#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211822.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_2211822_Fobs loop_ _publ_author_name 'Kwak, Ock Keum' 'Min, Kil Sik' 'Kim, Bong Gon' _publ_section_title ; Tetraaqua(2,2'-bipyridine-5,5'-dicarboxylato)iron(II) dihydrate ; _journal_coeditor_code HB2212 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m17 _journal_page_last m19 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.620 _cell_angle_gamma 90.000 _cell_length_a 12.7597 _cell_length_b 9.2615 _cell_length_c 13.2195 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7505 _cod_data_source_file hb2212Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '[Fe(C12H6N2O4)(H2O)4].2H2O in C2/c)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 402.94 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 7560.73 7041.41 142.16 o 4 0 0 3075.91 3261.63 51.23 o 6 0 0 4478.13 4202.42 57.64 o 8 0 0 4063.30 3921.27 131.80 o 10 0 0 8.06 -2.59 13.35 o 12 0 0 44.55 71.22 15.39 o 14 0 0 686.35 652.06 31.26 o 16 0 0 534.46 645.65 62.20 o 1 1 0 2177.01 2292.59 81.45 o 3 1 0 1743.23 1834.07 25.12 o 5 1 0 38.61 34.71 7.26 o 7 1 0 3980.13 3957.52 65.83 o 9 1 0 101.29 123.17 14.24 o 11 1 0 251.37 267.19 17.11 o 13 1 0 672.61 659.18 23.83 o 15 1 0 11.93 43.96 28.73 o 0 2 0 6406.17 6342.45 136.24 o 2 2 0 662.98 645.44 19.52 o 4 2 0 643.65 643.87 18.26 o 6 2 0 4344.82 4116.79 59.42 o 8 2 0 220.15 263.48 21.37 o 10 2 0 4007.54 4007.65 68.45 o 12 2 0 4834.53 4548.67 78.77 o 14 2 0 778.03 754.16 36.68 o 16 2 0 289.87 299.80 29.51 o 1 3 0 119.29 145.80 13.72 o 3 3 0 294.65 303.48 17.65 o 5 3 0 10675.34 11001.71 144.39 o 7 3 0 13255.17 14081.65 285.34 o 9 3 0 892.57 862.36 29.25 o 11 3 0 1949.45 1929.53 45.92 o 13 3 0 1855.69 1779.52 57.01 o 15 3 0 297.25 330.46 26.39 o 0 4 0 3173.38 3801.04 74.82 o 2 4 0 999.85 1043.47 28.78 o 4 4 0 849.69 967.59 30.49 o 6 4 0 4152.93 4632.82 93.02 o 8 4 0 79.65 73.82 15.93 o 10 4 0 6.70 10.00 12.17 o 12 4 0 1.76 14.49 14.48 o 14 4 0 172.47 239.14 38.50 o 1 5 0 7195.35 6897.44 101.45 o 3 5 0 5218.35 5320.72 85.61 o 5 5 0 2015.42 1898.32 47.59 o 7 5 0 1272.42 1188.56 39.34 o 9 5 0 226.20 218.05 20.51 o 11 5 0 2868.49 2882.42 92.56 o 13 5 0 977.28 1014.78 54.42 o 15 5 0 86.87 90.73 25.07 o 0 6 0 4072.19 3975.04 87.88 o 2 6 0 870.16 845.16 32.34 o 4 6 0 285.75 329.36 26.23 o 6 6 0 3586.37 3797.63 76.72 o 8 6 0 170.33 221.02 19.64 o 10 6 0 1075.63 1085.41 84.41 o 12 6 0 35.59 102.41 28.88 o 14 6 0 813.11 766.81 77.00 o 1 7 0 12077.17 11302.96 139.18 o 3 7 0 37.97 44.38 18.86 o 5 7 0 751.34 764.10 33.68 o 7 7 0 445.55 496.37 27.09 o 9 7 0 1049.95 1116.40 63.68 o 11 7 0 68.81 102.06 26.32 o 