#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180988 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206818.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_2206818_Fobs loop_ _publ_author_name 'Liang, Yong' 'Li, Wei' 'Guo, Bao-Jing' _publ_section_title ; Tetraaquabis(pyridine-3-carboxylato-\kN)iron(II) ; _journal_coeditor_code WW6414 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1782 _journal_page_last m1784 _journal_volume 61 _journal_year 2005 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.120 _cell_angle_gamma 90.000 _cell_length_a 14.2350 _cell_length_b 6.9010 _cell_length_c 8.5380 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7708 _cod_data_source_file ww6414Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FE in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.01 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 0 557.75 574.58 10.81 o 4 0 0 58.69 48.19 5.94 o 6 0 0 1003.20 1131.00 31.03 o 8 0 0 577.62 634.90 22.20 o 10 0 0 373.45 381.73 20.38 o 12 0 0 935.78 1019.02 35.57 o 3 1 0 1349.48 1076.13 14.52 o 5 1 0 191.95 160.09 8.58 o 7 1 0 1449.36 1518.76 29.95 o 9 1 0 1514.85 1683.05 37.55 o 11 1 0 72.78 71.71 11.47 o 13 1 0 709.60 788.63 30.20 o 15 1 0 201.69 189.79 26.65 o 2 2 0 6378.16 7567.72 94.32 o 4 2 0 276.57 215.87 10.07 o 6 2 0 4977.80 4321.43 59.17 o 8 2 0 3566.92 3689.17 56.44 o 10 2 0 5.97 11.06 10.98 o 12 2 0 903.72 914.14 33.17 o 14 2 0 106.34 150.27 26.57 o 1 3 0 695.24 703.80 19.72 o 3 3 0 407.15 374.14 14.28 o 5 3 0 490.74 468.79 15.35 o 7 3 0 1837.88 1577.59 30.37 o 9 3 0 1694.39 1708.22 37.55 o 11 3 0 16.91 12.38 5.61 o 13 3 0 426.51 438.67 33.42 o 15 3 0 68.88 74.76 21.45 o 0 4 0 18771.76 21347.94 432.07 o 2 4 0 22.94 40.35 8.99 o 4 4 0 305.09 311.51 15.84 o 6 4 0 713.63 720.39 21.70 o 8 4 0 410.28 368.78 17.33 o 10 4 0 130.89 120.31 11.80 o 12 4 0 476.17 486.28 38.62 o 14 4 0 164.43 191.69 30.70 o 1 5 0 1673.82 1908.41 74.60 o 3 5 0 551.63 564.51 24.67 o 5 5 0 80.61 78.23 11.55 o 7 5 0 133.80 122.46 13.37 o 9 5 0 286.09 243.02 15.68 o 11 5 0 34.30 39.28 17.16 o 13 5 0 359.69 332.22 37.63 o 0 6 0 3231.63 3636.36 79.05 o 2 6 0 142.63 125.10 18.57 o 4 6 0 138.08 136.65 17.08 o 6 6 0 486.00 469.28 22.69 o 8 6 0 525.91 554.53 24.76 o 10 6 0 1.10 13.29 24.43 o 1 7 0 56.09 68.99 18.57 o 3 7 0 51.09 55.45 15.51 o 5 7 0 146.14 137.48 19.31 o 7 7 0 303.30 238.07 20.79 o 9 7 0 405.77 412.43 41.92 o 0 8 0 1136.04 1262.95 58.09 o 2 8 0 18.53 25.58 19.14 o 4 8 0 97.80 136.07 20.05 o 6 8 0 131.81 187.48 34.41 o -16 0 1 577.70 539.67 36.47 o -12 0 1 257.44 255.81 22.61 o -10 0 1 778.31 879.82 29.62 o -8 0 1 63.33 69.40 10.98 o -6 0 1 56.28 71.21 9.82 o -4 0 1 155.37 154.89 9.24 