#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:01:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181134 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/13/2221344.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_2221344_Fobs loop_ _publ_author_name 'Dudko, A.' 'Bon, V.' 'Kozachkova, A.' 'Pekhnyo, V.' _publ_section_title ; Tetraaquabis[(1-ammonio-1-phosphonoethyl)phosphonato]zinc(II) tetrahydrate ; _journal_coeditor_code FJ2201 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m459 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.440 _cell_angle_beta 90.788 _cell_angle_gamma 102.080 _cell_length_a 5.6712 _cell_length_b 9.3279 _cell_length_c 10.7009 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7994 _cod_data_source_file fj2201Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 16 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 92.33 _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 18.24 36.21 8.37 o 3 0 0 1918.51 1883.89 33.19 o 4 0 0 2826.16 2722.14 49.34 o 5 0 0 2392.14 2320.26 51.95 o 6 0 0 1237.08 1292.59 51.19 o -7 1 0 151.44 164.09 31.56 o -6 1 0 88.24 97.45 19.02 o -5 1 0 80.97 68.84 17.10 o -4 1 0 186.58 210.29 19.60 o -3 1 0 1817.35 1980.67 24.23 o -2 1 0 7.73 25.37 5.26 o -1 1 0 869.45 815.46 17.77 o 0 1 0 125.31 122.27 9.39 o 1 1 0 205.65 176.90 7.88 o 2 1 0 1894.50 2053.69 24.14 o 3 1 0 1681.12 1664.40 28.16 o 4 1 0 8.65 1.59 10.93 o 5 1 0 120.74 117.05 20.62 o 6 1 0 1.68 -3.33 15.27 o -7 2 0 7.07 12.73 15.66 o -6 2 0 107.70 135.52 23.79 o -5 2 0 119.15 128.36 19.65 o -4 2 0 188.21 186.19 12.32 o -3 2 0 477.22 520.25 15.39 o -2 2 0 4030.41 4440.52 45.64 o -1 2 0 292.05 271.53 12.49 o 0 2 0 3.79 7.79 4.93 o 1 2 0 18.93 36.25 5.14 o 2 2 0 14.99 20.73 4.70 o 3 2 0 285.13 273.44 20.41 o 4 2 0 4.33 -1.73 11.73 o 5 2 0 30.90 17.93 15.32 o 6 2 0 87.84 120.95 24.66 o -7 3 0 132.70 137.61 22.93 o -6 3 0 445.67 377.44 51.03 o -5 3 0 1984.38 1987.79 53.15 o -4 3 0 1577.69 1477.16 33.82 o -3 3 0 117.58 114.86 9.70 o -2 3 0 961.25 821.08 22.72 o -1 3 0 1277.81 1134.43 19.94 o 0 3 0 4572.08 4446.60 56.32 o 1 3 0 3434.30 3431.88 28.96 o 2 3 0 1567.41 1506.87 20.53 o 3 3 0 876.72 872.97 20.58 o 4 3 0 742.12 731.36 20.81 o 5 3 0 1609.20 1499.96 45.87 o 6 3 0 979.90 908.59 41.05 o -7 4 0 385.33 477.14 49.82 o -6 4 0 155.48 146.35 23.17 o -5 4 0 11.80 11.64 12.50 o -4 4 0 72.80 92.82 11.11 o -3 4 0 3220.14 3542.89 48.37 o -2 4 0 3987.15 4336.41 51.98 o -1 4 0 36.33 37.62 6.67 o 0 4 0 2213.50 2558.52 33.68 o 1 4 0 488.45 640.08 15.01 o 2 4 0 1296.14 1222.00 20.60 o 3 4 0 790.45 801.39 21.83 o 