#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:04:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180820 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/51/2015146.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_2015146_Fobs loop_ _publ_author_name 'Zhang, Zun-Ting' 'Cheng, Xin-Li' _publ_section_title ; Hydrogen bonding and \p--\p stacking in hexaaquairon(II) bis(4',7-dimethoxyisoflavone-3'-sulfonate) octahydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m529 _journal_page_last m531 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.552 _cell_angle_gamma 90.000 _cell_length_a 18.8915 _cell_length_b 7.3362 _cell_length_c 18.3572 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file ga1112Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050801b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.81 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 255.49 203.23 6.09 o 3 0 0 54.22 61.29 5.46 o 4 0 0 6202.54 6226.82 56.18 o 5 0 0 10687.28 10923.57 89.64 o 6 0 0 723.85 734.53 24.02 o 7 0 0 68.99 117.43 13.81 o 8 0 0 2297.18 2296.12 49.72 o 9 0 0 14288.45 14223.07 159.53 o 10 0 0 5049.30 4795.90 92.03 o 11 0 0 44.71 27.55 17.54 o 12 0 0 752.63 741.89 48.30 o 13 0 0 236.46 235.17 37.40 o 14 0 0 648.85 571.06 47.73 o 15 0 0 332.88 365.03 53.44 o 16 0 0 384.83 400.15 55.93 o 17 0 0 45.10 21.06 26.72 o 18 0 0 452.55 509.15 67.70 o 19 0 0 438.32 444.09 64.70 o 20 0 0 32.72 49.65 41.71 o 1 1 0 2285.21 2303.02 24.94 o 2 1 0 242.17 269.77 12.28 o 3 1 0 94.83 90.84 5.62 o 4 1 0 356.24 430.46 10.99 o 5 1 0 3392.48 3475.40 41.41 o 6 1 0 225.39 232.38 10.23 o 7 1 0 1609.15 1724.22 27.99 o 8 1 0 0.29 -0.38 5.63 o 9 1 0 683.63 714.13 20.42 o 10 1 0 492.44 448.51 17.65 o 11 1 0 637.77 629.18 21.72 o 12 1 0 92.99 91.67 18.83 o 13 1 0 310.92 367.42 32.01 o 14 1 0 487.92 478.21 31.62 o 15 1 0 629.78 577.81 60.97 o 16 1 0 128.72 97.28 24.65 o 17 1 0 0.20 -16.81 16.81 o 18 1 0 165.63 135.40 28.89 o 19 1 0 1.33 -11.08 22.53 o 0 2 0 21519.97 22372.13 265.82 o 1 2 0 48314.24 50765.16 446.50 o 2 2 0 6505.33 6614.55 52.40 o 3 2 0 2459.12 2415.30 31.44 o 4 2 0 6587.29 6953.48 83.39 o 5 2 0 5019.48 5724.98 46.03 o 6 2 0 573.96 575.72 15.88 o 7 2 0 126.16 89.17 9.42 o 8 2 0 2612.62 2617.52 