#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/81/2228103.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228103_Fobs loop_ _publ_author_name 'Yang, Ming-Xing' 'Lin, Shen' 'Shen, Hui-Ying' 'Chen, Li-Juan' _publ_section_title ; Di-\m-sulfato-bis[diaqua(1H-imidazo[4,5-f][1,10]phenanthroline)iron(II)] dihydrate ; _journal_coeditor_code XU5012 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1129 _journal_page_last m1130 _journal_volume 66 _journal_year 2010 _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 98.892 _cell_angle_gamma 90.000 _cell_length_a 10.2879 _cell_length_b 9.0738 _cell_length_c 17.0089 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file xu5012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.71 _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 0 201.44 199.71 9.68 o 3 0 0 399.46 414.47 14.82 o 4 0 0 1139.36 1258.31 23.13 o 5 0 0 9771.35 10072.23 109.13 o 6 0 0 942.43 1138.69 30.90 o 7 0 0 270.53 218.77 24.59 o 8 0 0 1828.27 1740.39 72.02 o 9 0 0 1042.77 1045.92 42.94 o 10 0 0 865.76 790.49 31.17 o 11 0 0 1236.48 1122.68 38.58 o 12 0 0 281.17 321.42 58.50 o 13 0 0 837.66 888.55 41.23 o 1 1 0 10843.86 10781.04 79.72 o 2 1 0 1044.37 905.68 11.59 o 3 1 0 1838.76 1682.99 16.88 o 4 1 0 2199.05 1884.11 19.61 o 5 1 0 377.03 330.98 16.22 o 6 1 0 1092.57 990.40 21.24 o 7 1 0 2114.69 2048.06 30.47 o 8 1 0 31.11 24.40 9.65 o 9 1 0 737.53 742.78 24.57 o 10 1 0 1134.35 1109.00 28.76 o 11 1 0 52.77 36.90 10.89 o 12 1 0 290.95 277.36 30.65 o 13 1 0 49.75 31.97 10.14 o 0 2 0 205.11 187.22 12.13 o 1 2 0 39.25 48.96 5.51 o 2 2 0 128.18 116.61 8.69 o 3 2 0 11.76 13.70 5.17 o 4 2 0 437.38 442.10 14.20 o 5 2 0 1984.50 1895.69 28.63 o 6 2 0 1635.19 1653.81 27.08 o 7 2 0 1283.23 1234.84 28.88 o 8 2 0 328.57 336.80 27.49 o 9 2 0 109.50 138.62 15.34 o 10 2 0 65.90 52.99 10.56 o 11 2 0 479.20 462.72 23.73 o 12 2 0 59.22 33.62 8.66 o 13 2 0 33.71 32.97 24.47 o 1 3 0 99.98 109.92 6.88 o 2 3 0 7865.30 7708.30 37.89 o 3 3 0 6137.28 6523.79 92.53 o 4 3 0 218.73 206.67 11.76 o 5 3 0 299.20 258.75 12.58 o 6 3 0 2555.16 2581.37 55.64 o 7 3 0 3464.45 3358.82 41.16 o 8 3 0 301.25 299.31 18.78 o 9 3 0 224.85 208.83 22.45 o 10 3 0 129.71 115.34 16.13 o 11 3 0 51.35 49.38 10.92 o 12 3 0 128.18 113.99 20.87 o 0 4 0 1284.15 1488.78 33.33 o 1 4 0 935.49 1040.17 19.64 o 2 4 0 100.88 134.64 9.49 o 3 4 0 52.24 46.46 9.67 o 4 4 0 1928.45 2054.16 41.73 o 5 4 0 680.57 644.12 21.77 o 6 4 0 47.26 28.49 8.22 o 7 4 0 206.18 190.78 16.29 o 8 4 0 0.42 9.77 6.13 o 9 4 0 37.10 28.52 12.83 o 10 4 0 7.07 3.80 7.00 o 11 4 0 11.26 14.64 10.80 o 12 4 0 0.43 16.94 16.82 o 1 5 