o 6 0 1 275.85 303.75 13.45 o 8 0 1 226.10 206.38 13.62 o 10 0 1 1454.85 1611.76 39.03 o 12 0 1 7.81 22.12 15.84 o -15 1 1 149.84 155.88 23.35 o -13 1 1 591.38 686.56 32.68 o -11 1 1 145.24 182.28 17.91 o -9 1 1 583.35 580.27 25.09 o -7 1 1 1466.99 1393.41 28.72 o -5 1 1 390.38 292.53 11.64 o -3 1 1 3045.92 2697.13 39.03 o -1 1 1 1141.70 1021.75 17.41 o 1 1 1 4379.41 4402.21 99.60 o 3 1 1 2492.08 2550.41 31.93 o 5 1 1 1000.38 1030.00 19.06 o 7 1 1 1094.47 1191.32 43.32 o 9 1 1 2.18 10.98 5.28 o 11 1 1 1036.57 1223.84 33.59 o 13 1 1 137.80 172.55 22.61 o 15 1 1 14.50 12.96 10.15 o -16 2 1 187.60 194.08 29.21 o -14 2 1 37.57 45.96 19.64 o -12 2 1 15.62 25.42 9.65 o -10 2 1 934.13 882.70 31.44 o -8 2 1 1783.53 1656.32 33.01 o -6 2 1 3476.58 2965.40 52.48 o -4 2 1 4537.99 4191.05 64.53 o -2 2 1 3995.87 4002.74 54.54 o 0 2 1 2142.49 2234.69 33.75 o 2 2 1 3.93 6.11 2.31 o 4 2 1 1766.37 1753.36 23.77 o 6 2 1 627.11 653.80 14.19 o 8 2 1 161.13 180.30 10.15 o 10 2 1 3208.79 3573.06 85.82 o 12 2 1 71.71 93.41 18.98 o 14 2 1 70.71 56.94 18.48 o -15 3 1 46.95 34.58 19.64 o -13 3 1 212.34 223.79 20.30 o -11 3 1 71.70 65.77 11.88 o -9 3 1 654.90 586.46 25.00 o -7 3 1 1936.27 1846.28 37.71 o -5 3 1 1109.32 986.51 29.46 o -3 3 1 2651.83 2833.78 49.35 o -1 3 1 204.15 172.05 12.54 o 1 3 1 477.64 496.19 16.26 o 3 3 1 279.25 255.07 9.98 o 5 3 1 488.16 411.36 11.14 o 7 3 1 1162.68 1155.18 21.54 o 9 3 1 102.26 110.91 8.09 o 11 3 1 1052.91 1057.73 50.67 o 13 3 1 118.57 131.04 25.66 o -14 4 1 193.43 215.79 32.84 o -12 4 1 79.15 78.72 21.62 o -10 4 1 360.28 338.66 19.80 o -8 4 1 111.40 106.70 12.38 o -6 4 1 42.73 37.46 9.82 o -4 4 1 325.96 318.03 16.59 o -2 4 1 2298.93 2545.62 54.05 o 0 4 1 413.96 406.98 18.73 o 2 4 1 1940.51 2123.04 74.84 o 4 4 1 2424.51 2445.53 40.27 o 6 4 1 339.50 292.69 11.97 o 8 4 1 33.43 26.57 5.20 o 10 4 1 831.94 758.76 27.64 o 12 4 1 1.55 -19.56 24.92 o -13 5 1 276.70 251.76 36.64 o -11 5 1 94.56 84.09 13.37 o -9 5 1 133.01 124.19 14.28 o -7 5 1 158.19 156.70 15.18 o -5 5 1 5.18 6.35 6.60 o -3 5 1 689.49 764.37 29.38 o -1 5 1 521.56 549.16 28.55 o 1 5 1 1480.38 1585.76 41.01 o 3 5 1 960.24 1014.73 30.86 o 5 5 1 493.92 516.40 19.89 o 7 5 1 229.63 193.84 11.72 o 9 5 1 21.49 19.23 15.84 o 11 5 1 271.41 278.34 33.67 o -12 6 1 15.58 36.72 24.34 o -10 6 1 282.52 291.70 22.20 o -6 6 1 223.99 224.70 19.06 o -4 6 1 294.57 292.53 24.01 o -2 6 1 704.88 819.58 47.86 o 0 6 1 2.37 42.17 12.46 o 2 6 1 146.15 162.97 17.41 o 4 6 1 375.91 333.13 20.13 o 6 6 1 165.48 160.42 13.78 o 8 6 1 1.41 56.44 24.92 o 10 6 1 699.68 813.14 55.04 o -9 7 1 175.48 162.31 26.08 o -7 7 1 414.26 363.41 27.40 o -5 7 1 160.49 206.63 25.50 o -3 7 1 421.81 422.00 31.36 o -1 7 1 