o 5 4 0 1227.90 1233.49 10.47 o 6 4 0 62.71 69.92 8.63 o 7 4 0 223.29 217.48 7.95 o 8 4 0 0.65 3.76 3.45 o -9 5 0 71.23 70.51 5.71 o -8 5 0 13.66 15.97 2.38 o -7 5 0 5.38 3.61 1.80 o -6 5 0 331.15 324.52 3.28 o -5 5 0 1220.40 1228.48 13.88 o -4 5 0 12.77 10.92 1.26 o -3 5 0 904.95 902.94 5.19 o -2 5 0 469.26 454.39 8.81 o -1 5 0 561.34 578.05 10.10 o 0 5 0 1468.92 1413.60 9.56 o 1 5 0 723.48 695.24 11.97 o 2 5 0 1951.67 1936.66 8.63 o 3 5 0 678.89 690.94 8.32 o 4 5 0 55.80 43.67 2.08 o 5 5 0 458.07 464.02 4.78 o 6 5 0 0.06 3.25 1.28 o 7 5 0 15.40 12.19 1.87 o 8 5 0 9.16 12.27 2.53 o -8 6 0 468.59 476.84 12.21 o -7 6 0 49.87 48.28 2.97 o -6 6 0 287.03 277.54 4.51 o -5 6 0 83.08 73.07 2.35 o -4 6 0 87.26 87.66 3.00 o -3 6 0 580.03 580.62 11.60 o -2 6 0 842.21 850.53 16.49 o -1 6 0 228.90 225.14 2.87 o 0 6 0 85.91 84.32 2.11 o 1 6 0 483.80 476.42 4.07 o 2 6 0 5.74 4.83 1.34 o 3 6 0 2.73 3.13 1.08 o 4 6 0 594.95 619.79 9.16 o 5 6 0 1178.26 1196.90 8.84 o 6 6 0 189.92 189.77 3.64 o 7 6 0 112.94 114.02 5.14 o -8 7 0 80.53 62.45 5.49 o -7 7 0 155.02 151.86 6.97 o -6 7 0 202.35 205.16 6.77 o -5 7 0 511.80 521.85 6.19 o -4 7 0 160.10 146.16 6.21 o -3 7 0 943.16 971.89 13.32 o -2 7 0 1231.89 1248.76 11.04 o -1 7 0 3.75 2.32 0.97 o 0 7 0 730.98 719.70 4.77 o 1 7 0 82.75 73.92 2.98 o 2 7 0 1153.17 1172.02 15.13 o 3 7 0 141.92 141.54 4.26 o 4 7 0 78.04 63.64 2.54 o 5 7 0 116.79 123.64 3.46 o 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1.94 o 4 -10 1 75.24 78.13 4.87 o -5 -9 1 1.10 0.87 2.14 o -4 -9 1 3.61 5.28 1.81 o -3 -9 1 267.50 284.96 4.98 o -2 -9 1 231.24 223.09 6.55 o -1 -9 1 118.34 118.08 3.20 o 0 -9 1 62.00 59.11 6.68 o 1 -9 1 388.93 410.68 14.74 o 2 -9 1 1.96 3.51 1.98 o 3 -9 1 106.57 103.86 4.15 o 4 -9 1 82.94 80.59 8.19 o 5 -9 1 630.63 640.55 10.20 o 6 -9 1 80.01 88.37 5.67 o -6 -8 1 103.14 108.84 4.41 o -5 -8 1 522.60 547.58 6.99 o -4 -8 1 10.54 13.06 1.85 o -3 -8 1 324.00 325.71 5.32 o -2 -8 1 569.32 548.03 6.04 o -1 -8 1 111.30 116.36 3.86 o 0 -8 1 64.18 70.18 2.29 o 1 -8 1 374.62 385.50 5.55 o 2 -8 1 0.48 0.00 1.85 o 3 -8 1 9.82 8.68 1.19 o 4 -8 1 23.47 20.69 2.27 o 5 -8 1 21.59 17.17 2.85 o 6 -8 1 41.92 37.65 3.74 o -7 -7 1 297.55 297.13 