#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220163.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_2220163_Fobs loop_ _publ_author_name 'Bon, V. V.' 'Dudko, A. V.' 'Kozachkova, A. N.' 'Pekhnyo, V. I.' _publ_section_title ; Oxonium ammonio(cyclopropyl)methylenebis(hydrogenphosphonate) monohydrate ; _journal_coeditor_code FJ2162 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2344 _journal_volume 64 _journal_year 2008 _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 94.973 _cell_angle_gamma 90.000 _cell_length_a 12.5054 _cell_length_b 5.6169 _cell_length_c 14.3296 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7932 _[local]_cod_data_source_file fj2162Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cyclo in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 155.20 _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 10078.78 9772.65 134.27 o 6 0 0 4891.35 4814.97 111.45 o 8 0 0 112.09 140.73 30.02 o 10 0 0 1838.57 1742.31 73.19 o 12 0 0 435.35 376.98 48.34 o 14 0 0 90.36 82.95 112.54 o 1 1 0 9809.63 9418.15 78.80 o 2 1 0 6.70 -7.26 7.26 o 3 1 0 8.66 14.84 6.92 o 4 1 0 2168.57 1892.03 30.20 o 5 1 0 21.03 4.17 9.12 o 6 1 0 1897.51 1852.21 38.66 o 7 1 0 2571.09 2596.76 46.69 o 8 1 0 763.88 740.90 26.71 o 9 1 0 260.15 229.53 24.15 o 10 1 0 109.87 121.29 23.26 o 11 1 0 26.33 12.12 22.15 o 12 1 0 236.53 236.97 43.96 o 13 1 0 71.06 77.40 38.67 o 14 1 0 39.82 41.12 38.01 o 15 1 0 8.27 18.63 149.48 o 1 2 0 271.83 275.17 10.76 o 3 2 0 1.58 -6.53 8.54 o 4 2 0 2368.15 2240.63 33.05 o 5 2 0 527.30 606.81 21.76 o 6 2 0 3150.78 3017.45 54.69 o 7 2 0 254.36 263.83 21.19 o 8 2 0 290.62 294.35 25.29 o 9 2 0 118.40 93.36 23.11 o 10 2 0 476.00 477.10 33.80 o 11 2 0 1.34 8.94 23.14 o 12 2 0 359.14 328.25 34.24 o 13 2 0 227.22 223.82 40.79 o 14 2 0 154.07 203.28 72.91 o 15 2 0 79.48 109.50 56.78 o 1 3 0 254.15 203.28 16.72 o 2 3 0 565.35 650.15 25.28 o 3 3 0 5687.34 5669.52 81.35 o 4 3 0 577.02 613.64 21.87 o 5 3 0 1469.69 1410.58 27.82 o 6 3 0 850.71 894.97 21.76 o 7 3 0 723.14 745.70 27.20 o 8 3 0 43.10 31.55 16.69 o 9 3 0 503.22 490.91 32.42 o 10 3 0 400.19 417.11 39.58 o 11 3 0 285.52 307.12 43.46 o 12 3 0 30.24 38.83 41.10 o 13 3 0 0.95 18.93 55.32 o 14 3 0 22.36 100.38 84.47 o 0 4 0 3964.35 3720.61 101.32 o 1 4 0 252.18 236.58 27.85 