29.50 23.85 12.79 o 1 7 1 35.79 28.30 11.72 o 3 7 1 13.75 19.56 10.98 o 5 7 1 124.50 160.99 19.80 o 7 7 1 218.52 167.10 25.50 o 9 7 1 35.66 19.23 16.67 o -6 8 1 30.53 23.11 13.04 o -4 8 1 74.41 76.25 20.63 o -2 8 1 302.16 299.87 32.43 o 0 8 1 7.53 14.11 10.64 o 2 8 1 101.40 86.97 18.24 o 4 8 1 174.50 163.39 21.29 o 6 8 1 107.62 119.16 33.17 o -16 0 2 73.25 47.45 17.49 o -14 0 2 282.73 276.19 26.24 o -12 0 2 1579.68 1734.88 73.69 o -10 0 2 2119.12 2291.13 49.68 o -8 0 2 98.33 145.89 13.95 o -6 0 2 945.75 841.53 22.94 o -4 0 2 1056.19 871.23 25.33 o -2 0 2 2677.08 2237.91 49.92 o 0 0 2 419.95 402.86 11.55 o 2 0 2 7818.58 7389.31 162.73 o 4 0 2 7286.11 7810.32 101.50 o 6 0 2 1212.15 1272.77 28.06 o 8 0 2 127.77 135.25 12.30 o 10 0 2 159.20 152.33 14.52 o 12 0 2 48.84 40.19 12.30 o -17 1 2 131.46 118.58 21.54 o -15 1 2 146.47 127.66 19.56 o -13 1 2 116.93 121.80 18.48 o -11 1 2 1163.79 1190.66 39.20 o -9 1 2 1900.66 1897.44 42.91 o -7 1 2 249.06 345.18 17.08 o -5 1 2 2424.49 2175.36 37.55 o -3 1 2 6740.38 5885.65 80.13 o -1 1 2 108.27 134.09 9.49 o 1 1 2 748.48 675.00 10.64 o 3 1 2 8264.95 8445.06 107.60 o 5 1 2 219.16 181.29 8.33 o 7 1 2 736.80 828.90 32.84 o 9 1 2 218.03 235.01 12.71 o 11 1 2 417.53 464.75 18.90 o 13 1 2 8.78 18.48 17.91 o -16 2 2 11.96 33.67 28.39 o -14 2 2 2.48 18.24 20.55 o -12 2 2 231.43 232.21 21.37 o -10 2 2 685.57 721.38 30.94 o -8 2 2 31.10 24.18 9.32 o -6 2 2 6732.98 6091.95 80.21 o -4 2 2 3341.77 3300.50 52.56 o -2 2 2 7935.02 7854.88 253.91 o 0 2 2 34.99 38.45 6.11 o 2 2 2 68.98 47.28 8.09 o 4 2 2 414.16 457.65 19.89 o 6 2 2 155.02 195.16 18.32 o 8 2 2 301.86 340.56 23.02 o 10 2 2 712.29 740.03 16.92 o 12 2 2 367.83 343.36 28.55 o 14 2 2 145.07 147.79 25.91 o -15 3 2 62.94 76.41 22.20 o -13 3 2 12.25 32.43 15.51 o -11 3 2 425.66 414.33 22.94 o -9 3 2 1048.86 1042.05 32.10 o -7 3 2 2.79 15.93 12.71 o -5 3 2 2902.41 3111.70 56.20 o -3 3 2 5793.95 5964.13 89.86 o -1 3 2 65.63 43.90 10.56 o 1 3 2 153.00 131.87 8.99 o 3 3 2 2013.87 2255.32 52.73 o 5 3 2 2.14 13.29 9.98 o 7 3 2 498.90 623.43 31.77 o 9 3 2 339.60 374.64 30.12 o 11 3 2 524.08 526.88 35.48 o 13 3 2 26.25 5.03 11.31 o -14 4 2 133.47 178.49 30.94 o -12 4 2 613.39 594.47 29.38 o -10 4 2 711.90 718.99 31.27 o -8 4 2 12.89 9.74 7.10 o -6 4 2 636.65 685.73 33.09 o -4 4 2 2.03 6.44 13.53 o -2 4 2 1203.49 1283.58 38.87 o 0 4 2 224.61 219.25 14.77 o 2 4 2 1660.62 1791.48 33.83 o 4 4 2 1741.19 1530.89 25.99 o 8 4 2 152.61 152.82 19.97 o 10 4 2 116.21 95.89 23.93 o 12 4 2 38.78 43.49 26.49 o -13 5 2 133.57 142.59 18.98 o -11 5 2 500.53 489.42 29.13 o -9 5 2 521.45 515.25 26.82 o -7 5 2 30.54 22.61 9.32 o -5 5 2 207.89 216.45 19.14 o -3 5 2 594.05 645.71 30.20 o -1 