0 465.45 424.01 13.00 o 2 5 0 1148.97 1089.75 28.42 o 3 5 0 85.78 92.05 9.13 o 4 5 0 3085.43 3082.91 75.15 o 5 5 0 1088.93 1069.28 25.33 o 6 5 0 212.04 235.82 18.57 o 7 5 0 471.46 489.98 18.77 o 8 5 0 6.02 3.84 6.99 o 9 5 0 61.78 49.96 12.93 o 10 5 0 108.40 105.56 34.29 o 11 5 0 27.86 -1.51 17.51 o 0 6 0 3503.12 3566.79 54.23 o 1 6 0 654.13 631.95 15.12 o 2 6 0 3577.40 3659.16 53.63 o 3 6 0 3156.47 3012.21 32.60 o 4 6 0 840.34 832.98 28.29 o 5 6 0 415.33 409.70 19.75 o 6 6 0 183.07 160.65 16.43 o 7 6 0 1054.26 999.78 30.18 o 8 6 0 68.43 55.05 18.29 o 9 6 0 143.52 128.36 22.97 o 10 6 0 137.34 122.71 22.84 o 11 6 0 485.46 521.44 38.34 o 1 7 0 348.75 371.79 14.33 o 2 7 0 301.70 320.44 16.15 o 3 7 0 562.27 515.64 17.03 o 4 7 0 554.69 578.01 22.68 o 5 7 0 4.71 0.99 5.33 o 6 7 0 1205.93 1204.93 44.12 o 7 7 0 2801.85 3012.03 174.15 o 8 7 0 575.08 616.21 28.36 o 9 7 0 49.10 60.03 24.07 o 10 7 0 3.84 7.88 17.32 o 0 8 0 4517.17 4452.94 52.26 o 1 8 0 1834.54 1870.67 29.56 o 2 8 0 316.23 298.25 15.93 o 3 8 0 472.04 543.08 20.12 o 4 8 0 765.59 680.79 25.22 o 5 8 0 1283.31 1216.26 31.14 o 6 8 0 233.36 256.87 21.39 o 7 8 0 84.38 51.33 12.85 o 8 8 0 351.31 398.09 42.44 o 9 8 0 0.75 -0.70 20.58 o 1 9 0 1031.98 1021.24 24.88 o 2 9 0 213.88 201.32 13.73 o 3 9 0 19.91 27.64 6.53 o 4 9 0 561.88 534.37 39.84 o 5 9 0 278.43 300.75 25.28 o 6 9 0 32.47 23.97 10.73 o 7 9 0 170.97 189.38 22.25 o 8 9 0 7.49 27.67 17.67 o 0 10 0 1358.97 1457.95 38.33 o 1 10 0 505.36 500.95 29.28 o 2 10 0 206.06 171.18 17.40 o 3 10 0 112.77 96.82 13.85 o 4 10 0 22.64 16.96 6.52 o 5 10 0 200.55 175.24 20.85 o 6 10 0 97.52 60.59 14.95 o 1 11 0 128.98 149.18 14.44 o 2 11 0 43.10 34.56 9.29 o 3 11 0 109.10 108.42 13.49 o 4 11 0 61.88 74.75 17.04 o -13 1 1 0.54 10.94 9.42 o -12 1 1 0.21 2.58 8.80 o -11 1 1 58.06 34.98 11.26 o -10 1 1 316.11 299.43 16.52 o -9 1 1 1.95 10.75 8.37 o -8 1 1 212.55 228.63 13.88 o -7 1 1 87.04 103.75 10.35 o -6 1 1 3427.09 3629.16 60.30 o -5 1 1 68.57 138.84 11.74 o -4 1 1 772.60 891.22 21.85 o -3 1 1 424.18 464.20 15.12 o -2 1 1 493.79 449.33 9.58 o -1 1 1 22341.90 21905.91 114.29 o 0 1 1 1062.64 1072.33 6.40 o 1 1 1 3898.13 3836.38 28.14 o 2 1 1 2078.37 1990.94 31.94 o 3 1 1 957.65 926.63 18.14 o 4 1 1 581.46 505.74 15.69 o 5 1 1 12.32 29.88 6.99 o 6 1 1 834.14 876.67 18.92 o 7 1 1 124.02 137.61 12.28 o 8 1 1 1807.39 1746.96 39.37 o 9 1 1 1279.22 1165.68 41.53 o 10 1 1 2.41 9.51 7.37 o 11 1 1 180.61 184.00 16.36 o 12 1 1 447.48 442.97 22.08 o 13 1 1 220.70 253.73 18.96 o -13 2 1 2.07 4.35 8.99 o -12 2 1 2.82 13.35 11.05 o -11 2 1 142.04 154.44 17.99 o -10 2 1 708.83 685.16 27.12 o -9 2 1 