o 2 4 0 412.85 423.80 25.63 o 3 4 0 486.47 489.26 32.39 o 4 4 0 107.80 98.20 20.97 o 5 4 0 478.54 494.85 27.30 o 6 4 0 409.64 392.48 28.48 o 7 4 0 269.85 295.53 35.14 o 8 4 0 19.16 -4.49 34.46 o 9 4 0 277.29 300.32 36.18 o 10 4 0 516.90 541.22 56.96 o 11 4 0 568.40 525.89 64.04 o 12 4 0 57.63 83.27 50.20 o 1 5 0 4281.16 4344.81 94.08 o 2 5 0 330.55 344.81 36.05 o 3 5 0 158.54 108.86 27.44 o 4 5 0 47.52 51.21 22.81 o 5 5 0 879.89 929.75 43.35 o 6 5 0 45.70 58.86 32.26 o 7 5 0 45.25 22.25 43.72 o 8 5 0 89.43 132.59 61.65 o 9 5 0 77.81 145.23 52.10 o 10 5 0 754.89 808.45 76.12 o 11 5 0 132.53 276.43 100.48 o 0 6 0 1965.81 1945.83 137.22 o 1 6 0 114.83 102.83 31.74 o 2 6 0 306.07 309.81 73.24 o 3 6 0 86.22 73.57 35.23 o 4 6 0 745.93 864.02 73.77 o 5 6 0 13.47 -26.78 44.62 o 6 6 0 246.37 347.74 63.85 o 7 6 0 8.04 -8.34 68.02 o 8 6 0 15.66 -6.87 68.89 o 1 7 0 118.58 912.67 273.40 o 2 7 0 148.11 134.58 103.21 o -15 0 1 665.81 648.22 211.41 o -13 0 1 31.40 7.91 52.26 o -11 0 1 0.01 -20.25 30.20 o -9 0 1 163.93 170.63 32.77 o -7 0 1 1267.47 1328.91 53.57 o -5 0 1 606.92 640.87 26.51 o -3 0 1 3022.61 2651.62 43.79 o -1 0 1 7392.41 7235.50 192.28 o 1 0 1 3407.92 3710.33 47.49 o 3 0 1 9723.17 9503.10 128.91 o 5 0 1 24087.55 25487.07 360.29 o 7 0 1 59.07 12.97 22.40 o 9 0 1 1682.32 1667.61 68.38 o 11 0 1 1824.60 1578.99 74.71 o 13 0 1 938.63 842.42 87.88 o 15 0 1 287.24 446.39 184.46 o -15 1 1 546.57 618.71 181.21 o -14 1 1 1226.80 1151.83 86.35 o -13 1 1 170.08 197.55 41.48 o -12 1 1 315.51 353.37 39.69 o -11 1 1 27.57 -16.59 25.54 o -10 1 1 832.77 798.73 36.27 o -9 1 1 101.64 113.18 16.26 o -8 1 1 158.48 159.70 15.44 o -7 1 1 9.87 17.00 10.70 o -6 1 1 3.33 6.44 9.77 o -5 1 1 0.05 -10.82 10.89 o -4 1 1 413.97 462.59 24.48 o -3 1 1 5.58 2.22 8.89 o -2 1 1 7062.94 6912.27 70.33 o -1 1 1 2735.41 2415.50 23.22 o 0 1 1 630.94 563.60 11.04 o 2 1 1 9962.49 9787.14 109.25 o 3 1 1 5023.18 4690.29 50.46 o 4 1 1 997.40 893.39 20.98 o 5 1 1 1264.64 1445.80 28.88 o 6 1 1 1823.36 1780.87 34.50 o 7 1 1 54.07 80.50 14.34 o 8 1 1 2579.25 2346.37 54.42 o 9 1 1 235.11 215.65 25.11 o 10 1 1 104.12 121.62 24.59 o 11 1 1 110.65 111.75 25.84 o 12 1 1 198.44 166.25 34.91 o 13 1 1 64.41 46.28 32.86 o 14 1 1 209.85 299.71 83.27 o 15 1 1 45.18 139.70 125.08 o -15 2 1 275.26 408.98 146.07 o -14 