13 7 0 74.62 132.23 28.78 o 0 8 0 182.16 161.45 38.50 o 2 8 0 60.75 83.49 15.98 o 4 8 0 2148.46 2142.63 56.86 o 6 8 0 2486.00 2456.45 63.35 o 8 8 0 1143.36 1136.53 57.06 o 10 8 0 201.15 172.52 29.32 o 12 8 0 2145.34 2058.50 84.29 o 1 9 0 2069.87 1981.99 57.71 o 3 9 0 4.36 13.07 12.50 o 5 9 0 140.90 152.74 22.29 o 7 9 0 209.28 180.66 45.91 o 9 9 0 250.45 380.58 60.71 o 0 10 0 883.97 974.40 69.60 o 2 10 0 924.10 933.26 62.94 o 4 10 0 567.55 620.22 64.42 o 6 10 0 1606.98 1694.09 102.18 o 8 10 0 2103.78 1982.85 114.02 o 1 11 0 919.46 1056.37 51.76 o 3 11 0 21.46 94.77 37.02 o 5 11 0 77.25 106.62 35.54 o 0 12 0 459.52 583.45 51.83 o 2 12 0 1247.56 1329.80 87.37 o -15 1 1 71.57 64.18 21.45 o -13 1 1 680.34 612.94 31.82 o -11 1 1 5553.20 5004.31 71.32 o -9 1 1 7.56 4.38 9.27 o -7 1 1 9454.39 9673.77 102.05 o -5 1 1 9064.41 9261.87 105.96 o -3 1 1 10914.26 11671.56 105.31 o -1 1 1 16954.79 16631.75 145.98 o 1 1 1 8217.64 7835.30 73.73 o 3 1 1 4247.27 4468.93 47.62 o 5 1 1 5353.48 5448.54 67.55 o 7 1 1 5977.45 5567.03 116.04 o 9 1 1 917.81 880.30 25.57 o 11 1 1 528.52 531.42 21.34 o 13 1 1 1647.53 1565.26 34.28 o 15 1 1 22.25 22.99 33.67 o -16 2 1 297.68 279.68 35.56 o -14 2 1 394.53 374.19 27.25 o -12 2 1 83.06 132.08 20.63 o -10 2 1 2672.59 2660.74 52.78 o -8 2 1 393.74 387.51 19.40 o -6 2 1 440.90 409.16 14.46 o -4 2 1 4905.50 4991.89 54.15 o -2 2 1 3229.40 3217.70 41.02 o 0 2 1 11105.47 10347.61 152.65 o 2 2 1 458.97 448.17 18.18 o 4 2 1 59.05 24.44 8.65 o 6 2 1 17630.13 17780.63 175.64 o 8 2 1 1629.54 1697.35 34.15 o 10 2 1 1080.75 1074.90 29.08 o 12 2 1 1399.39 1399.57 43.60 o 14 2 1 3308.91 3043.30 65.37 o 16 2 1 112.97 85.56 94.77 o -15 3 1 475.86 419.19 27.92 o -13 3 1 2024.34 2009.00 60.98 o -11 3 1 32.26 36.12 15.34 o -9 3 1 2500.82 2534.80 50.13 o -7 3 1 143.47 137.76 13.43 o -5 3 1 3570.63 3479.13 52.13 o -3 3 1 8527.35 9279.22 206.92 o -1 3 1 107.30 184.29 13.91 o 1 3 1 4760.85 4721.88 72.38 o 3 3 1 719.43 801.70 24.68 o 5 3 1 402.80 367.14 19.33 o 7 3 1 6527.80 6783.25 91.68 o 9 3 1 1553.65 1571.44 39.71 o 11 3 1 2126.36 2130.42 49.35 o 13 3 1 203.44 235.34 18.79 o 15 3 1 1035.98 974.69 43.03 o -16 4 1 1052.19 882.58 72.56 o -14 4 1 1205.16 1149.25 47.49 o -12 4 1 3292.65 3109.77 78.33 o -10 4 1 427.62 365.80 26.65 o -8 4 1 2679.29 2674.32 51.67 o -6 4 1 5042.81 4898.20 92.74 o -4 4 1 1576.01 1458.14 36.80 o -2 4 1 1450.70 1634.00 36.62 o 0 4 1 20560.79 20567.66 212.02 o 2 4 1 1615.83 1412.72 33.58 o 4 4 1 2754.18 2802.00 54.60 o 6 4 1 4136.10 3905.38 105.32 o 8 4 1 6568.04 6307.73 142.56 o 10 4 1 1540.10 1551.24 46.35 o 12 4 1 3008.32 2928.00 70.06 o 14 4 1 861.04 784.07 46.59 o -15 5 1 18.37 54.05 25.13 o -13 5 