2072.35 2096.64 40.57 o -8 2 1 20.67 19.90 7.43 o -7 2 1 1005.60 924.40 20.31 o -6 2 1 226.03 207.10 11.36 o -5 2 1 4030.83 3952.30 54.59 o -4 2 1 2992.69 2840.85 30.47 o -3 2 1 192.93 183.43 7.90 o -2 2 1 2598.12 2436.32 40.43 o -1 2 1 18918.50 17938.04 70.50 o 0 2 1 105.64 110.06 6.27 o 1 2 1 203.76 222.78 12.09 o 2 2 1 1565.89 1501.07 30.08 o 3 2 1 4753.69 4541.01 31.71 o 4 2 1 6485.48 6046.56 79.93 o 5 2 1 643.15 658.87 16.75 o 6 2 1 216.15 187.64 17.97 o 7 2 1 520.96 533.72 21.85 o 8 2 1 75.75 65.96 10.61 o 9 2 1 1444.19 1442.43 33.01 o 10 2 1 657.67 615.51 35.96 o 11 2 1 247.94 253.23 20.98 o 12 2 1 337.09 319.18 25.22 o -12 3 1 9.91 28.14 14.63 o -11 3 1 517.68 563.20 25.93 o -10 3 1 606.20 660.10 31.10 o -9 3 1 1575.24 1549.30 35.69 o -8 3 1 1877.99 1750.43 33.11 o -7 3 1 65.88 51.77 11.93 o -6 3 1 4264.48 4264.55 67.82 o -5 3 1 6272.05 6403.30 63.73 o -4 3 1 46.74 36.63 7.37 o -3 3 1 183.52 134.20 11.94 o -2 3 1 383.84 431.09 13.25 o -1 3 1 9005.42 9045.78 64.84 o 0 3 1 2825.80 2614.68 19.17 o 1 3 1 500.91 472.57 9.12 o 2 3 1 5129.43 5056.96 73.50 o 3 3 1 7486.73 7621.68 107.36 o 4 3 1 511.31 566.03 25.40 o 5 3 1 3145.67 3165.02 43.30 o 6 3 1 1586.43 1588.11 30.66 o 7 3 1 1601.40 1551.02 28.30 o 8 3 1 845.02 853.95 26.66 o 9 3 1 210.18 205.91 25.11 o 10 3 1 921.95 934.21 28.35 o 11 3 1 736.15 698.79 31.10 o 12 3 1 118.12 114.88 17.70 o -12 4 1 839.34 942.80 80.73 o -11 4 1 0.04 7.12 16.26 o -10 4 1 534.95 522.74 30.36 o -9 4 1 1356.73 1304.91 40.24 o -8 4 1 195.95 185.28 19.06 o -7 4 1 3794.52 3884.23 77.73 o -6 4 1 99.06 82.26 14.70 o -5 4 1 2235.00 2341.15 35.37 o -4 4 1 990.46 750.84 16.65 o -3 4 1 1716.44 1979.75 42.30 o -2 4 1 15157.65 15829.81 185.47 o -1 4 1 4681.27 4729.73 39.52 o 0 4 1 123.38 99.10 8.51 o 1 4 1 6378.58 6493.89 72.66 o 2 4 1 42.18 99.56 7.36 o 3 4 1 850.58 1015.09 23.11 o 4 4 1 4128.28 4211.28 60.25 o 5 4 1 108.94 97.63 13.14 o 6 4 1 10908.33 10964.71 109.03 o 7 4 1 79.65 63.24 10.75 o 8 4 1 2809.56 2757.96 52.93 o 9 4 1 354.95 293.45 28.27 o 10 4 1 125.29 124.59 15.83 o 11 4 1 156.03 148.72 19.09 o 12 4 1 40.66 26.99 17.60 o -12 5 1 192.48 191.84 31.19 o -11 5 1 76.78 140.78 27.08 o -10 5 1 31.20 24.08 18.18 o -9 5 1 592.82 615.36 31.57 o -8 5 1 876.76 874.69 32.79 o -7 5 1 694.00 652.78 24.37 o -6 5 1 37.52 39.70 9.28 o -5 5 1 148.83 158.42 14.54 o -4 5 1 2460.72 2413.12 45.90 o -3 5 1 8364.75 8373.28 82.42 o -2 5 1 2629.05 2630.79 30.07 o -1 5 1 1830.66 1851.26 22.50 o 0 5 1 1293.28 1292.29 17.43 o 1 5 1 28.09 31.56 6.16 o 2 5 1 271.57 215.95 11.76 o 3 5 1 307.45 261.70 10.80 o 4 5 1 275.97 277.38 13.26 o 5 5 1 2833.07 2975.60 