#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014350.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_2014350_Fobs loop_ _publ_author_name 'Stahl, Kenny' 'Oddershede, Jette' 'Preikschat, Herbert' 'Fischer, Erik' 'Bennekou, Jacob S.' _publ_section_title ; Ammonium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate and potassium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate ; _journal_coeditor_code GZ1022 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m112 _journal_page_last m115 _journal_volume 62 _journal_year 2006 _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 104.240 _cell_angle_gamma 90.000 _cell_length_a 10.0911 _cell_length_b 12.2790 _cell_length_c 11.1598 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.6910 _[local]_cod_data_source_file gz1022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' amrissm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 1347.31 1286.80 35.73 o 4 0 0 5824.78 6265.30 164.41 o 6 0 0 321.77 348.34 18.60 o 8 0 0 46.94 69.06 13.33 o 10 0 0 649.83 646.82 37.29 o 12 0 0 1113.47 1087.83 94.29 o 14 0 0 123.54 159.46 54.97 o 1 1 0 542.48 569.84 9.44 o 2 1 0 17994.08 19213.44 434.46 o 3 1 0 2197.61 2358.99 44.26 o 4 1 0 22.70 61.27 5.83 o 5 1 0 39.18 42.29 5.91 o 6 1 0 4045.73 4304.80 84.91 o 7 1 0 175.25 203.91 12.39 o 8 1 0 174.62 202.11 13.26 o 9 1 0 1.10 4.37 6.13 o 10 1 0 284.06 278.28 25.73 o 11 1 0 9.47 25.35 12.98 o 12 1 0 71.64 99.77 26.11 o 13 1 0 53.94 90.08 27.67 o 14 1 0 270.76 293.07 69.54 o 0 2 0 12743.21 14649.91 468.68 o 1 2 0 7.21 43.07 4.44 o 2 2 0 322.71 353.64 11.94 o 3 2 0 958.99 1132.78 40.51 o 4 2 0 2798.60 2956.18 59.90 o 5 2 0 285.66 350.28 11.80 o 6 2 0 646.94 749.64 18.00 o 7 2 0 94.31 84.64 9.31 o 8 2 0 150.51 160.82 12.26 o 9 2 0 47.28 31.96 9.10 o 10 2 0 22.96 24.94 10.79 o 11 2 0 191.65 237.61 26.11 o 12 2 0 114.36 126.29 29.63 o 13 2 0 131.38 196.72 38.29 o 1 3 0 6799.68 7150.23 209.71 o 2 3 0 1630.12 1744.92 60.11 o 3 3 0 245.00 227.49 12.03 o 4 3 0 299.37 289.55 12.21 o 5 3 0 72.26 70.82 7.58 o 6 3 0 4.14 8.46 6.22 o 7 3 0 549.46 549.72 20.70 o 8 3 0 90.64 69.32 12.89 o 9 3 0 811.09 743.22 34.21 o 10 3 0 3.77 12.15 9.31 o 11 3 0 34.09 59.41 16.22 o 12 3 0 129.15 166.09 23.65 o 13 3 0 464.20 480.50 55.56 o 0 4 0 61310.17 64799.86 2819.24 o 1 4 0 274.78 256.52 10.64 o 2 4 0 300.64 304.70 13.62 o 3 4 0 248.67 257.08 13.39 o 4 4 0 157.57 191.58 13.54 o 5 4 0 613.02 589.83 22.88 o 6 4 0 2107.67 2069.81 95.91 o 7 4 0 3163.21 2968.88 60.52 o 8 4 0 90.34 68.18 13.46 o 9 4 0 63.95 61.00 13.49 o 10 4 0 5.48 22.02 11.10 o 11 4 0 625.77 594.27 36.19 o 12 4 0 566.95 576.94 39.20 o 13 4 0 32.88 67.49 21.83 o 1 5 0 358.68 