2 1 33.59 13.20 89.08 o -13 2 1 459.78 461.46 74.84 o -12 2 1 14.31 -24.26 24.26 o -11 2 1 1.76 16.84 22.48 o -10 2 1 53.86 58.48 22.99 o -9 2 1 216.74 215.33 25.67 o -8 2 1 427.56 394.07 27.75 o -7 2 1 1018.67 1027.84 36.86 o -6 2 1 1159.81 1048.61 35.97 o -5 2 1 10.65 19.10 14.05 o -4 2 1 1.45 10.52 9.41 o -3 2 1 313.07 292.37 12.12 o -2 2 1 376.02 475.00 13.49 o -1 2 1 7474.85 6847.07 76.44 o 0 2 1 125.07 112.59 9.87 o 1 2 1 3522.40 3418.48 38.62 o 2 2 1 2013.76 2001.38 26.77 o 3 2 1 1337.40 1130.14 21.36 o 4 2 1 382.71 380.63 14.61 o 5 2 1 27.82 36.20 12.15 o 6 2 1 2793.33 2748.43 45.86 o 7 2 1 2516.73 2377.65 39.19 o 8 2 1 349.93 357.30 17.20 o 9 2 1 7820.98 7671.87 113.38 o 10 2 1 33.80 65.59 23.74 o 11 2 1 352.35 340.37 32.43 o 12 2 1 98.66 154.40 35.56 o 13 2 1 24.66 42.09 35.22 o 14 2 1 13.91 -18.63 45.79 o -14 3 1 63.95 179.46 91.85 o -13 3 1 44.79 95.18 51.70 o -12 3 1 21.35 -37.14 47.98 o -11 3 1 28.28 4.57 28.04 o -10 3 1 690.13 694.37 46.64 o -9 3 1 1004.73 1057.17 42.98 o -8 3 1 67.94 77.50 22.43 o -7 3 1 112.72 99.14 19.30 o -6 3 1 49.81 68.09 18.18 o -5 3 1 344.61 412.11 17.29 o -4 3 1 114.10 103.38 12.84 o -3 3 1 9.11 14.00 12.23 o -2 3 1 537.32 519.01 20.37 o -1 3 1 4258.91 4108.06 59.24 o 0 3 1 523.12 562.77 20.46 o 1 3 1 336.58 389.48 22.64 o 2 3 1 472.66 474.91 21.77 o 3 3 1 691.88 673.12 23.80 o 4 3 1 226.44 240.42 16.52 o 5 3 1 432.81 453.33 18.02 o 6 3 1 619.92 578.38 19.76 o 7 3 1 73.73 91.23 12.95 o 8 3 1 7332.29 6609.81 113.66 o 9 3 1 16.98 -14.12 25.16 o 10 3 1 1074.91 1031.64 56.08 o 11 3 1 72.01 101.91 43.67 o 12 3 1 12.47 19.21 36.10 o 13 3 1 86.76 100.09 54.66 o 14 3 1 108.59 228.49 80.49 o -12 4 1 42.60 18.09 61.07 o -11 4 1 7.04 11.38 41.13 o -10 4 1 77.11 66.25 40.61 o -9 4 1 160.04 188.31 43.03 o -8 4 1 1201.31 1257.76 56.07 o -7 4 1 86.21 94.78 25.31 o -6 4 1 120.07 124.18 17.35 o -5 4 1 79.64 81.40 18.30 o -4 4 1 27.27 22.20 21.57 o -3 4 1 1128.42 1105.29 45.02 o -2 4 1 971.75 899.13 50.99 o -1 4 1 614.57 618.45 33.77 o 0 4 1 4.40 -19.43 19.43 o 1 4 1 1007.53 1003.21 35.60 o 2 4 1 685.80 715.54 33.46 o 3 4 1 1486.41 1371.27 41.51 o 4 4 1 80.13 100.86 17.32 o 5 4 1 634.89 605.94 29.25 o 6 4 1 676.87 644.25 37.16 o 7 4 1 285.48 299.75 39.64 o 8 4 1 42.16 66.40 29.38 o 9 4 1 546.29 554.83 43.77 o 10 4 1 89.16 95.46 33.21 