40.89 o 9 2 0 5332.62 5237.68 61.15 o 10 2 0 3814.28 3763.05 51.85 o 11 2 0 121.12 122.06 14.06 o 12 2 0 205.69 229.80 18.57 o 13 2 0 89.24 82.82 14.10 o 14 2 0 567.71 533.47 24.08 o 15 2 0 594.49 535.38 31.19 o 16 2 0 149.03 104.29 20.19 o 17 2 0 350.28 398.25 83.79 o 18 2 0 45.45 50.18 24.53 o 19 2 0 267.54 268.26 62.96 o 1 3 0 955.98 1018.14 29.68 o 2 3 0 1309.63 1372.15 23.26 o 3 3 0 1225.73 1183.53 21.58 o 4 3 0 5828.47 6236.11 57.41 o 5 3 0 224.78 229.65 11.88 o 6 3 0 445.45 427.16 13.22 o 7 3 0 34.15 32.76 6.85 o 8 3 0 1856.77 1761.60 28.51 o 9 3 0 385.35 362.08 14.64 o 10 3 0 466.33 382.15 17.41 o 11 3 0 83.75 59.12 13.76 o 12 3 0 111.27 109.56 17.85 o 13 3 0 338.27 349.37 28.09 o 14 3 0 119.15 94.48 18.52 o 15 3 0 0.81 -7.41 13.01 o 16 3 0 205.07 193.89 34.17 o 17 3 0 175.40 176.55 27.11 o 18 3 0 116.30 133.42 24.53 o 0 4 0 23386.98 23797.37 186.67 o 1 4 0 554.12 474.77 16.74 o 2 4 0 5219.90 5593.94 58.52 o 3 4 0 258.96 260.69 18.97 o 4 4 0 319.45 310.45 19.54 o 5 4 0 1274.46 1317.16 27.35 o 6 4 0 300.38 235.76 25.55 o 7 4 0 1606.50 1540.55 58.91 o 8 4 0 2025.66 2036.48 38.79 o 9 4 0 1727.95 1731.99 37.12 o 10 4 0 1381.28 1414.91 34.88 o 11 4 0 477.55 453.91 28.05 o 12 4 0 1.49 -4.65 11.73 o 13 4 0 23.20 9.22 18.21 o 14 4 0 201.41 151.83 29.07 o 15 4 0 245.26 208.83 25.70 o 16 4 0 164.56 166.34 25.25 o 17 4 0 182.16 232.70 39.02 o 1 5 0 128.10 129.46 11.88 o 2 5 0 486.41 484.29 18.34 o 3 5 0 302.55 304.10 22.66 o 4 5 0 0.81 0.49 9.72 o 5 5 0 0.35 -9.41 9.41 o 6 5 0 439.35 439.26 23.57 o 7 5 0 7.84 -6.65 9.31 o 8 5 0 48.95 23.03 10.81 o 9 5 0 9.95 20.93 11.31 o 10 5 0 49.17 41.35 13.05 o 11 5 0 224.59 228.22 25.01 o 12 5 0 15.42 -16.20 16.20 o 13 5 0 22.44 17.06 19.00 o 14 5 0 261.82 246.07 61.97 o 15 5 0 45.20 51.59 25.10 o 16 5 0 61.45 49.12 23.87 o 0 6 0 56.22 29.05 18.19 o 1 6 0 1510.31 1440.32 31.63 o 2 6 0 347.97 376.01 24.81 o 3 6 0 20.03 4.96 12.32 o 4 6 0 109.24 95.53 34.64 o 5 6 0 186.78 202.05 28.68 o 6 6 0 284.43 258.75 31.73 o 7 6 0 553.97 595.55 31.22 o 8 6 0 324.50 384.71 29.98 o 9 6 0 42.15 27.46 14.71 o 10 6 0 13.03 5.61 14.29 o 11 6 0 55.65 73.99 20.71 o 12 6 0 223.03 239.01 51.02 o 13 6 0 3.68 -19.19 19.80 o 14 6 0 2.38 2.00 22.08 o 1 7 0 10.08 -10.67 15.43 o 2 7 0 0.08 -9.60 