276.34 9.55 o 2 5 0 2237.73 2287.76 75.26 o 3 5 0 2112.93 2020.16 68.67 o 4 5 0 157.26 165.71 13.82 o 5 5 0 4.52 14.90 7.88 o 6 5 0 216.49 200.36 15.64 o 7 5 0 42.97 43.87 10.53 o 8 5 0 746.94 762.53 30.88 o 9 5 0 738.31 703.37 32.26 o 10 5 0 198.45 255.09 24.02 o 11 5 0 26.92 43.12 15.00 o 12 5 0 52.01 67.91 18.88 o 13 5 0 338.08 418.02 43.72 o 0 6 0 316.52 324.22 15.48 o 1 6 0 863.32 872.03 25.24 o 2 6 0 1470.21 1451.68 40.13 o 3 6 0 1995.43 2024.55 58.11 o 4 6 0 834.82 788.26 26.09 o 5 6 0 0.94 1.45 7.51 o 6 6 0 701.30 661.06 27.34 o 7 6 0 365.35 387.32 21.55 o 8 6 0 1.38 2.86 7.65 o 9 6 0 0.53 0.39 9.56 o 10 6 0 237.64 274.80 25.37 o 11 6 0 12.88 41.66 15.08 o 12 6 0 92.39 115.22 22.59 o 13 6 0 66.74 99.41 27.47 o 1 7 0 399.68 509.85 13.67 o 2 7 0 1631.39 1471.41 41.32 o 3 7 0 695.95 640.42 24.04 o 4 7 0 473.29 428.69 21.66 o 5 7 0 614.55 544.90 25.17 o 6 7 0 264.23 247.87 20.93 o 7 7 0 248.82 270.17 20.31 o 8 7 0 147.67 160.77 17.82 o 9 7 0 96.99 94.85 15.34 o 10 7 0 62.19 62.95 15.94 o 11 7 0 0.97 19.37 14.31 o 12 7 0 0.57 21.56 16.04 o 0 8 0 3006.87 3078.73 94.59 o 1 8 0 297.31 308.74 12.43 o 2 8 0 719.56 689.17 20.83 o 3 8 0 1207.33 1078.76 55.09 o 4 8 0 924.03 796.04 29.38 o 5 8 0 1586.82 1488.12 40.17 o 6 8 0 36.09 53.53 12.43 o 7 8 0 157.57 148.06 22.04 o 8 8 0 355.58 364.27 25.03 o 9 8 0 16.22 18.25 10.59 o 10 8 0 299.80 320.07 28.55 o 11 8 0 39.15 68.57 20.63 o 12 8 0 567.62 523.37 50.23 o 1 9 0 1790.39 1654.52 28.35 o 2 9 0 171.46 180.11 13.29 o 3 9 0 96.34 112.61 13.67 o 4 9 0 2194.46 2104.12 47.09 o 5 9 0 683.10 609.64 28.27 o 6 9 0 158.91 175.62 20.04 o 7 9 0 70.81 88.26 16.45 o 8 9 0 2026.71 2005.57 63.85 o 9 9 0 57.79 65.25 14.58 o 10 9 0 155.78 176.58 21.53 o 11 9 0 3.91 30.77 17.82 o 0 10 0 0.04 -0.94 10.35 o 1 10 0 2157.20 1985.91 34.87 o 2 10 0 355.32 347.20 20.31 o 3 10 0 42.67 57.62 11.99 o 4 10 0 4.09 9.71 8.29 o 5 10 0 188.14 182.51 20.45 o 6 10 0 374.78 355.41 27.23 o 7 10 0 80.86 88.64 17.01 o 8 10 0 376.11 378.78 27.31 o 9 10 0 20.49 30.94 12.83 o 10 10 0 1895.11 1770.29 52.58 o 11 10 0 15.72 22.91 24.57 o 1 11 0 935.41 926.07 33.65 o 2 11 0 82.53 102.95 13.93 o 3 11 0 233.31 247.93 20.07 o 4 11 0 1771.02 1695.00 43.32 o 5 11 0 115.77 150.41 18.02 o 6 11 0 313.59 324.03 27.26 o 7 11 0 210.41 202.02 23.69 o 8 11 0 2167.44 1947.87 64.97 o 9 11 0 29.16 40.76 14.21 o 10 11 0 60.70 88.22 18.78 o 0 12 0 1480.55 1451.82 69.77 o 1 12 0 33.51 52.66 13.33 o 2 12 0 860.30 804.58 34.11 o 3 12 0 464.87 471.46 25.45 o 4 12 0 427.44 452.36 26.13 o 5 12 0 786.25 816.97 32.79 o 6 12 0 695.38 687.14 31.78 o 7 12 0 18.98 49.60 13.76 o 8 12 0 168.91 175.47 24.49 o 9 12 0 21.24 32.29 14.60 o 10 12 0 486.63 523.53 