1 741.13 737.30 78.48 o -11 5 1 170.95 233.98 31.41 o -9 5 1 51.63 48.74 37.02 o -7 5 1 596.82 607.82 28.87 o -5 5 1 1136.98 1191.49 36.86 o -3 5 1 2309.76 2199.64 47.94 o -1 5 1 0.94 4.74 10.59 o 1 5 1 156.46 208.84 20.95 o 3 5 1 1480.09 1656.85 41.88 o 5 5 1 284.09 306.85 25.75 o 7 5 1 2195.94 2279.41 56.37 o 9 5 1 402.83 465.76 26.05 o 11 5 1 145.95 204.68 18.78 o 13 5 1 372.76 373.88 32.46 o 15 5 1 279.65 250.26 44.43 o -14 6 1 138.01 149.32 28.67 o -12 6 1 577.03 661.53 44.49 o -10 6 1 318.31 348.30 38.12 o -8 6 1 777.79 740.86 47.09 o -6 6 1 6211.18 6159.31 104.53 o -4 6 1 7476.35 7221.42 118.52 o -2 6 1 6986.38 6578.55 104.49 o 0 6 1 8013.25 7734.50 99.89 o 2 6 1 5720.77 5766.38 93.90 o 4 6 1 1179.15 1060.09 37.48 o 6 6 1 1093.91 1132.04 40.29 o 8 6 1 270.47 289.63 22.72 o 10 6 1 239.36 304.43 30.57 o 12 6 1 116.02 206.08 40.72 o 14 6 1 50.52 37.30 30.36 o -13 7 1 179.40 111.63 28.78 o -11 7 1 739.76 798.61 50.23 o -9 7 1 180.27 243.06 39.98 o -7 7 1 1737.29 1785.05 69.95 o -5 7 1 926.75 920.61 36.15 o -3 7 1 34.56 23.86 15.62 o -1 7 1 4391.38 4143.55 67.95 o 1 7 1 496.83 506.20 27.50 o 3 7 1 1038.11 1038.81 38.11 o 5 7 1 391.48 385.75 25.39 o 7 7 1 1933.29 2127.08 58.02 o 9 7 1 73.79 147.73 16.79 o 11 7 1 340.05 331.01 31.82 o 13 7 1 2447.18 2234.59 124.39 o -12 8 1 592.52 594.19 104.40 o -10 8 1 685.92 739.38 49.61 o -8 8 1 61.69 31.61 41.46 o -6 8 1 230.15 287.99 35.19 o -4 8 1 1017.03 1041.46 38.92 o -2 8 1 1274.90 1241.82 35.64 o 0 8 1 1594.50 1599.49 43.76 o 2 8 1 62.07 59.24 12.76 o 4 8 1 783.36 850.62 35.00 o 6 8 1 604.15 690.12 32.65 o 8 8 1 1138.54 1229.10 84.41 o 10 8 1 165.63 158.45 42.94 o -11 9 1 842.26 718.21 72.56 o -9 9 1 969.74 1016.41 69.60 o -7 9 1 516.68 520.42 40.22 o -5 9 1 1166.72 1134.24 56.01 o -3 9 1 2030.97 1899.91 55.31 o -1 9 1 519.77 511.77 31.90 o 1 9 1 4583.70 4348.58 112.24 o 3 9 1 25.17 39.91 12.75 o 5 9 1 4205.58 4053.69 105.51 o 7 9 1 782.28 968.47 77.00 o 9 9 1 334.86 414.64 51.83 o -8 10 1 45.23 45.91 38.50 o -6 10 1 377.70 457.58 54.79 o -4 10 1 8.42 -18.76 18.76 o -2 10 1 437.56 488.78 28.25 o 0 10 1 8.74 30.77 15.63 o 2 10 1 4.07 45.25 15.16 o 4 10 1 11.89 37.90 23.88 o 6 10 1 421.39 387.98 50.35 o 8 10 1 30.15 -19.25 32.58 o -5 11 1 753.25 716.73 68.12 o -3 11 1 309.26 368.73 45.91 o -1 11 1 975.58 1059.81 51.28 o 1 11 1 551.74 576.08 37.70 o 3 11 1 477.42 545.11 50.35 o 5 11 1 81.48 119.95 42.94 o -2 12 1 58.46 124.39 34.06 o 0 12 1 599.16 684.15 59.23 o 2 12 1 743.10 835.23 45.32 o -16 0 2 265.07 303.57 48.87 o -14 0 2 142.32 199.91 38.50 o -12 0 2 3082.16 2690.90 79.33 o -10 0 2 616.76 613.29 27.45 o -8 0 2 1406.74 1463.81 29.26 o -6 0 2 20453.26 21006.24 200.58 o -4 