4 4 0 28.64 18.31 10.88 o 5 4 0 69.40 74.37 18.62 o -6 5 0 17.43 43.17 22.15 o -5 5 0 5.99 -2.34 15.85 o -4 5 0 56.63 68.60 12.51 o -3 5 0 55.91 65.98 11.26 o -2 5 0 112.44 123.51 8.15 o -1 5 0 551.12 566.16 15.98 o 0 5 0 73.60 100.01 9.55 o 1 5 0 198.33 251.54 12.32 o 2 5 0 681.84 664.73 18.65 o 3 5 0 874.82 857.35 27.46 o 4 5 0 19.50 13.46 12.03 o 5 5 0 9.47 -8.44 14.43 o -6 6 0 522.87 584.94 49.42 o -5 6 0 246.95 260.70 31.25 o -4 6 0 204.62 230.44 19.53 o -3 6 0 1583.84 1467.81 36.37 o -2 6 0 3820.20 3837.60 49.92 o -1 6 0 1684.92 1759.40 35.42 o 0 6 0 2471.87 2613.74 37.99 o 1 6 0 1643.00 1734.42 28.69 o 2 6 0 474.85 504.93 19.30 o 3 6 0 1310.07 1333.98 52.16 o 4 6 0 770.77 725.15 64.59 o 5 6 0 246.69 261.26 28.55 o -6 7 0 793.34 775.04 53.63 o -5 7 0 107.90 169.68 24.13 o -4 7 0 121.81 140.87 17.56 o -3 7 0 3443.75 3408.72 76.16 o -2 7 0 2769.11 2833.48 42.84 o -1 7 0 643.11 587.84 22.04 o 0 7 0 1766.35 1744.45 36.38 o 1 7 0 869.25 832.72 25.37 o 2 7 0 583.17 562.00 25.73 o 3 7 0 945.44 906.34 52.26 o 4 7 0 477.04 394.35 64.64 o -6 8 0 14.43 11.41 30.19 o -5 8 0 2.09 -0.43 17.03 o -4 8 0 3.10 16.52 14.31 o -3 8 0 179.96 189.35 24.32 o -2 8 0 1526.87 1452.56 38.52 o -1 8 0 50.92 55.18 14.48 o 0 8 0 343.22 337.90 24.85 o 1 8 0 15.32 16.63 11.02 o 2 8 0 178.04 153.75 22.04 o 3 8 0 156.48 131.80 27.83 o -5 9 0 31.33 40.56 23.37 o -4 9 0 17.03 36.41 21.17 o -3 9 0 146.33 163.08 25.38 o -2 9 0 202.38 202.04 22.05 o -1 9 0 200.05 216.70 22.96 o 0 9 0 227.88 251.07 24.62 o 1 9 0 146.88 155.35 19.60 o 2 9 0 99.76 162.76 58.80 o 3 9 0 492.43 488.63 55.84 o -4 10 0 953.87 943.29 59.74 o -3 10 0 524.97 389.77 60.99 o -2 10 0 311.57 310.14 35.54 o -1 10 0 318.64 359.23 33.11 o 0 10 0 509.79 540.97 52.69 o 1 10 0 344.24 319.90 34.46 o 2 10 0 401.32 457.75 80.65 o -3 11 0 42.08 20.36 23.37 o -2 11 0 222.16 252.13 39.84 o -1 11 0 59.89 54.49 21.01 o 0 11 0 7.65 6.50 19.60 o 0 -11 1 39.54 48.39 21.38 o 1 -11 1 217.75 165.98 30.13 o 2 -11 1 2.37 1.90 16.60 o 3 -11 1 1.73 -12.77 17.97 o -2 -10 1 1.46 -22.46 27.11 o -1 -10 1 9.41 16.10 18.76 o 0 -10 1 124.15 141.92 26.91 o 1 -10 1 68.18 60.32 24.41 o 2 -10 1 24.46 24.49 15.67 o 3 -10 1 26.65 30.57 21.69 o 4 -10 1 73.84 64.51 25.18 o -3 -9 1 541.25 438.29 145.59 o -2 -9 1 476.38 368.27 115.31 o -1 -9 1 189.13 173.92 30.29 o 0 -9 1 540.82 481.10 34.94 o 1 -9 1 288.10 338.82 37.94 o 2 -9 1 289.93 236.76 21.31 o 3 -9 1 593.16 621.78 40.22 o 4 -9 1 331.79 283.91 36.93 o 5 -9 1 38.27 51.53 24.19 o -4 -8 1 177.41 174.57 38.76 o -3 -8 1 149.89 173.23 37.72 o -2 -8 1 3.86 20.08 24.36 o -1 -8 1 1.60 4.77 10.46 