84.10 o 1 13 0 666.99 643.77 36.56 o 2 13 0 1492.18 1405.41 45.54 o 3 13 0 580.85 608.01 32.70 o 4 13 0 61.42 74.55 16.55 o 5 13 0 0.35 16.18 11.28 o 6 13 0 63.93 76.72 15.62 o 7 13 0 246.89 266.74 25.52 o 8 13 0 32.04 49.69 16.97 o 9 13 0 30.89 61.59 32.44 o 0 14 0 248.13 241.15 40.75 o 1 14 0 858.87 831.37 42.31 o 2 14 0 142.51 150.14 23.50 o 3 14 0 0.75 16.21 12.51 o 4 14 0 102.49 132.48 21.01 o 5 14 0 523.58 510.23 35.84 o 6 14 0 1.06 10.26 14.17 o 7 14 0 0.98 27.79 17.21 o 8 14 0 44.04 23.66 42.60 o 1 15 0 860.37 800.09 43.87 o 2 15 0 262.08 282.42 32.42 o 3 15 0 193.30 219.62 29.89 o 4 15 0 336.27 352.96 31.45 o 5 15 0 26.45 36.30 15.95 o 6 15 0 349.79 366.90 33.98 o 0 16 0 463.66 399.54 54.58 o 1 16 0 223.60 227.94 30.88 o 2 16 0 422.72 390.88 38.82 o 3 16 0 61.48 82.78 22.47 o 4 16 0 249.26 231.71 31.48 o 5 16 0 8.72 28.45 24.32 o -13 0 1 23.75 76.09 39.68 o -11 0 1 21.98 43.32 26.94 o -9 0 1 1037.40 1074.77 40.25 o -7 0 1 421.93 333.46 19.37 o -5 0 1 16116.37 17049.62 449.72 o -3 0 1 662.64 750.27 18.13 o -1 0 1 10657.63 12053.12 323.11 o 1 0 1 110.01 91.04 23.64 o 3 0 1 629.32 649.00 20.14 o 5 0 1 1903.22 1787.95 50.18 o 7 0 1 32.41 50.68 11.89 o 9 0 1 593.86 593.30 29.54 o 11 0 1 170.72 207.23 34.47 o 13 0 1 241.50 247.57 59.34 o -14 1 1 95.53 86.79 31.83 o -13 1 1 13.66 29.88 21.88 o -12 1 1 28.45 18.44 17.89 o -11 1 1 125.45 139.07 22.98 o -10 1 1 13.29 33.58 14.87 o -9 1 1 1298.43 1140.46 30.64 o -8 1 1 61.67 64.85 9.37 o -7 1 1 1698.27 1672.35 38.04 o -6 1 1 89.04 88.29 8.39 o -5 1 1 1175.88 1576.49 33.95 o -4 1 1 1402.20 1467.75 28.44 o -3 1 1 11811.12 11883.62 224.38 o -2 1 1 1127.98 1297.03 32.73 o -1 1 1 37.13 25.40 2.25 o 0 1 1 9.26 8.41 1.71 o 1 1 1 9386.78 9766.53 841.66 o 2 1 1 18.78 35.17 3.51 o 3 1 1 47.17 39.02 4.80 o 4 1 1 5510.38 5894.58 99.70 o 5 1 1 2045.68 2127.92 45.62 o 6 1 1 1272.86 1202.64 23.74 o 7 1 1 2459.17 2382.42 41.65 o 8 1 1 1570.74 1473.08 36.38 o 9 1 1 1054.38 921.08 25.01 o 10 1 1 328.44 347.44 20.07 o 11 1 1 65.78 75.26 15.95 o 12 1 1 84.15 116.18 23.76 o 13 1 1 785.64 844.98 63.43 o -13 2 1 1.52 10.61 19.90 o -12 2 1 128.43 167.17 36.14 o -11 2 1 27.44 31.12 15.75 o -10 2 1 33.25 27.04 12.57 o -9 2 1 139.15 173.33 17.55 o -8 2 1 1914.47 1877.37 43.63 o -7 2 1 62.00 52.33 8.06 o -6 2 1 3851.97 4015.11 78.68 o -5 2 1 2818.00 3016.78 78.99 o -4 2 1 237.24 200.60 9.35 o -3 2 1 2820.63 2966.59 81.37 o -2 2 1 6897.07 6885.80 139.15 o -1 2 1 6576.46 7580.57 159.60 o 0 2 1 2950.41 3340.32 69.50 o 1 2 1 2610.56 2831.89 53.45 o 2 2 1 2172.14 2430.73 54.51 o 3 2 1 736.01 761.08 16.11 o 4 2 1 2674.99 2616.85 60.49 o 5 2 1 325.49 381.62 12.86 o 6 2 1 2685.50 2524.62 66.31 o 7 2 1 2029.68 