12.23 o 3 7 0 1.43 -2.14 13.66 o 4 7 0 248.82 277.66 31.49 o 5 7 0 74.88 57.80 22.92 o 6 7 0 2.07 -16.03 19.04 o 7 7 0 0.07 -14.72 14.72 o 8 7 0 80.16 65.98 20.37 o 9 7 0 11.85 8.18 16.78 o 10 7 0 35.21 9.62 17.09 o 11 7 0 57.01 32.18 19.38 o 12 7 0 50.05 53.03 39.17 o 0 8 0 44.57 20.13 27.86 o 1 8 0 36.93 21.22 20.58 o 2 8 0 602.37 630.53 45.39 o 3 8 0 318.62 396.19 40.66 o 4 8 0 13.65 7.31 33.02 o 5 8 0 37.28 10.95 31.13 o 6 8 0 11.60 20.03 31.44 o 7 8 0 737.52 946.08 81.97 o 8 8 0 237.17 373.33 65.11 o -20 1 1 161.37 187.97 34.91 o -19 1 1 4.12 -25.39 33.88 o -18 1 1 193.47 224.57 34.22 o -17 1 1 1057.10 1059.74 50.82 o -16 1 1 88.93 75.41 29.36 o -15 1 1 1.25 -13.68 13.68 o -14 1 1 1.76 -10.43 12.67 o -13 1 1 186.06 174.92 23.83 o -12 1 1 2222.38 2090.31 46.02 o -11 1 1 1926.71 1974.35 43.03 o -10 1 1 1.51 6.75 7.19 o -9 1 1 13.58 19.02 7.40 o -8 1 1 1097.51 1018.35 22.27 o -7 1 1 971.56 806.54 19.85 o -6 1 1 4413.29 4601.69 44.96 o -5 1 1 515.76 547.67 21.73 o -4 1 1 1020.32 973.26 15.46 o -3 1 1 21543.21 22093.62 125.10 o -2 1 1 6650.91 6788.17 45.59 o -1 1 1 1277.08 1196.58 16.04 o 0 1 1 409.11 475.30 10.15 o 1 1 1 821.96 848.52 13.02 o 2 1 1 7851.29 8424.51 52.64 o 3 1 1 7249.78 7751.15 56.81 o 4 1 1 462.73 440.81 10.94 o 5 1 1 4060.60 3989.13 35.85 o 6 1 1 9648.41 9942.89 101.51 o 7 1 1 7090.20 7203.59 60.03 o 8 1 1 115.79 108.96 10.04 o 9 1 1 498.50 447.55 16.75 o 10 1 1 464.97 494.18 18.92 o 11 1 1 1071.94 979.21 26.86 o 12 1 1 831.98 817.92 26.41 o 13 1 1 330.76 353.48 24.11 o 14 1 1 9.08 -6.73 12.37 o 15 1 1 35.98 12.36 17.15 o 16 1 1 1659.87 1670.53 62.22 o 17 1 1 335.97 316.42 38.34 o 18 1 1 22.94 -14.09 19.46 o 19 1 1 30.48 18.31 22.73 o -20 2 1 1.43 -3.28 22.03 o -19 2 1 8.48 -0.94 21.20 o -18 2 1 3.75 15.05 20.91 o -17 2 1 103.31 72.14 23.78 o -16 2 1 5.23 6.68 16.74 o -15 2 1 544.38 501.51 28.96 o -14 2 1 51.33 19.53 12.94 o -13 2 1 516.58 497.35 25.59 o -12 2 1 137.56 133.94 14.75 o -11 2 1 0.21 -6.84 6.84 o -10 2 1 663.95 634.92 21.21 o -9 2 1 42.18 32.75 8.11 o -8 2 1 2218.02 2197.83 33.88 o -7 2 1 1756.97 1913.92 29.50 o -6 2 1 3489.29 3528.59 34.76 o -5 2 1 738.02 677.43 13.23 o -4 2 1 8653.73 8600.76 56.67 o -3 2 1 543.34 591.07 14.22 o -2 2 1 2433.16 2519.98 26.72 o -1 2 1 16311.63 