6.76 o -6 -7 1 57.38 61.56 3.40 o -5 -7 1 476.86 472.45 6.09 o -4 -7 1 31.02 28.08 3.79 o -3 -7 1 551.89 532.27 12.93 o -2 -7 1 412.37 407.71 4.84 o -1 -7 1 258.79 252.91 8.85 o 0 -7 1 1699.79 1636.22 9.16 o 1 -7 1 888.99 890.06 5.74 o 2 -7 1 187.20 183.83 5.52 o 3 -7 1 285.85 266.55 4.48 o 4 -7 1 26.48 26.15 1.36 o 5 -7 1 734.12 721.97 15.45 o 6 -7 1 1.51 0.30 2.42 o -8 -6 1 196.12 181.88 5.55 o -7 -6 1 5.91 6.97 2.41 o -6 -6 1 0.02 2.09 1.97 o -5 -6 1 30.34 30.47 2.21 o -4 -6 1 186.85 190.82 3.05 o -3 -6 1 57.61 53.33 3.00 o -2 -6 1 231.21 237.32 2.98 o -1 -6 1 890.28 904.11 13.94 o 0 -6 1 993.89 1015.75 9.53 o 1 -6 1 1312.43 1340.88 11.28 o 2 -6 1 386.88 380.27 3.03 o 3 -6 1 647.22 640.51 6.42 o 4 -6 1 287.58 293.05 5.23 o 5 -6 1 77.30 73.61 1.58 o 6 -6 1 12.53 12.00 1.19 o 7 -6 1 1011.01 1021.39 11.18 o 8 -6 1 416.82 411.98 7.87 o -8 -5 1 399.83 393.87 9.70 o -7 -5 1 749.29 762.01 21.58 o -6 -5 1 132.93 136.98 5.56 o -5 -5 1 479.89 482.18 4.68 o -4 -5 1 1.77 3.13 1.71 o -3 -5 1 681.71 689.28 4.16 o -2 -5 1 0.15 1.19 0.68 o -1 -5 1 109.44 119.24 2.02 o 0 -5 1 1235.11 1265.89 14.30 o 1 -5 1 228.04 182.06 2.87 o 2 -5 1 53.58 48.63 1.31 o 3 -5 1 19.56 24.72 1.28 o 4 -5 1 51.92 45.83 1.68 o 5 -5 1 2.02 3.81 0.79 o 6 -5 1 212.73 195.97 4.52 o 7 -5 1 8.26 9.73 1.31 o 8 -5 1 5.51 4.07 1.40 o 9 -5 1 7.03 7.73 3.38 o -8 -4 1 39.29 44.11 4.81 o -7 -4 1 4.27 8.05 2.87 o -6 -4 1 13.84 16.09 2.97 o -5 -4 1 53.67 45.52 2.33 o -4 -4 1 159.25 150.16 2.64 o -3 -4 1 237.20 251.52 2.94 o -2 -4 1 181.52 205.93 2.54 o -1 -4 1 20.69 23.60 1.00 o 0 -4 1 960.79 939.29 6.21 o 1 -4 1 2406.49 2531.28 16.43 o 2 -4 1 207.10 195.51 2.14 o 3 -4 1 1863.69 1871.83 9.89 o 4 -4 1 327.27 314.98 4.50 o 5 -4 1 226.61 241.81 3.31 o 6 -4 1 62.39 57.99 1.80 o 7 -4 1 295.30 299.15 6.62 o 8 -4 1 135.47 126.28 9.27 o 9 -4 1 122.84 119.47 4.83 o -9 -3 1 51.85 48.50 5.06 o -8 -3 1 363.10 362.92 10.10 o -7 -3 1 1091.73 1095.12 15.73 o -6 -3 1 4.02 2.83 2.49 o -5 -3 1 68.62 61.97 2.99 o -4 -3 1 602.27 621.53 9.80 o -3 -3 1 52.24 59.08 1.86 o -2 -3 1 764.16 806.90 6.83 o -1 -3 1 126.62 86.20 2.79 o 0 -3 1 145.59 199.27 2.07 o 1 -3 1 910.10 988.97 4.23 o 2 -3 1 3459.55 3572.44 10.01 o 3 -3 1 