o 11 4 1 0.47 -25.28 41.06 o 12 4 1 0.64 72.05 49.12 o -11 5 1 307.58 446.28 76.68 o -10 5 1 442.76 506.89 68.42 o -9 5 1 197.10 177.92 68.26 o -8 5 1 5.54 -41.61 41.61 o -7 5 1 207.68 208.52 52.33 o -6 5 1 173.21 212.58 49.75 o -5 5 1 0.07 -30.43 30.43 o -4 5 1 3.58 18.50 26.51 o -3 5 1 11.09 -8.24 26.91 o -2 5 1 1963.26 1838.01 76.56 o -1 5 1 48.83 66.63 27.55 o 0 5 1 448.96 460.02 39.42 o 1 5 1 239.35 258.96 42.06 o 2 5 1 1804.98 1770.98 74.82 o 3 5 1 46.25 77.64 23.26 o 4 5 1 3206.14 3148.94 77.50 o 5 5 1 294.01 347.00 33.46 o 6 5 1 285.56 227.66 39.11 o 7 5 1 204.79 235.57 40.01 o 8 5 1 462.67 486.78 64.87 o 9 5 1 3.93 5.63 62.47 o 10 5 1 120.21 171.49 50.26 o -8 6 1 74.33 44.85 55.68 o -7 6 1 55.28 -3.01 51.22 o -6 6 1 130.85 85.90 51.11 o -5 6 1 326.99 331.89 59.54 o -4 6 1 95.06 66.74 46.30 o -3 6 1 29.13 44.72 43.84 o -2 6 1 153.41 279.43 43.58 o -1 6 1 209.89 205.74 63.33 o 0 6 1 193.48 232.70 84.06 o 1 6 1 49.92 235.01 78.73 o 2 6 1 17.47 17.44 33.45 o 3 6 1 536.63 521.57 66.57 o 4 6 1 183.70 101.13 49.35 o 5 6 1 552.14 595.06 79.00 o 6 6 1 841.99 907.21 79.75 o 7 6 1 133.40 268.80 63.31 o 8 6 1 133.09 113.62 57.87 o -1 7 1 727.00 2156.21 188.25 o 0 7 1 6.49 193.20 172.22 o 1 7 1 142.14 413.52 299.14 o -14 0 2 735.82 727.08 132.90 o -12 0 2 238.96 270.32 42.69 o -10 0 2 4253.37 3796.58 110.16 o -8 0 2 151.27 160.11 28.06 o -6 0 2 495.39 437.26 25.37 o -4 0 2 567.35 592.55 23.68 o -2 0 2 119.60 122.21 14.41 o 0 0 2 1695.31 1805.91 28.33 o 2 0 2 2645.50 2694.24 41.67 o 4 0 2 10.12 11.51 12.60 o 6 0 2 3263.36 3381.94 77.42 o 8 0 2 5555.16 5459.37 133.31 o 10 0 2 161.44 122.78 35.03 o 12 0 2 2247.47 2107.24 90.91 o 14 0 2 433.22 541.50 143.35 o -15 1 2 996.25 1097.76 183.33 o -14 1 2 206.64 276.84 60.68 o -13 1 2 0.10 33.43 32.25 o -12 1 2 16.79 -17.02 27.80 o -11 1 2 1576.55 1494.16 63.23 o -10 1 2 305.62 311.53 33.77 o -9 1 2 2372.14 2282.14 53.24 o -8 1 2 484.90 471.38 25.81 o -7 1 2 183.12 195.95 13.45 o -6 1 2 100.40 97.19 12.45 o -5 1 2 2120.51 1862.54 47.10 o -4 1 2 7831.73 7485.93 106.94 o -3 1 2 342.10 391.24 13.04 o -2 1 2 154.95 180.13 11.03 o 0 1 2 52.06 33.01 6.93 o 2 1 2 2280.03 2247.71 28.70 o 3 1 2 28.95 15.10 7.89 o 4 1 2 1999.26 2311.08 32.95 o 5 1 2 432.35 420.58 18.05 o 6 1 2 2921.75 3031.38 70.09 o 7 1 2 5932.35 6009.02 106.45 