17537.87 215.02 o 0 2 1 1206.73 1226.22 22.54 o 1 2 1 7863.90 8147.88 61.51 o 2 2 1 818.09 762.06 15.94 o 3 2 1 5419.72 5814.62 50.32 o 4 2 1 2386.20 2586.05 31.49 o 5 2 1 7659.90 8027.66 59.48 o 6 2 1 5075.57 5337.93 64.15 o 7 2 1 56.79 45.95 7.19 o 8 2 1 1024.25 1107.64 22.33 o 9 2 1 170.66 164.56 22.61 o 10 2 1 426.23 392.88 17.65 o 11 2 1 485.31 490.17 20.34 o 12 2 1 148.03 120.11 15.11 o 13 2 1 754.25 733.14 26.70 o 14 2 1 256.16 231.06 21.72 o 15 2 1 66.33 50.90 25.84 o 16 2 1 80.61 45.67 18.44 o 17 2 1 22.32 11.89 19.68 o 18 2 1 69.89 61.66 24.27 o 19 2 1 73.17 78.28 30.43 o -19 3 1 62.38 -1.43 21.61 o -18 3 1 99.32 72.61 21.30 o -17 3 1 247.70 265.15 37.62 o -16 3 1 415.40 452.65 35.58 o -15 3 1 0.75 -2.53 13.11 o -14 3 1 122.96 105.06 18.89 o -13 3 1 1320.05 1246.27 40.12 o -12 3 1 715.31 649.68 28.46 o -11 3 1 583.86 601.51 26.47 o -10 3 1 1865.36 1842.92 35.09 o -9 3 1 1773.28 1797.06 32.80 o -8 3 1 127.63 127.59 11.12 o -7 3 1 3175.56 3492.63 38.17 o -6 3 1 24.91 25.71 5.68 o -5 3 1 2025.18 2118.96 25.84 o -4 3 1 6528.37 6803.65 69.25 o -3 3 1 3692.29 3709.02 42.00 o -2 3 1 211.46 206.06 10.37 o -1 3 1 441.82 441.46 13.92 o 0 3 1 589.32 633.20 16.18 o 1 3 1 1526.36 1677.63 32.30 o 2 3 1 868.91 788.83 18.08 o 3 3 1 887.64 891.42 19.50 o 4 3 1 73.90 51.33 7.74 o 5 3 1 67.71 45.52 7.72 o 6 3 1 730.47 747.63 20.57 o 7 3 1 920.29 915.86 20.31 o 8 3 1 903.00 858.94 20.62 o 9 3 1 1.12 -1.33 6.41 o 10 3 1 287.36 303.38 26.48 o 11 3 1 466.57 446.88 21.73 o 12 3 1 1299.87 1229.01 39.69 o 13 3 1 674.09 662.64 33.51 o 14 3 1 111.22 78.88 18.68 o 15 3 1 80.47 58.07 20.09 o 16 3 1 28.67 9.33 16.40 o 17 3 1 750.17 701.17 49.63 o 18 3 1 183.54 173.29 30.35 o -18 4 1 41.09 33.66 21.12 o -17 4 1 58.06 25.60 19.23 o -16 4 1 324.59 375.40 44.21 o -15 4 1 76.48 68.72 19.57 o -14 4 1 3.42 17.59 14.33 o -13 4 1 460.23 577.70 36.45 o -12 4 1 7.81 2.87 13.60 o -11 4 1 529.57 539.61 43.93 o -10 4 1 5.43 7.88 10.88 o -9 4 1 618.14 645.31 22.97 o -8 4 1 7.49 7.77 7.54 o -7 4 1 249.24 247.33 19.76 o -6 4 1 854.56 809.18 22.66 o -5 4 1 76.79 80.95 11.96 o -4 4 1 316.60 311.25 13.92 o -3 4 1 8099.45 8235.45 73.73 o -2 4 1 1706.84 1598.27 28.58 o -1 4 1 65.55 77.28 11.58 o 0 4 1 925.57 911.99 28.82 o 1 4 1 131.75 145.41 