138.42 106.82 1.63 o 4 -3 1 4.38 7.65 0.79 o 5 -3 1 971.71 956.13 6.79 o 6 -3 1 745.26 714.98 5.97 o 7 -3 1 136.33 135.34 3.36 o 8 -3 1 29.69 26.96 5.68 o 9 -3 1 27.51 23.90 4.05 o -9 -2 1 106.76 94.82 6.09 o -8 -2 1 105.56 102.40 5.86 o -7 -2 1 19.77 21.95 3.35 o -6 -2 1 74.44 64.07 3.94 o -5 -2 1 2044.88 2112.23 8.53 o -4 -2 1 1216.82 1282.32 13.41 o -3 -2 1 36.54 42.28 1.69 o -2 -2 1 223.69 209.30 2.93 o -1 -2 1 19.59 29.36 1.05 o 0 -2 1 2932.30 2840.66 33.90 o 1 -2 1 38.63 25.62 0.84 o 2 -2 1 1997.12 1946.27 16.61 o 3 -2 1 2906.56 2830.33 17.01 o 4 -2 1 292.57 305.61 3.00 o 5 -2 1 323.28 373.57 5.92 o 6 -2 1 239.36 216.84 3.01 o 7 -2 1 31.19 21.84 2.25 o 8 -2 1 19.29 21.32 2.43 o 9 -2 1 16.74 21.33 4.18 o -9 -1 1 0.01 0.34 2.81 o -8 -1 1 235.90 237.37 8.10 o -7 -1 1 294.22 286.31 7.92 o -6 -1 1 13.64 10.22 2.45 o -5 -1 1 62.30 64.17 1.64 o -4 -1 1 63.29 69.57 1.96 o -3 -1 1 48.03 36.55 1.50 o -2 -1 1 192.61 205.70 5.17 o -1 -1 1 6.03 3.62 0.54 o 1 -1 1 70.98 66.78 1.44 o 2 -1 1 2130.23 2053.07 16.45 o 3 -1 1 63.78 46.31 1.50 o 4 -1 1 172.43 157.04 3.93 o 5 -1 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373.14 8.51 o 5 1 1 1340.45 1344.76 10.08 o 6 1 1 638.43 644.58 7.44 o 7 1 1 8.41 10.60 3.16 o 8 1 1 493.44 521.63 12.43 o -9 2 1 95.73 85.58 5.63 o -8 2 1 118.57 103.51 5.67 o -7 2 1 195.97 202.02 6.73 o -6 2 1 863.58 856.44 17.59 o -5 2 1 410.44 360.49 4.25 o -4 2 1 809.19 818.76 7.25 o -3 2 1 49.96 42.82 1.01 o -2 2 1 0.64 0.35 0.51 o -1 2 1 47.81 45.95 1.31 o 0 2 1 2180.62 2327.18 8.97 o 1 2 1 31.82 23.24 1.41 o 2 2 1 680.80 766.87 5.94 o 3 2 1 33.02 40.01 2.40 o 4 2 1 11.56 6.15 1.39 o 5 2 1 1351.46 1329.98 10.25 o 6 2 1 100.66 87.69 3.19 o 7 2 1 399.59 378.80 10.11 o 8 2 1 796.35 839.48 15.83 o -9 3 1 5.75 4.33 3.52 o -8 3 1 55.61 44.39 4.36 o -7 3 1 0.15 0.00 2.45 o -6 3 1 38.29 34.89 1.73 o -5 3 1 13.33 11.97 0.96 o -4 3 1 501.86 514.40 5.62 o -3 3 1 287.94 250.13 2.36 o -2 3 1 822.36 695.07 8.65 o -1 3 1 4.64 2.02 0.95 o 0 3 1 331.58 393.84 4.10 o 1 3 1 24.83 29.72 1.21 o 2 3 1 465.56 543.28 5.60 o 3 3 1 15.43 16.70 2.03 o 4 3 1 623.11 625.75 7.09 o 5 3 1 274.99 267.09 10.53 o 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