o 8 1 2 89.37 77.58 17.32 o 9 1 2 527.58 547.68 29.19 o 10 1 2 43.65 67.27 23.52 o 11 1 2 1238.03 1233.10 61.04 o 12 1 2 14.60 35.34 30.85 o 13 1 2 214.97 308.00 61.41 o 14 1 2 21.56 13.90 60.31 o 15 1 2 52.13 90.12 87.70 o -15 2 2 32.93 17.61 117.48 o -14 2 2 70.02 47.33 80.22 o -13 2 2 269.14 309.39 54.56 o -12 2 2 407.78 526.21 47.11 o -11 2 2 77.22 68.97 29.40 o -10 2 2 789.52 754.66 47.03 o -9 2 2 4.02 0.78 25.33 o -8 2 2 82.97 109.35 21.15 o -7 2 2 306.19 337.04 25.41 o -6 2 2 218.95 239.44 21.55 o -5 2 2 38.63 33.75 14.58 o -4 2 2 570.35 649.98 17.45 o -3 2 2 125.03 128.25 9.78 o -2 2 2 1.36 7.94 8.88 o -1 2 2 2426.63 2225.61 28.61 o 0 2 2 6027.31 5376.27 59.50 o 1 2 2 803.25 726.15 17.68 o 2 2 2 3.12 12.12 8.95 o 3 2 2 112.06 116.26 12.95 o 4 2 2 310.43 361.68 19.03 o 5 2 2 10.39 11.04 12.55 o 6 2 2 4068.74 3904.10 60.97 o 7 2 2 157.33 176.61 14.23 o 8 2 2 151.67 156.64 17.38 o 9 2 2 481.30 487.83 27.06 o 10 2 2 3590.08 3317.78 76.29 o 11 2 2 196.97 241.57 36.59 o 12 2 2 673.52 684.72 50.67 o 13 2 2 0.08 -0.38 33.72 o 14 2 2 313.80 327.09 89.45 o -14 3 2 2.08 43.70 63.09 o -13 3 2 252.93 342.43 56.88 o -12 3 2 80.78 50.80 50.16 o -11 3 2 1105.45 1065.45 77.26 o -10 3 2 119.38 114.24 25.63 o -9 3 2 21.57 7.30 20.35 o -8 3 2 7.28 -19.58 19.58 o -7 3 2 1054.57 1014.47 45.86 o -6 3 2 102.50 89.80 18.61 o -5 3 2 0.67 3.22 10.33 o -4 3 2 1234.64 1253.33 26.55 o -3 3 2 72.24 99.42 15.35 o -2 3 2 1266.41 1276.33 33.22 o -1 3 2 24.65 -6.44 12.19 o 0 3 2 567.92 626.99 21.78 o 1 3 2 59.83 46.35 13.22 o 2 3 2 75.36 74.73 14.35 o 3 3 2 38.78 48.83 12.56 o 4 3 2 964.14 1075.54 38.13 o 5 3 2 181.57 130.25 20.62 o 6 3 2 544.78 517.15 28.56 o 7 3 2 592.70 606.17 33.30 o 8 3 2 271.37 286.21 25.55 o 9 3 2 19.67 2.05 26.69 o 10 3 2 11.91 40.69 29.26 o 11 3 2 1127.96 1157.95 60.09 o 12 3 2 39.16 43.66 50.41 o 13 3 2 1300.72 1356.58 100.35 o -12 4 2 173.34 232.00 75.00 o -11 4 2 35.05 26.43 41.13 o -10 4 2 504.53 585.24 58.00 o -9 4 2 24.30 -8.91 39.81 o -8 4 2 7.70 -4.92 30.33 o -7 4 2 1755.18 1674.18 47.57 o -6 4 2 1183.85 1181.05 40.72 o -5 4 2 14.78 16.32 19.16 o -4 4 2 95.31 110.94 19.53 o -3 4 2 615.60 585.85 32.59 o -2 4 2 47.11 27.09 18.96 o -1 4 2 60.91 29.55 22.02 o 0 4 2 109.93 84.35 22.97 o 1 4 2 362.88 369.68 24.57 o 2 4 2 291.01 279.01 22.79 o 3 4 2 150.88 