5 2 19.20 20.96 10.48 o 1 5 2 542.10 555.27 24.92 o 3 5 2 2363.12 2555.03 49.84 o 5 5 2 176.49 155.55 9.08 o 7 5 2 318.69 388.00 32.93 o 9 5 2 49.54 39.61 16.50 o 11 5 2 90.42 69.23 25.58 o -12 6 2 118.59 143.09 34.82 o -10 6 2 233.30 228.25 23.77 o -8 6 2 18.09 23.19 13.37 o -6 6 2 852.84 901.52 39.69 o -4 6 2 203.19 262.41 20.79 o -2 6 2 642.89 648.43 31.77 o 0 6 2 56.93 77.90 15.60 o 2 6 2 234.73 231.55 16.59 o 4 6 2 158.82 167.43 14.52 o 6 6 2 64.87 47.61 17.25 o 8 6 2 95.68 88.96 22.53 o 10 6 2 122.99 130.05 26.57 o -11 7 2 46.19 20.30 18.48 o -9 7 2 160.49 152.33 20.79 o -7 7 2 46.27 51.57 17.16 o -5 7 2 538.07 553.21 35.07 o -3 7 2 615.00 661.72 42.25 o -1 7 2 47.16 70.06 21.62 o 1 7 2 22.88 38.78 14.03 o 3 7 2 211.90 195.73 18.40 o 5 7 2 6.71 19.39 23.52 o 7 7 2 114.75 105.29 28.47 o -8 8 2 0.48 22.94 19.97 o -6 8 2 204.53 164.63 25.75 o -4 8 2 32.25 40.85 19.89 o -2 8 2 158.42 145.07 25.33 o 0 8 2 30.47 25.17 18.48 o 2 8 2 136.74 137.39 20.22 o 4 8 2 85.04 84.33 24.26 o -18 0 3 22.38 14.36 15.68 o -16 0 3 190.90 175.35 25.09 o -14 0 3 270.17 222.06 20.46 o -12 0 3 1045.53 939.72 35.24 o -10 0 3 1519.26 1521.32 46.05 o -8 0 3 2945.91 2870.09 55.62 o -6 0 3 390.82 327.76 16.01 o -4 0 3 1630.14 1507.70 28.72 o -2 0 3 1007.77 923.72 21.45 o 0 0 3 724.52 631.76 16.01 o 2 0 3 1297.32 1293.73 24.59 o 4 0 3 3314.74 3662.84 59.41 o 6 0 3 1306.78 1499.37 32.68 o 8 0 3 1037.82 1163.02 30.61 o 10 0 3 92.65 105.79 13.62 o -17 1 3 23.87 7.51 11.64 o -15 1 3 630.65 541.57 34.82 o -13 1 3 16.00 35.48 15.18 o -11 1 3 914.20 813.55 42.74 o -9 1 3 958.67 834.18 37.79 o -7 1 3 1126.29 1058.80 29.54 o -5 1 3 497.16 401.29 20.63 o -3 1 3 1707.30 1629.50 32.02 o -1 1 3 816.66 735.33 23.27 o 1 1 3 3892.53 3865.02 34.74 o 3 1 3 29.86 32.84 7.10 o 5 1 3 2018.54 2379.18 45.55 o 7 1 3 850.29 1034.87 32.10 o 9 1 3 209.75 221.32 12.13 o 11 1 3 36.03 31.19 11.31 o 13 1 3 295.96 315.47 37.55 o -16 2 3 231.24 226.43 31.52 o -14 2 3 45.88 43.49 15.60 o -12 2 3 48.29 52.07 14.94 o -10 2 3 26.11 18.32 9.24 o -8 2 3 986.47 930.48 40.10 o -6 2 3 1843.31 1736.77 47.94 o -4 2 3 1377.33 1343.82 53.06 o -2 2 3 9184.30 9375.70 123.20 o 0 2 3 2270.81 1730.34 42.00 o 2 2 3 84.75 76.91 9.65 o 4 2 3 150.10 164.38 13.53 o 6 2 3 19.69 28.88 9.98 o 8 2 3 398.24 436.61 25.00 o 10 2 3 189.14 183.44 22.78 o 12 2 3 146.53 113.88 22.28 o -17 3 3 45.33 43.32 18.15 o -15 3 3 452.29 391.47 35.65 o -13 3 3 2.49 19.14 19.47 o -11 3 3 296.33 316.95 23.68 o -9 3 3 281.59 286.42 20.71 o -7 3 3 657.99 750.01 29.79 o -5 3 3 853.39 863.31 26.90 o -3 3 3 2464.20 2510.55 93.82 o -1 3 3 1580.00 1489.88 39.20 o 1 3 3 2558.96 2189.06 29.87 o 3 3 3 135.06 168.75 17.82 o 5 3 3 515.27 606.51 29.05 o 7 