0 2 162359.67 145759.28 2213.29 o -2 0 2 31972.91 31735.11 525.70 o 0 0 2 6910.70 7123.87 228.05 o 2 0 2 14501.60 15001.20 409.45 o 4 0 2 3297.67 3578.40 145.12 o 6 0 2 3840.59 3831.94 103.66 o 8 0 2 1196.35 1228.91 45.32 o 10 0 2 440.93 428.17 30.15 o 12 0 2 3811.98 3552.12 76.17 o 14 0 2 159.14 223.31 30.99 o 16 0 2 1590.01 1550.50 52.73 o -15 1 2 242.25 228.59 29.32 o -13 1 2 266.78 304.46 25.09 o -11 1 2 202.39 240.93 17.04 o -9 1 2 26.93 3.85 10.14 o -7 1 2 1127.57 1293.63 23.70 o -5 1 2 8997.61 8662.20 84.71 o -3 1 2 47117.58 47894.34 403.26 o -1 1 2 6066.66 6362.85 82.93 o 1 1 2 541.29 466.84 10.32 o 3 1 2 7634.54 8387.97 86.40 o 5 1 2 5260.20 5668.72 130.38 o 7 1 2 928.74 1005.57 27.20 o 9 1 2 1922.81 1995.28 38.99 o 11 1 2 318.93 313.25 18.32 o 13 1 2 404.45 410.29 20.06 o 15 1 2 707.81 717.43 24.32 o -16 2 2 1654.73 1585.66 73.28 o -14 2 2 1230.56 1178.41 45.77 o -12 2 2 1064.86 1097.04 42.25 o -10 2 2 590.98 575.19 24.09 o -8 2 2 284.41 255.54 15.00 o -6 2 2 1114.09 1088.12 22.30 o -4 2 2 882.45 1065.94 19.62 o -2 2 2 259.46 275.24 10.45 o 0 2 2 15642.03 15421.07 136.35 o 2 2 2 220.79 268.11 12.73 o 4 2 2 1939.14 1628.61 29.57 o 6 2 2 14421.19 14791.32 142.93 o 8 2 2 6768.27 6553.11 79.74 o 10 2 2 1091.25 1107.89 30.14 o 12 2 2 1071.21 1069.79 30.51 o 14 2 2 2730.66 2596.46 60.18 o 16 2 2 121.68 167.91 27.40 o -15 3 2 149.55 223.05 40.27 o -13 3 2 819.51 781.52 37.78 o -11 3 2 4830.53 4755.85 96.70 o -9 3 2 1825.02 1969.47 42.72 o -7 3 2 3033.37 2966.24 43.48 o -5 3 2 1562.99 1539.67 27.04 o -3 3 2 1425.04 1559.60 28.20 o -1 3 2 3391.04 3405.79 51.87 o 1 3 2 17278.49 16924.37 199.13 o 3 3 2 16751.37 17894.75 277.43 o 5 3 2 7105.10 6872.27 100.51 o 7 3 2 6725.10 6429.18 101.28 o 9 3 2 1642.77 1652.93 46.96 o 11 3 2 1186.80 1196.99 36.23 o 13 3 2 646.48 674.83 28.15 o 15 3 2 282.07 318.89 32.38 o -14 4 2 91.99 132.47 20.20 o -12 4 2 92.96 129.53 20.09 o -10 4 2 1180.18 1338.49 47.32 o -8 4 2 1308.81 1384.49 34.94 o -6 4 2 10.40 5.56 10.08 o -4 4 2 387.54 459.97 21.08 o -2 4 2 278.27 302.26 18.18 o 0 4 2 406.71 373.09 14.15 o 2 4 2 3267.81 3598.66 60.10 o 4 4 2 2262.05 2715.03 53.55 o 6 4 2 27.62 21.06 15.02 o 8 4 2 108.24 133.93 18.30 o 10 4 2 92.32 89.11 20.53 o 12 4 2 19.92 48.90 14.35 o 14 4 2 337.53 333.90 33.73 o -15 5 2 851.53 660.46 59.23 o -13 5 2 242.03 257.37 33.31 o -11 5 2 2093.16 2134.98 79.49 o -9 5 2 72.78 61.95 25.07 o -7 5 2 3993.40 3727.42 72.99 o -5 5 2 3685.76 3687.41 68.50 o -3 5 2 5365.35 5397.68 86.48 o -1 5 2 7118.36 7215.57 128.59 o 1 5 2 6156.38 5722.70 87.03 o 3 5 2 1503.60 2005.44 63.61 o 5 5 2 4911.82 4940.26 85.96 o 7 5 2 3324.58 3432.52 71.76 o 9 5 2 1446.88 1435.56 52.85 o 11 5 2 