14.70 o 2 4 1 120.62 143.38 15.53 o 3 4 1 66.03 54.34 9.07 o 4 4 1 298.04 233.78 13.22 o 5 4 1 1184.79 1254.61 26.69 o 6 4 1 963.59 1019.32 24.75 o 7 4 1 114.03 135.91 14.35 o 8 4 1 292.33 310.91 22.08 o 9 4 1 234.69 286.95 25.23 o 10 4 1 16.47 -1.05 9.22 o 11 4 1 100.99 96.39 28.88 o 12 4 1 108.84 104.88 19.48 o 13 4 1 28.23 19.98 13.90 o 14 4 1 4.35 -13.31 13.31 o 15 4 1 814.15 879.82 65.75 o 16 4 1 23.27 -19.97 19.97 o 17 4 1 17.45 -8.03 22.81 o -16 5 1 3.38 10.95 21.58 o -15 5 1 71.49 71.24 24.73 o -14 5 1 99.84 100.74 27.15 o -13 5 1 15.34 0.66 14.49 o -12 5 1 379.90 387.40 31.34 o -11 5 1 162.11 141.60 20.15 o -10 5 1 3.64 6.61 10.75 o -9 5 1 50.94 30.97 11.42 o -8 5 1 577.91 549.02 22.53 o -7 5 1 40.79 47.22 10.95 o -6 5 1 446.25 423.42 23.85 o -5 5 1 400.05 358.36 29.12 o -4 5 1 2209.20 2143.16 56.33 o -3 5 1 1137.20 1154.66 34.10 o -2 5 1 32.46 17.22 7.82 o -1 5 1 1487.50 1464.60 27.55 o 0 5 1 1049.15 952.12 24.17 o 1 5 1 583.83 586.30 23.09 o 2 5 1 47.92 32.50 9.39 o 3 5 1 858.45 800.97 37.91 o 4 5 1 3473.10 3691.23 63.66 o 5 5 1 2295.72 2353.58 50.66 o 6 5 1 1039.60 972.06 33.21 o 7 5 1 136.66 119.65 17.58 o 8 5 1 42.89 28.22 11.22 o 9 5 1 652.78 747.01 32.31 o 10 5 1 723.94 738.09 45.51 o 11 5 1 232.78 175.24 22.92 o 12 5 1 48.78 25.50 20.29 o 13 5 1 106.84 130.60 30.03 o 14 5 1 238.08 311.41 62.88 o 15 5 1 113.33 109.58 33.18 o -15 6 1 135.29 131.40 47.24 o -14 6 1 153.41 113.16 32.43 o -13 6 1 55.88 63.55 27.37 o -12 6 1 3.41 -11.61 19.29 o -11 6 1 86.59 116.84 28.13 o -10 6 1 28.00 19.89 15.32 o -9 6 1 159.15 189.98 22.83 o -8 6 1 134.71 142.45 25.24 o -7 6 1 357.67 464.56 27.03 o -6 6 1 151.25 129.76 19.94 o -5 6 1 101.43 78.66 17.44 o -4 6 1 1120.20 1026.34 43.31 o -3 6 1 570.27 553.82 29.41 o -2 6 1 193.23 173.41 20.96 o -1 6 1 2936.10 2808.72 51.18 o 0 6 1 664.96 560.26 23.40 o 1 6 1 1494.67 1518.50 37.20 o 2 6 1 293.71 263.00 20.68 o 3 6 1 305.71 304.04 32.47 o 4 6 1 164.74 147.93 37.77 o 5 6 1 455.50 398.34 36.92 o 6 6 1 433.57 406.91 61.42 o 7 6 1 53.62 29.79 19.10 o 8 6 1 111.51 75.36 18.80 o 9 6 1 99.34 69.15 18.55 o 10 6 1 21.93 10.15 15.62 o 11 6 1 121.76 116.96 21.86 o 12 6 1 3.49 -7.76 20.70 o 13 6 1 145.98 215.79 36.45 o 14 6 1 6.26 2.34 22.66 o -12 7 1 3.61 8.56 21.43 o -11 7 