3 3 300.30 310.60 26.98 o 9 3 3 185.59 175.02 21.04 o 11 3 3 77.23 73.11 22.36 o -16 4 3 116.80 64.78 22.78 o -14 4 3 148.84 135.99 24.59 o -12 4 3 434.74 454.60 27.40 o -10 4 3 470.71 477.78 26.24 o -8 4 3 866.49 939.39 37.13 o -6 4 3 249.84 271.32 21.78 o -4 4 3 45.19 47.94 11.22 o -2 4 3 739.13 689.03 37.13 o 0 4 3 400.47 403.52 18.48 o 2 4 3 412.35 366.47 11.97 o 4 4 3 1059.18 1264.35 41.01 o 6 4 3 440.96 429.59 31.19 o 8 4 3 474.32 516.82 37.96 o 10 4 3 80.00 113.38 27.64 o -15 5 3 247.47 256.22 37.46 o -13 5 3 33.80 38.37 19.31 o -11 5 3 584.44 591.49 38.12 o -9 5 3 398.29 390.23 27.31 o -7 5 3 331.77 372.74 25.66 o -5 5 3 69.78 75.01 14.61 o -3 5 3 114.31 120.15 20.30 o -1 5 3 56.46 65.27 16.59 o 1 5 3 973.42 991.71 41.01 o 3 5 3 65.12 69.98 7.43 o 5 5 3 918.71 960.02 46.79 o 7 5 3 366.92 388.58 33.83 o 9 5 3 100.56 114.54 26.98 o -12 6 3 52.22 84.50 24.67 o -10 6 3 50.89 66.68 17.33 o -8 6 3 274.40 239.14 23.35 o -6 6 3 315.11 307.80 27.56 o -4 6 3 138.00 136.57 21.78 o -2 6 3 773.30 802.17 39.69 o 0 6 3 289.04 296.49 19.97 o 2 6 3 91.35 91.10 12.30 o 4 6 3 173.64 182.61 28.22 o 6 6 3 33.79 30.37 16.17 o 8 6 3 111.46 94.57 30.94 o -11 7 3 48.62 50.25 18.32 o -9 7 3 18.16 19.80 19.39 o -7 7 3 141.65 111.81 21.04 o -5 7 3 243.18 239.55 28.47 o -3 7 3 452.92 459.30 34.25 o -1 7 3 208.32 182.12 27.15 o 1 7 3 357.15 330.49 22.61 o 3 7 3 8.97 10.64 23.02 o 5 7 3 63.07 67.75 26.49 o -8 8 3 77.53 93.33 22.94 o -6 8 3 69.33 46.46 16.50 o -4 8 3 19.42 37.79 17.16 o -2 8 3 169.29 162.23 28.72 o 0 8 3 69.79 69.15 17.41 o 2 8 3 36.44 26.74 17.16 o -18 0 4 14.33 11.88 17.49 o -16 0 4 12.85 7.10 10.81 o -14 0 4 404.84 383.55 30.04 o -12 0 4 943.04 1159.31 51.99 o -10 0 4 577.74 553.62 28.80 o -8 0 4 4366.77 4105.39 74.93 o -6 0 4 1411.31 1273.51 51.90 o -4 0 4 654.24 571.94 20.22 o -2 0 4 458.16 502.70 17.41 o 0 0 4 172.50 136.16 10.56 o 2 0 4 988.13 992.54 29.62 o 4 0 4 1292.59 1224.41 47.53 o 6 0 4 216.68 246.15 14.85 o 8 0 4 2009.80 1870.04 35.40 o -17 1 4 98.94 78.72 24.10 o -15 1 4 16.01 36.64 17.33 o -13 1 4 1037.17 946.41 53.47 o -11 1 4 184.60 233.20 22.20 o -9 1 4 520.29 466.40 25.17 o -7 1 4 1222.10 1147.01 48.03 o -5 1 4 6016.47 5545.26 79.30 o -3 1 4 1097.75 1239.84 37.30 o -1 1 4 1501.10 1554.74 32.76 o 1 1 4 2816.43 2710.41 50.09 o 3 1 4 131.38 132.61 13.20 o 5 1 4 567.43 589.43 25.91 o 7 1 4 611.32 718.82 26.65 o 9 1 4 203.19 229.32 20.30 o -16 2 4 161.78 178.57 29.95 o -14 2 4 400.43 411.27 32.68 o -12 2 4 178.28 199.78 22.78 o -10 2 4 97.16 101.25 17.33 o -8 2 4 517.21 524.90 27.89 o -6 2 4 534.77 532.08 24.01 o -4 2 4 3016.42 3204.54 58.67 o -2 2 4 1596.72 1537.66 36.47 o 0 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