o 0 -8 1 78.13 85.80 16.47 o 1 -8 1 459.85 463.75 32.25 o 2 -8 1 334.35 343.50 20.89 o 3 -8 1 20.97 2.19 12.37 o 4 -8 1 21.31 28.56 15.14 o 5 -8 1 44.20 26.32 17.25 o 6 -8 1 241.47 319.97 61.26 o -4 -7 1 13.73 10.99 17.32 o -3 -7 1 17.42 6.69 14.09 o -2 -7 1 2.14 4.21 11.71 o -1 -7 1 2.10 6.10 9.12 o 0 -7 1 14.36 10.45 10.14 o 1 -7 1 37.36 31.29 11.79 o 2 -7 1 5.62 16.81 9.25 o 3 -7 1 128.64 132.00 26.71 o 4 -7 1 96.24 94.54 18.48 o 5 -7 1 109.59 100.73 20.56 o 6 -7 1 282.70 376.31 63.80 o -5 -6 1 218.23 229.31 30.18 o -4 -6 1 460.55 402.31 31.88 o -3 -6 1 2118.58 2134.47 43.88 o -2 -6 1 2735.04 2679.69 37.68 o -1 -6 1 388.27 372.19 16.02 o 0 -6 1 225.77 225.81 13.77 o 1 -6 1 1280.76 1199.78 40.71 o 2 -6 1 2290.72 2345.22 59.39 o 3 -6 1 643.83 605.41 29.04 o 4 -6 1 210.90 227.41 19.27 o 5 -6 1 489.17 500.04 55.04 o 6 -6 1 92.30 101.06 26.90 o -5 -5 1 493.26 524.11 34.05 o -4 -5 1 773.52 803.84 28.52 o -3 -5 1 1014.47 1059.25 40.84 o -2 -5 1 875.69 882.80 19.15 o -1 -5 1 1286.81 1354.14 22.87 o 0 -5 1 1533.76 1636.66 26.51 o 1 -5 1 1616.33 1652.41 31.11 o 2 -5 1 810.36 856.90 23.80 o 3 -5 1 54.56 46.05 10.27 o 4 -5 1 652.59 626.12 25.37 o 5 -5 1 217.90 211.44 23.29 o 6 -5 1 1.56 -10.60 16.70 o -6 -4 1 24.23 24.22 19.25 o -5 -4 1 205.10 152.05 21.75 o -4 -4 1 391.48 395.36 28.00 o -3 -4 1 148.46 132.51 13.83 o -2 -4 1 414.30 457.57 13.22 o -1 -4 1 32.97 42.35 5.92 o 0 -4 1 300.54 319.15 12.63 o 1 -4 1 1010.63 986.85 18.37 o 2 -4 1 60.58 89.88 9.79 o 3 -4 1 61.39 85.94 9.37 o 4 -4 1 641.83 651.09 21.16 o 5 -4 1 96.81 85.77 16.87 o 6 -4 1 1.33 0.01 13.90 o 7 -4 1 55.29 55.91 21.38 o -6 -3 1 9.83 16.67 16.18 o -5 -3 1 45.89 67.09 16.94 o -4 -3 1 41.45 47.92 11.36 o -3 -3 1 282.80 284.97 16.43 o -2 -3 1 1253.39 1167.06 17.50 o -1 -3 1 10.94 3.67 3.89 o 0 -3 1 1197.11 1134.24 25.92 o 1 -3 1 1403.07 1371.14 19.13 o 2 -3 1 41.36 61.60 8.12 o 3 -3 1 1273.03 1356.97 32.18 o 4 -3 1 1232.20 1241.79 27.49 o 5 -3 1 61.58 67.12 19.26 o 6 -3 1 13.50 15.75 15.04 o 7 -3 1 51.29 70.79 19.39 o -6 -2 1 1254.64 1213.97 51.46 o -5 -2 1 1921.73 1983.49 57.83 o -4 -2 1 284.57 275.99 28.52 o -3 -2 1 185.71 169.89 13.56 o -2 -2 1 273.35 245.75 10.83 o -1 -2 1 867.93 821.77 12.16 o 0 -2 1 7664.71 7238.34 84.45 o 1 -2 1 2453.37 2361.77 41.32 o 2 -2 1 7.84 17.88 6.48 o 3 -2 1 142.19 125.72 9.65 o 4 -2 1 1565.48 1573.35 26.69 o 5 -2 1 369.76 348.00 26.42 o 6 -2 1 5.85 9.14 13.12 o 7 -2 1 84.65 80.03 20.65 o -6 -1 1 3.64 3.62 14.69 o -5 -1 1 22.49 34.71 15.42 o -4 -1 1 15.98 13.86 11.98 o -3 -1 1 2.09 8.75 4.01 o -2 -1 1 223.37 208.69 10.75 o -1 -1 1 2.09 13.05 3.53 