1779.37 62.32 o 8 2 1 1627.59 1636.16 33.18 o 9 2 1 188.10 214.75 16.28 o 10 2 1 391.82 427.28 24.22 o 11 2 1 291.98 314.82 29.39 o 12 2 1 120.25 151.12 25.79 o 13 2 1 5.72 11.57 22.07 o -13 3 1 197.05 165.76 38.08 o -12 3 1 39.35 67.15 23.76 o -11 3 1 531.09 521.50 40.79 o -10 3 1 254.61 285.30 27.11 o -9 3 1 48.39 58.26 12.41 o -8 3 1 124.42 133.31 15.66 o -7 3 1 85.82 94.16 10.78 o -6 3 1 181.87 206.06 11.88 o -5 3 1 1861.59 1974.85 53.09 o -4 3 1 86.57 128.13 9.02 o -3 3 1 9503.78 9711.74 242.89 o -2 3 1 41.75 62.54 4.79 o -1 3 1 2885.57 3448.98 70.04 o 0 3 1 85.75 88.90 13.60 o 1 3 1 6.93 2.44 3.30 o 2 3 1 68.22 29.73 4.65 o 3 3 1 4482.95 4843.37 100.89 o 4 3 1 52.07 112.81 7.34 o 5 3 1 658.34 619.95 18.00 o 6 3 1 2882.53 2732.87 71.55 o 7 3 1 1.52 11.40 6.25 o 8 3 1 4501.07 4221.67 126.06 o 9 3 1 1.07 11.91 7.40 o 10 3 1 401.52 397.24 27.08 o 11 3 1 108.29 122.24 20.88 o 12 3 1 570.58 584.56 38.98 o 13 3 1 330.55 373.96 47.18 o -13 4 1 115.34 178.67 30.33 o -12 4 1 532.01 591.44 45.01 o -11 4 1 48.24 66.65 19.02 o -10 4 1 33.47 35.10 12.76 o -9 4 1 32.13 32.01 11.19 o -8 4 1 394.77 371.81 22.84 o -7 4 1 289.62 285.57 17.90 o -6 4 1 6.67 9.72 5.17 o -5 4 1 14.71 32.15 7.65 o -4 4 1 1357.78 1430.20 48.29 o -3 4 1 3863.39 4098.90 89.61 o -2 4 1 13.56 35.39 4.62 o -1 4 1 2777.45 3131.10 52.00 o 0 4 1 1557.15 1507.65 36.57 o 1 4 1 12825.66 14232.64 185.96 o 2 4 1 1926.41 2031.45 43.28 o 3 4 1 273.40 309.51 14.77 o 4 4 1 279.81 265.88 12.35 o 5 4 1 1686.85 1885.53 46.23 o 6 4 1 3912.49 3797.33 85.15 o 7 4 1 2006.51 1905.60 91.80 o 8 4 1 184.73 202.44 19.41 o 9 4 1 44.56 35.93 12.13 o 10 4 1 316.89 348.37 26.60 o 11 4 1 31.33 54.71 16.69 o 12 4 1 151.31 199.08 26.08 o 13 4 1 127.90 147.76 28.44 o -13 5 1 58.44 138.70 27.45 o -12 5 1 56.43 70.48 21.16 o -11 5 1 317.90 324.52 31.34 o -10 5 1 16.35 21.54 12.41 o -9 5 1 251.19 268.42 22.67 o -8 5 1 49.11 50.95 12.45 o -7 5 1 801.74 737.90 26.04 o -6 5 1 279.27 282.25 17.45 o -5 5 1 813.33 882.43 28.88 o -4 5 1 1001.60 1006.26 40.89 o -3 5 1 533.29 526.54 20.22 o -2 5 1 378.20 470.80 13.14 o -1 5 1 45.56 46.27 8.16 o 0 5 1 89.01 86.90 6.37 o 1 5 1 692.48 746.47 17.94 o 2 5 1 148.41 117.24 10.61 o 3 5 1 3615.03 3616.02 114.87 o 4 5 1 5619.82 5488.12 146.59 o 5 5 1 433.21 417.42 20.72 o 6 5 1 602.81 615.76 23.11 o 7 5 1 32.56 35.60 10.01 o 8 5 1 17.46 12.79 9.90 o 9 5 1 361.19 349.57 25.87 o 10 5 1 0.43 17.19 11.15 o 11 5 1 278.31 284.73 30.33 o 12 5 1 81.62 98.88 20.70 o 13 5 1 91.25 107.35 25.59 o -13 6 1 3.34 30.45 20.23 o -12 6 1 0.93 23.36 17.39 o -11 6 1 595.77 590.67 38.79 o -10 6 1 123.50 157.75 20.26 o -9 6 1 81.13 90.31 15.87 o -8 6 1 144.75 146.08 16.53 o -7 6 1 1394.35 