127.00 18.70 o 4 4 2 15.21 -6.13 17.56 o 5 4 2 12.17 -15.18 19.69 o 6 4 2 1728.21 1779.60 54.39 o 7 4 2 1501.97 1518.32 63.09 o 8 4 2 237.77 214.62 35.85 o 9 4 2 115.29 108.90 33.16 o 10 4 2 488.87 464.20 45.13 o 11 4 2 31.01 -13.27 44.96 o 12 4 2 468.26 512.00 124.63 o -11 5 2 111.03 228.79 93.56 o -10 5 2 163.24 150.52 54.18 o -9 5 2 314.46 325.57 58.95 o -8 5 2 40.36 20.23 43.87 o -7 5 2 280.99 277.09 54.08 o -6 5 2 149.31 169.86 47.80 o -5 5 2 251.26 273.92 42.33 o -4 5 2 188.28 122.50 30.79 o -3 5 2 483.57 508.29 39.79 o -2 5 2 275.70 322.76 34.56 o -1 5 2 166.48 167.04 28.60 o 0 5 2 1588.94 1675.36 60.30 o 1 5 2 183.38 202.06 28.27 o 2 5 2 268.90 294.56 29.70 o 3 5 2 280.48 282.64 28.79 o 4 5 2 0.05 9.65 24.97 o 5 5 2 686.71 685.27 40.88 o 6 5 2 503.78 504.07 47.83 o 7 5 2 1915.41 1917.99 84.20 o 8 5 2 625.48 591.97 47.80 o 9 5 2 14.81 20.39 41.94 o 10 5 2 218.38 321.94 80.20 o -8 6 2 100.65 120.69 99.02 o -7 6 2 174.09 217.19 70.43 o -6 6 2 375.67 427.26 67.29 o -5 6 2 101.40 173.46 51.17 o -4 6 2 0.08 33.10 49.01 o -3 6 2 16.25 15.34 32.42 o -2 6 2 0.70 32.88 38.19 o -1 6 2 630.97 746.75 100.03 o 0 6 2 0.09 81.40 36.37 o 1 6 2 490.78 632.17 73.30 o 2 6 2 91.44 130.61 36.97 o 3 6 2 192.24 165.75 52.15 o 4 6 2 95.32 117.23 39.34 o 5 6 2 55.94 23.79 51.61 o 6 6 2 353.38 293.64 62.02 o 7 6 2 310.52 355.08 68.27 o -1 7 2 0.36 199.90 141.47 o 1 7 2 151.28 144.44 101.98 o -15 0 3 300.10 481.12 264.89 o -13 0 3 515.00 575.00 79.46 o -11 0 3 1032.99 1060.79 86.26 o -9 0 3 149.49 173.21 31.01 o -7 0 3 104.23 56.12 22.52 o -5 0 3 1539.54 1452.74 40.81 o -3 0 3 6585.98 6405.49 146.08 o 1 0 3 89.22 90.18 12.96 o 3 0 3 1600.53 1744.47 38.99 o 5 0 3 918.30 1049.03 40.58 o 7 0 3 10.47 2.36 20.55 o 9 0 3 3639.45 3728.62 110.28 o 11 0 3 195.19 218.13 52.92 o 13 0 3 9.90 -28.16 40.00 o 15 0 3 601.78 947.00 399.88 o -15 1 3 72.90 105.02 82.41 o -14 1 3 516.76 556.44 63.35 o -13 1 3 46.10 32.34 45.17 o -12 1 3 2384.74 2215.60 74.48 o -11 1 3 166.31 166.23 32.17 o -10 1 3 83.41 62.08 18.67 o -9 1 3 949.44 949.96 29.25 o -8 1 3 5663.86 5407.77 80.57 o -7 1 3 687.19 725.45 22.85 o -6 1 3 378.38 337.35 15.76 o -5 1 3 2011.83 1906.85 38.66 o -4 1 3 15.02 10.42 8.90 o -3 1 3 114.08 110.93 9.99 o -2 1 3 10565.70 9680.96 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