o 0 -1 1 412.70 427.19 9.99 o 1 -1 1 92.06 100.83 12.20 o 2 -1 1 55.05 63.79 6.97 o 3 -1 1 140.81 138.84 9.56 o 4 -1 1 193.34 224.76 11.28 o 5 -1 1 10.83 16.83 11.44 o 6 -1 1 286.29 331.81 48.16 o 7 -1 1 200.44 278.06 45.36 o -6 0 1 63.26 39.70 18.08 o -5 0 1 345.77 346.94 27.80 o -4 0 1 446.08 471.99 26.47 o -3 0 1 227.36 196.26 16.35 o -2 0 1 1120.95 1119.16 13.02 o -1 0 1 102.05 115.49 12.29 o 1 0 1 1330.16 1217.65 40.94 o 2 0 1 31.53 30.35 5.36 o 3 0 1 1115.44 1049.58 19.24 o 4 0 1 466.25 472.83 22.75 o 5 0 1 271.40 262.75 25.69 o 6 0 1 232.31 278.15 47.65 o -7 1 1 301.50 368.10 37.27 o -6 1 1 1108.19 1077.16 46.32 o -5 1 1 3541.68 3465.01 87.95 o -4 1 1 3056.56 2923.26 58.14 o -3 1 1 2373.44 2328.20 28.48 o -2 1 1 4286.07 4305.77 32.45 o -1 1 1 6596.04 6408.58 138.66 o 0 1 1 6223.88 5865.14 43.91 o 1 1 1 3500.95 3527.74 35.05 o 2 1 1 5478.54 5287.00 46.07 o 3 1 1 344.91 345.93 15.94 o 4 1 1 2.43 3.58 11.31 o 5 1 1 704.57 689.13 35.15 o 6 1 1 569.91 555.12 39.57 o -7 2 1 38.08 44.59 18.15 o -6 2 1 1.17 16.91 15.89 o -5 2 1 78.22 115.27 23.55 o -4 2 1 3.56 2.87 10.35 o -3 2 1 1596.35 1742.39 29.49 o -2 2 1 2923.55 3248.33 33.35 o -1 2 1 182.89 201.61 10.18 o 0 2 1 2015.65 1939.23 23.38 o 1 2 1 1205.90 1195.70 16.29 o 2 2 1 2499.43 2403.88 25.85 o 3 2 1 13.93 17.04 5.63 o 4 2 1 37.55 25.52 13.75 o 5 2 1 121.29 206.89 25.45 o 6 2 1 2.97 6.24 15.33 o -7 3 1 174.72 196.79 59.23 o -6 3 1 75.59 95.60 21.34 o -5 3 1 11.45 10.22 12.20 o -4 3 1 28.33 36.33 8.46 o -3 3 1 575.80 667.04 17.91 o -2 3 1 790.98 727.91 19.58 o -1 3 1 485.31 490.00 13.78 o 0 3 1 738.55 629.47 14.72 o 1 3 1 1826.73 1830.30 22.93 o 2 3 1 480.76 432.64 12.23 o 3 3 1 3.27 2.45 6.18 o 4 3 1 262.81 260.52 43.92 o 5 3 1 128.40 138.86 20.83 o 6 3 1 5.52 -1.41 15.68 o -7 4 1 569.14 593.54 53.72 o -6 4 1 389.02 427.25 33.84 o -5 4 1 652.28 633.59 31.95 o -4 4 1 358.18 374.92 17.42 o -3 4 1 1752.18 1747.32 44.40 o -2 4 1 3923.99 3839.12 57.71 o -1 4 1 2.46 6.64 5.19 o 0 4 1 806.13 785.90 18.22 o 1 4 1 4542.58 4616.87 42.06 o 2 4 1 1380.04 1330.84 22.11 o 3 4 1 254.55 229.36 14.82 o 4 4 1 329.12 308.53 18.28 o 5 4 1 176.33 220.70 25.10 o -6 5 1 209.89 338.47 41.58 o -5 5 1 62.01 63.77 21.39 o -4 5 1 121.48 132.34 15.13 o -3 5 1 172.64 216.08 16.52 o -2 5 1 784.33 785.23 17.32 o -1 5 1 122.38 114.45 9.93 o 0 5 1 52.07 65.39 8.94 o 1 5 1 3.05 9.81 6.21 o 2 5 1 19.77 15.56 7.89 o 3 5 1 133.58 149.59 14.19 o 4 5 1 533.89 508.39 36.31 o 5 5 1 76.03 77.65 20.72 o -6 6 1 1.20 13.18 19.75 o -5 6 1 5.49 -5.26 21.68 o -4 6 1 0.94 -5.11 9.26 o -3 6 1 139.03 149.96 15.78 o -2 6 1 506.30 498.12 