39.19 o 6 5 1 1016.07 967.72 26.12 o 7 5 1 294.40 305.15 17.04 o 8 5 1 3.05 2.37 8.43 o 9 5 1 58.02 40.14 14.70 o 10 5 1 523.23 616.58 53.00 o 11 5 1 518.30 629.22 72.91 o -11 6 1 17.56 10.22 17.21 o -10 6 1 0.55 13.72 16.82 o -9 6 1 0.12 17.84 10.06 o -8 6 1 541.95 560.34 57.32 o -7 6 1 1379.38 1403.67 31.13 o -6 6 1 451.19 429.86 15.80 o -5 6 1 0.82 24.26 7.09 o -4 6 1 173.58 162.37 17.74 o -3 6 1 376.30 391.23 16.87 o -2 6 1 80.46 86.35 7.74 o -1 6 1 992.81 905.68 18.33 o 0 6 1 400.34 369.41 12.45 o 1 6 1 976.58 963.08 18.56 o 2 6 1 268.81 263.06 14.32 o 3 6 1 9.64 17.63 7.23 o 4 6 1 13.11 10.43 6.84 o 5 6 1 409.37 400.84 20.92 o 6 6 1 1063.60 1059.33 27.05 o 7 6 1 785.88 796.08 41.03 o 8 6 1 237.14 219.25 22.16 o 9 6 1 111.55 98.99 21.38 o 10 6 1 116.08 86.83 19.15 o 11 6 1 123.89 96.08 26.09 o -10 7 1 94.85 93.00 36.69 o -9 7 1 77.68 69.62 43.07 o -8 7 1 2.51 10.59 12.08 o -7 7 1 249.72 286.80 31.18 o -6 7 1 164.52 159.46 16.40 o -5 7 1 56.76 39.23 12.02 o -4 7 1 582.93 510.26 26.66 o -3 7 1 105.76 103.76 9.56 o -2 7 1 1.30 5.51 5.74 o -1 7 1 146.62 145.93 11.99 o 0 7 1 26.56 32.29 6.55 o 1 7 1 728.74 725.34 17.54 o 2 7 1 483.79 484.68 19.68 o 3 7 1 232.25 219.61 15.43 o 4 7 1 194.19 188.02 17.11 o 5 7 1 85.87 84.25 12.25 o 6 7 1 65.15 49.29 13.18 o 7 7 1 2.16 16.54 9.27 o 8 7 1 5.02 16.72 15.88 o 9 7 1 2.99 18.52 10.86 o 10 7 1 8.57 -3.10 22.87 o -9 8 1 80.47 161.19 27.64 o -8 8 1 15.31 39.66 15.29 o -7 8 1 206.61 200.41 23.71 o -6 8 1 715.73 773.96 31.41 o -5 8 1 68.61 50.75 13.09 o -4 8 1 997.82 965.98 26.38 o -3 8 1 214.88 205.34 13.23 o -2 8 1 107.26 110.12 11.87 o -1 8 1 2.12 1.80 6.86 o 0 8 1 294.10 280.49 12.54 o 1 8 1 2977.38 2970.01 45.34 o 2 8 1 17.87 8.18 4.96 o 3 8 1 74.20 53.67 9.20 o 4 8 1 244.05 257.36 20.26 o 5 8 1 207.63 203.17 17.55 o 6 8 1 534.67 522.63 25.96 o 7 8 1 46.56 43.03 10.67 o 8 8 1 0.17 3.72 11.25 o 9 8 1 33.74 55.80 15.94 o -8 9 1 347.10 385.67 41.59 o -7 9 1 83.87 81.06 14.74 o -6 9 1 97.03 78.51 15.35 o -5 9 1 1.37 13.37 7.05 o -4 9 1 196.38 214.07 17.46 o -3 9 1 554.80 592.44 23.89 o -2 9 1 532.15 509.33 24.01 o -1 9 1 29.88 32.38 8.26 o 0 9 1 119.79 103.17 10.61 o 1 9 1 194.53 185.11 14.13 o 2 9 1 1629.15 1601.31 33.47 o 3 9 1 1297.88 1337.78 29.02 o 4 9 1 29.10 36.51 8.89 o 5 9 1 52.05 46.58 8.64 o 6 9 1 149.01 131.32 16.17 o 7 9 1 11.19 28.14 15.46 o 8 9 1 72.19 75.59 21.96 o -7 10 1 143.54 200.54 23.91 o -6 10 1 9.31 21.95 8.34 o -5 10 1 343.00 318.74 33.83 o -4 10 1 148.03 168.09 15.27 o -3 10 1 3.27 11.30 6.98 o -2 10 1 186.99 244.86 23.78 o -1 10 1 1026.65 1061.64 29.02 o 0 10 1 106.03 113.51 10.61 o 1 10 1 453.82 492.02 