13.12 2.52 12.85 o 13 5 2 4793.93 4447.84 219.91 o 15 5 2 1481.33 1235.02 85.89 o -14 6 2 12.43 8.21 52.57 o -12 6 2 531.95 561.60 42.20 o -10 6 2 284.27 364.36 37.70 o -8 6 2 789.47 765.50 47.43 o -6 6 2 3.44 -10.05 23.66 o -4 6 2 3781.48 3917.10 75.13 o -2 6 2 1324.81 1339.88 41.11 o 0 6 2 2251.23 2201.26 42.76 o 2 6 2 739.06 846.14 31.46 o 4 6 2 16.14 27.74 26.08 o 6 6 2 4481.61 4341.13 90.22 o 8 6 2 2.56 57.37 14.62 o 10 6 2 51.51 126.47 17.44 o 12 6 2 474.80 559.76 40.30 o -13 7 2 1072.84 1028.15 58.39 o -11 7 2 63.58 84.26 37.02 o -9 7 2 579.97 622.87 43.37 o -7 7 2 116.63 151.57 29.83 o -5 7 2 7997.08 7740.70 125.23 o -3 7 2 7156.57 6827.60 112.94 o -1 7 2 1012.86 1027.00 30.45 o 1 7 2 608.69 630.54 24.50 o 3 7 2 1392.14 1384.27 42.70 o 5 7 2 51.83 73.85 30.76 o 7 7 2 415.56 490.16 34.90 o 9 7 2 98.54 49.48 18.09 o 11 7 2 1961.14 1945.83 109.58 o -12 8 2 863.61 936.45 56.89 o -10 8 2 640.02 614.23 45.03 o -8 8 2 911.96 876.02 62.94 o -6 8 2 3014.61 2794.97 91.58 o -4 8 2 99.29 156.98 27.62 o -2 8 2 287.25 385.38 27.12 o 0 8 2 3515.83 3371.92 74.02 o 2 8 2 3745.64 3523.85 75.50 o 4 8 2 640.31 719.37 40.06 o 6 8 2 810.83 863.99 44.70 o 8 8 2 2738.54 2746.59 132.54 o 10 8 2 1058.76 1083.98 82.93 o -11 9 2 204.68 171.78 53.31 o -9 9 2 58.19 77.74 26.18 o -7 9 2 0.46 18.17 21.29 o -5 9 2 1692.17 1680.78 70.67 o -3 9 2 891.06 880.11 48.03 o -1 9 2 209.78 255.95 37.05 o 1 9 2 266.30 295.25 23.42 o 3 9 2 5.89 15.30 12.57 o 5 9 2 92.51 159.67 24.88 o 7 9 2 426.68 474.55 33.06 o 9 9 2 526.02 467.95 59.23 o -8 10 2 259.68 304.29 96.25 o -6 10 2 1390.98 1341.44 64.90 o -4 10 2 316.77 343.37 37.70 o -2 10 2 975.56 913.28 56.27 o 0 10 2 1065.21 1174.60 48.80 o 2 10 2 1351.84 1454.57 48.10 o 4 10 2 2797.67 2709.35 70.04 o 6 10 2 612.81 583.33 38.43 o 8 10 2 736.04 798.17 72.56 o -5 11 2 855.69 907.76 78.48 o -3 11 2 124.13 235.45 44.43 o -1 11 2 248.83 284.15 29.32 o 1 11 2 223.03 218.06 45.98 o 3 11 2 14.67 30.06 15.39 o 5 11 2 103.35 123.87 18.73 o 0 12 2 101.58 196.95 37.02 o 2 12 2 48.98 339.11 44.43 o -15 1 3 1018.93 997.95 55.50 o -13 1 3 246.86 285.43 34.02 o -11 1 3 3393.86 3240.46 73.40 o -9 1 3 3501.97 3497.86 43.97 o -7 1 3 7486.85 7437.30 113.63 o -5 1 3 14224.39 14616.41 131.86 o -3 1 3 451.24 487.54 16.24 o -1 1 3 10722.59 10694.97 97.48 o 1 1 3 16907.72 16622.10 181.48 o 3 1 3 121.56 186.11 10.58 o 5 1 3 7455.26 7455.89 128.70 o 7 1 3 3453.34 3405.96 56.64 o 9 1 3 2033.51 1792.57 48.53 o 11 1 3 45.18 77.79 18.74 o 13 1 3 3358.11 3204.07 58.71 o 15 1 3 2148.21 2047.64 43.54 o -16 2 3 280.64 245.82 41.46 o -14 2 3 8.19 82.20 63.68 o -12 2 3 2589.76 2560.15 66.64 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