1251.98 41.57 o -6 6 1 595.44 579.32 25.64 o -5 6 1 314.70 272.78 18.73 o -4 6 1 105.59 131.86 10.53 o -3 6 1 1128.42 1182.33 38.56 o -2 6 1 831.44 780.45 21.49 o -1 6 1 822.44 787.46 15.59 o 0 6 1 207.88 170.75 8.67 o 1 6 1 2581.39 2690.51 73.24 o 2 6 1 354.64 334.48 12.71 o 3 6 1 0.03 -3.81 5.75 o 4 6 1 230.81 197.13 16.26 o 5 6 1 1106.99 1079.34 33.82 o 6 6 1 117.47 122.56 18.20 o 7 6 1 749.96 703.58 26.66 o 8 6 1 119.68 157.92 17.15 o 9 6 1 346.14 354.15 26.71 o 10 6 1 27.05 30.90 13.15 o 11 6 1 327.53 335.50 33.17 o 12 6 1 555.47 590.97 41.48 o 13 6 1 7.35 46.36 26.95 o -12 7 1 212.66 239.31 36.31 o -11 7 1 340.29 406.40 36.59 o -10 7 1 78.94 109.90 17.80 o -9 7 1 66.18 87.06 14.88 o -8 7 1 11.41 20.66 9.55 o -7 7 1 3058.49 2812.46 85.84 o -6 7 1 175.76 190.97 18.86 o -5 7 1 1107.83 1033.88 38.69 o -4 7 1 1339.29 1253.97 62.28 o -3 7 1 1.91 6.60 6.42 o -2 7 1 1005.62 1015.97 33.04 o -1 7 1 5117.95 5426.20 122.25 o 0 7 1 3314.66 3441.76 53.37 o 1 7 1 227.18 235.17 13.03 o 2 7 1 275.65 269.63 13.54 o 3 7 1 3113.64 2913.27 90.00 o 4 7 1 182.62 184.50 16.87 o 5 7 1 581.70 590.49 26.36 o 6 7 1 27.79 34.82 11.27 o 7 7 1 352.13 409.92 23.69 o 8 7 1 1122.22 1047.16 34.71 o 9 7 1 62.96 60.92 14.69 o 10 7 1 210.99 254.03 25.69 o 11 7 1 9.12 23.56 15.64 o 12 7 1 171.67 205.36 34.66 o -12 8 1 192.35 219.28 36.90 o -11 8 1 0.65 19.74 15.40 o -10 8 1 315.35 318.05 28.69 o -9 8 1 146.52 172.51 19.60 o -8 8 1 3.03 3.65 8.76 o -7 8 1 945.50 875.42 34.39 o -6 8 1 575.16 540.15 27.03 o -5 8 1 1587.19 1359.68 72.93 o -4 8 1 7.20 28.55 10.11 o -3 8 1 2735.05 2542.13 81.99 o -2 8 1 1640.54 1526.80 29.84 o -1 8 1 2549.92 2537.21 54.39 o 0 8 1 2078.03 2052.65 42.19 o 1 8 1 1728.90 1793.38 29.98 o 2 8 1 1286.57 1199.77 26.25 o 3 8 1 161.36 159.34 16.47 o 4 8 1 280.81 264.40 20.18 o 5 8 1 1754.71 1743.83 68.30 o 6 8 1 133.05 156.63 18.89 o 7 8 1 635.30 572.99 33.61 o 8 8 1 14.82 27.13 10.67 o 9 8 1 161.19 179.96 20.01 o 10 8 1 97.35 113.30 19.77 o 11 8 1 333.97 379.93 33.05 o 12 8 1 159.57 175.33 41.82 o -11 9 1 944.69 922.77 56.75 o -10 9 1 7.73 25.34 12.18 o -9 9 1 210.27 197.84 21.47 o -8 9 1 779.45 740.02 31.52 o -7 9 1 351.82 330.96 26.07 o -6 9 1 2.40 14.96 10.14 o -5 9 1 898.08 836.16 32.07 o -4 9 1 990.85 945.93 29.46 o -3 9 1 945.25 884.92 27.97 o -2 9 1 1372.11 1329.07 36.10 o -1 9 1 3246.21 3171.80 57.21 o 0 9 1 2023.58 1851.18 35.91 o 1 9 1 516.19 522.14 19.27 o 2 9 1 236.33 225.07 18.43 o 3 9 1 6512.59 5973.43 286.32 o 4 9 1 21.20 24.81 10.62 o 5 9 1 26.21 19.80 10.83 o 6 9 1 239.63 255.98 23.42 o 7 9 1 15.31 26.22 12.12 o 8 9 1 2.37 4.11 9.92 o 9 9 1 45.04 70.14 14.93 o 10 9 1 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