1 58.79 51.63 25.67 o -10 7 1 348.93 534.80 38.32 o -9 7 1 152.14 228.97 28.68 o -8 7 1 13.44 13.43 15.19 o -7 7 1 27.76 26.84 16.44 o -6 7 1 113.54 140.96 27.77 o -5 7 1 1211.41 1205.98 43.36 o -4 7 1 49.70 33.41 27.55 o -3 7 1 10.18 -15.02 15.02 o -2 7 1 1051.76 925.68 46.98 o -1 7 1 2.61 4.73 14.74 o 0 7 1 1.09 3.54 15.04 o 1 7 1 297.35 214.45 55.77 o 2 7 1 0.48 -7.32 12.61 o 3 7 1 87.29 71.89 18.15 o 4 7 1 405.57 394.13 49.20 o 5 7 1 434.63 449.15 43.84 o 6 7 1 3.53 0.34 18.05 o 7 7 1 21.08 -0.82 20.34 o 8 7 1 22.52 30.40 19.49 o 9 7 1 124.45 203.72 31.06 o 10 7 1 50.85 79.33 22.23 o 11 7 1 15.02 0.66 21.48 o -8 8 1 27.12 -1.45 32.22 o -7 8 1 131.48 185.78 50.69 o -6 8 1 30.70 0.78 30.87 o -5 8 1 37.65 14.98 22.20 o -4 8 1 1.99 26.14 20.75 o -3 8 1 0.25 9.32 19.06 o -2 8 1 85.84 84.98 28.66 o -1 8 1 73.30 84.14 23.65 o 0 8 1 19.12 25.56 20.96 o 1 8 1 77.48 57.68 23.03 o 2 8 1 0.07 -16.97 16.97 o 3 8 1 41.10 33.77 31.18 o 4 8 1 7.35 23.29 31.13 o 5 8 1 17.27 -30.35 30.35 o 6 8 1 72.79 76.37 38.54 o 7 8 1 40.52 4.70 24.64 o -20 0 2 746.80 743.24 67.34 o -19 0 2 375.23 345.05 57.33 o -18 0 2 43.76 34.45 30.82 o -17 0 2 16.24 20.65 24.49 o -16 0 2 1.01 33.98 27.13 o -15 0 2 1993.72 1985.12 87.15 o -14 0 2 2253.74 2295.13 89.90 o -13 0 2 61.41 63.09 24.49 o -12 0 2 269.23 246.02 36.16 o -11 0 2 115.18 104.12 24.64 o -10 0 2 892.37 822.09 44.87 o -9 0 2 14035.39 15235.70 227.69 o -8 0 2 854.13 821.52 39.48 o -7 0 2 396.50 401.40 26.46 o -6 0 2 10099.89 10588.63 155.94 o -5 0 2 13919.91 13607.91 179.75 o -4 0 2 40757.61 41618.48 455.84 o -3 0 2 16360.88 17772.01 208.75 o -2 0 2 4055.10 3963.13 42.70 o -1 0 2 11451.48 11853.02 149.41 o 0 0 2 30639.05 31895.88 257.74 o 1 0 2 294.43 334.82 10.42 o 2 0 2 1828.30 1814.39 18.81 o 3 0 2 430.79 426.93 9.99 o 4 0 2 22352.13 22641.91 159.56 o 5 0 2 10872.92 10319.60 123.78 o 6 0 2 1546.82 1414.05 27.79 o 7 0 2 2285.35 2259.28 38.13 o 8 0 2 4785.08 4913.44 68.21 o 9 0 2 5048.78 5069.91 207.77 o 10 0 2 946.46 918.33 37.08 o 11 0 2 25.85 12.38 15.38 o 12 0 2 1164.16 1110.95 48.61 o 13 0 2 2032.28 2045.10 64.16 o 14 0 2 616.51 600.02 70.06 o 15 0 2 2988.44 2983.44 113.87 o 16 0 2 9.17 10.48 25.42 o 17 0 2 21.84 -22.83 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