24.14 o 2 10 1 201.59 202.62 15.22 o 3 10 1 35.79 35.33 8.67 o 4 10 1 328.76 305.78 23.39 o 5 10 1 13.45 7.49 10.13 o 6 10 1 160.49 178.42 22.73 o -4 11 1 0.13 5.29 9.86 o -3 11 1 33.17 31.24 6.85 o -2 11 1 5.41 12.25 9.18 o -1 11 1 708.22 714.03 38.60 o 0 11 1 291.90 275.80 19.72 o 1 11 1 256.88 217.56 20.42 o 2 11 1 98.30 104.81 13.06 o 3 11 1 106.80 124.52 20.40 o 4 11 1 0.76 3.97 13.61 o -13 0 2 88.29 79.89 21.89 o -12 0 2 176.34 172.41 22.28 o -11 0 2 933.00 1030.76 37.37 o -10 0 2 272.50 293.75 22.80 o -9 0 2 813.58 838.47 29.52 o -8 0 2 325.51 322.75 21.31 o -7 0 2 619.80 569.56 55.92 o -6 0 2 9360.71 9024.97 162.31 o -5 0 2 3080.02 2749.39 69.07 o -4 0 2 70.76 54.90 9.64 o -3 0 2 1315.15 1204.84 19.19 o -2 0 2 52.70 53.94 4.42 o -1 0 2 10613.94 10440.36 76.51 o 1 0 2 22.41 25.93 4.15 o 2 0 2 41907.80 41338.76 128.16 o 4 0 2 2026.42 2118.11 32.05 o 5 0 2 5731.57 5908.76 119.49 o 6 0 2 1710.31 1810.55 51.23 o 7 0 2 926.86 908.71 29.68 o 8 0 2 3081.28 3063.88 121.82 o 9 0 2 711.07 720.59 48.86 o 10 0 2 119.18 95.03 24.52 o 11 0 2 2.47 -8.64 12.30 o 12 0 2 455.84 430.37 29.21 o -13 1 2 2.31 5.93 11.16 o -12 1 2 144.89 114.46 19.81 o -11 1 2 185.29 195.86 16.92 o -10 1 2 1338.42 1450.27 60.69 o -9 1 2 423.33 402.00 15.94 o -8 1 2 1308.58 1279.12 41.87 o -7 1 2 2415.96 2280.49 37.63 o -6 1 2 749.93 757.92 17.74 o -5 1 2 2253.31 2127.19 23.04 o -4 1 2 11.10 4.35 3.55 o -3 1 2 6634.56 6649.63 37.18 o -2 1 2 5511.75 5526.36 43.80 o -1 1 2 18002.21 18581.68 124.61 o 0 1 2 551.29 471.90 6.53 o 1 1 2 384.48 350.73 13.58 o 2 1 2 1100.63 1127.96 14.24 o 3 1 2 1637.93 1504.94 18.82 o 4 1 2 3473.06 3229.88 33.28 o 5 1 2 329.32 370.15 15.95 o 6 1 2 525.84 425.35 17.85 o 7 1 2 1362.45 1306.41 26.49 o 8 1 2 106.00 113.49 14.30 o 9 1 2 1332.96 1403.52 33.01 o 10 1 2 151.54 141.30 17.68 o 11 1 2 935.55 873.55 25.34 o 12 1 2 584.68 636.74 28.66 o -13 2 2 52.80 98.70 24.09 o -12 2 2 44.77 27.99 13.07 o -11 2 2 34.58 25.06 6.67 o -10 2 2 980.77 897.55 33.62 o -9 2 2 1546.82 1425.68 35.09 o -8 2 2 941.42 890.23 27.42 o -7 2 2 64.74 61.18 8.79 o -6 2 2 518.58 473.08 16.38 o -5 2 2 3151.93 3219.71 35.86 o -4 2 2 202.48 256.46 13.06 o -3 2 2 611.69 501.99 16.08 o -2 2 2 857.41 921.23 17.33 o -1 2 2 4025.65 4200.56 20.86 o 0 2 2 3017.83 3005.37 30.08 o 1 2 2 0.10 10.68 6.94 o 2 2 2 288.22 283.62 10.31 o 3 2 2 431.72 365.50 18.08 o 4 2 2 99.32 109.97 8.71 o 5 2 2 518.48 414.93 16.66 o 6 2 2 0.81 10.08 6.18 o 7 2 2 411.37 409.29 19.54 o 8 2 2 54.14 50.67 12.14 o 9 2 2 154.03 185.03 23.48 o 10 2 2 483.31 493.72 29.06 o 11 2 2 237.85 204.89 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