18.68 o -1 6 1 9.48 13.56 8.28 o 0 6 1 132.66 157.46 12.92 o 1 6 1 47.83 49.92 8.20 o 2 6 1 176.73 173.61 15.45 o 3 6 1 6.98 20.65 13.05 o 4 6 1 305.18 285.43 26.00 o 5 6 1 30.26 19.56 18.31 o -6 7 1 416.12 558.96 50.76 o -5 7 1 652.14 587.07 66.16 o -4 7 1 1018.15 1025.90 43.96 o -3 7 1 1258.46 1111.46 34.94 o -2 7 1 1950.26 1921.60 51.53 o -1 7 1 954.71 893.00 32.59 o 0 7 1 778.45 818.34 24.72 o 1 7 1 649.49 655.43 23.74 o 2 7 1 540.17 520.65 43.03 o 3 7 1 543.98 485.30 31.50 o 4 7 1 118.94 129.83 22.75 o -5 8 1 967.24 1128.73 59.87 o -4 8 1 735.96 755.43 32.91 o -3 8 1 289.75 288.64 23.32 o -2 8 1 285.83 297.47 19.84 o -1 8 1 1660.02 1700.55 39.41 o 0 8 1 1233.74 1184.52 33.76 o 1 8 1 10.67 8.92 10.69 o 2 8 1 47.22 59.91 18.13 o 3 8 1 160.22 111.50 26.31 o -5 9 1 0.67 4.42 20.25 o -4 9 1 5.94 11.95 15.88 o -3 9 1 81.85 79.72 24.73 o -2 9 1 44.18 28.74 13.92 o -1 9 1 15.46 17.88 13.22 o 0 9 1 43.51 46.20 16.04 o 1 9 1 79.04 101.34 17.91 o 2 9 1 255.91 240.30 36.10 o 3 9 1 36.79 18.94 29.68 o -4 10 1 159.59 164.89 40.63 o -3 10 1 57.07 78.21 38.09 o -2 10 1 582.69 552.18 42.45 o -1 10 1 476.88 366.70 110.05 o 0 10 1 55.73 66.38 22.59 o 1 10 1 286.12 273.29 33.59 o 2 10 1 347.21 332.19 49.50 o -3 11 1 73.33 38.10 37.34 o -2 11 1 405.60 337.50 63.15 o -1 11 1 136.28 153.53 46.57 o 0 11 1 113.01 84.48 25.45 o 0 -11 2 0.98 3.61 18.48 o 1 -11 2 5.52 5.65 16.79 o 2 -11 2 5.49 24.00 23.16 o 3 -11 2 32.56 18.86 30.41 o -2 -10 2 55.20 51.69 28.89 o -1 -10 2 117.82 158.15 38.25 o 0 -10 2 140.37 160.04 26.00 o 1 -10 2 441.62 445.28 34.57 o 2 -10 2 177.33 160.57 20.95 o 3 -10 2 110.03 58.90 40.63 o 4 -10 2 303.33 292.53 39.40 o -3 -9 2 222.04 292.51 49.28 o -2 -9 2 347.31 330.66 38.35 o -1 -9 2 1.79 -7.17 12.30 o 0 -9 2 41.19 38.66 15.39 o 1 -9 2 500.89 443.10 26.94 o 2 -9 2 339.37 321.30 29.08 o 3 -9 2 82.76 83.03 21.11 o 4 -9 2 9.24 13.42 18.40 o 5 -9 2 35.07 11.19 21.04 o -4 -8 2 63.12 18.72 28.54 o -3 -8 2 66.83 54.36 28.43 o -2 -8 2 3.16 2.60 20.01 o -1 -8 2 189.41 224.81 20.49 o 0 -8 2 345.34 336.09 37.60 o 1 -8 2 12.35 0.59 10.63 o 2 -8 2 13.09 13.48 9.39 o 3 -8 2 59.74 77.53 18.40 o 4 -8 2 49.54 29.83 15.31 o 5 -8 2 6.77 10.10 15.68 o 6 -8 2 92.47 59.59 35.19 o -4 -7 2 215.15 163.57 26.82 o -3 -7 2 315.10 273.92 32.13 o -2 -7 2 56.59 56.38 29.11 o -1 -7 2 150.81 166.02 16.45 o 0 -7 2 47.97 52.32 13.15 o 1 -7 2 806.75 786.77 27.96 o 2 -7 2 1826.13 1861.67 51.14 o 3 -7 2 451.97 475.80 29.64 o 4 -7 2 187.24 228.45 24.82 o 5 -7 2 164.02 177.19 24.84 o 6 -7 2 181.52 192.45 50.20 o -5 -6 2 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