#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:11 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181060 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214063.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_2214063_Fobs loop_ _publ_author_name 'Gao, Yu-Xiang' 'Wang, Li-Bin' 'Niu, Yan-Ling' _publ_section_title ; Tetraaquabis(4,4'-bipyridine)iron(II) pyridine-2,6-dicarboxylate tetrahydrate ; _journal_coeditor_code BI2196 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1845 _journal_page_last m1846 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.400 _cell_angle_gamma 90.000 _cell_length_a 18.2010 _cell_length_b 6.9000 _cell_length_c 25.0100 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.8372 _cod_data_source_file bi2196Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.15 _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' 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 -1 1 -29 157.80 171.59 21.01 o 1 1 -29 92.95 107.98 19.63 o 3 1 -29 520.93 579.56 29.50 o 5 1 -29 210.38 216.62 21.41 o 7 1 -29 418.13 431.28 27.20 o -4 0 -28 206.36 169.57 29.93 o -2 0 -28 243.26 229.94 31.27 o 0 0 -28 80.69 106.01 26.76 o 2 0 -28 686.14 783.12 47.17 o 4 0 -28 70.39 60.70 24.42 o 6 0 -28 56.18 46.65 26.09 o 8 0 -28 46.57 73.74 26.09 o 10 0 -28 86.11 76.92 26.76 o -3 1 -28 96.00 132.90 31.53 o -1 1 -28 410.85 489.99 28.10 o 1 1 -28 224.05 237.16 21.83 o 3 1 -28 162.94 130.87 19.11 o 5 1 -28 36.78 7.95 15.42 o 7 1 -28 101.54 115.26 27.67 o 9 1 -28 18.82 29.00 31.02 o -2 2 -28 162.95 171.09 21.29 o 0 2 -28 56.34 34.73 17.19 o 2 2 -28 631.94 644.31 66.24 o 4 2 -28 284.97 295.89 23.75 o 6 2 -28 373.01 414.97 51.26 o 8 2 -28 488.07 473.58 28.35 o -5 1 -27 506.33 562.38 29.92 o -3 1 -27 356.45 369.42 25.13 o -1 1 -27 974.50 1086.17 40.09 o 1 1 -27 937.74 943.00 36.44 o 3 1 -27 1052.17 1037.06 46.00 o 5 1 -27 794.66 793.17 33.40 o 7 1 -27 747.53 774.21 68.99 o 9 1 -27 247.44 275.18 23.06 o 11 1 -27 1039.61 1097.46 42.74 o -4 2 -27 103.05 90.81 24.42 o -2 2 -27 49.55 106.31 28.59 o 0 2 -27 113.30 124.87 18.98 o 2 2 -27 29.00 76.63 23.91 o 4 2 -27 84.99 79.86 17.14 o 6 2 -27 38.62 26.82 16.40 o 8 2 -27 471.44 475.85 34.70 o 10 2 -27 162.49 169.88 24.25 o -1 3 -27 236.05 236.57 21.86 o 1 3 -27 406.28 427.04 41.48 o 3 3 -27 35.36 37.48 17.18 o 5 3 -27 611.63 560.19 31.78 o 7 3 -27 73.53 84.38 34.19 o -6 0 -26 471.90 568.80 41.98 o -2 0 -26 184.23 232.62 31.44 o 0 0 -26 895.12 850.46 47.85 o 2 0 -26 605.47 525.55 37.81 o 4 0 -26 688.79 704.86 44.16 o 6 0 -26 115.64 84.28 24.58 o 8 0 -26 935.31 872.22 49.52 o 10 0 -26 219.71 243.82 31.27 o 12 0 -26 563.60 616.49 45.16 o -7 1 -26 50.61 62.50 18.90 o -5 1 -26 8.33 18.08 16.43 o -3 1 -26 55.79 51.89 16.61 o -1 1 -26 207.85 238.33 24.42 o 1 1 -26 161.24 201.68 19.67 o 3 1 -26 56.97 81.53 17.00 o 5 1 -26 35.28 21.74 15.61 o 7 1 -26 12.26 3.73 20.49 o 9 1 -26 4.27 -28.17 28.17 o 11 1 -26 54.86 51.24 17.77 o 13 1 -26 87.93 79.32 19.98 o -6 2 -26 232.80 217.47 31.94 o -4 2 -26 254.47 276.73 22.51 o -2 2 -26 336.41 313.92 23.64 o 0 2 -26 229.45 272.86 22.50 o 2 2 -26 1382.60 1371.41 104.15 o 4 2 -26 698.13 722.08 45.83 o 6 2 -26 937.54 932.26 36.24 o 8 2 -26 955.70 933.30 38.48 o 10 2 -26 838.14 866.53 35.64 o 12 2 -26 141.26 109.21 20.27 o -3 3 -26 85.01 82.49 18.09 o -1 3 -26 222.02 234.19 22.05 o 1 3 -26 69.20 56.37 29.43 o 3 3 -26 86.38 75.81 28.10 o 5 3 -26 178.35 153.40 19.19 o 7 3 -26 152.63 167.14 20.16 o 9 3 -26 1.93 12.36 19.40 o 2 4 -26 241.71 286.13 31.94 o 4 4 -26 668.05 656.18 127.20 o -7 1 -25 1605.36 1757.59 108.79 o -5 1 -25 370.84 358.91 24.24 o -3 1 -25 514.36 523.19 27.20 o -1 1 -25 1085.61 1006.16 45.93 o 1 1 -25 1817.62 1776.81 74.54 o 3 1 -25 1258.65 1128.19 55.22 o 5 1 -25 1332.67 1320.17 61.25 o 7 1 -25 639.87 554.92 27.59 o 9 1 -25 452.03 447.20 25.71 o 11 1 -25 1317.58 1413.34 46.83 o 13 1 -25 129.77 152.16 41.21 o -6 2 -25 9.07 16.85 15.96 o -4 2 -25 89.93 82.08 17.62 o -2 2 -25 66.58 106.98 17.79 o 0 2 -25 281.77 344.90 24.11 o 2 2 -25 646.71 580.19 37.13 o 4 2 -25 379.06 335.42 23.00 o 6 2 -25 374.64 313.42 22.65 o 8 2 -25 381.26 350.02 45.24 o 10 2 -25 42.81 40.39 47.90 o 12 2 -25 58.41 65.75 22.16 o -5 3 -25 488.91 495.46 72.67 o -3 3 -25 368.35 374.75 24.89 o -1 3 -25 845.80 831.90 48.09 o 1 3 -25 125.96 173.45 19.42 o 3 3 -25 256.19 291.81 44.82 o 5 3 -25 498.00 490.73 26.60 o 7 3 -25 499.61 508.48 50.43 o 9 3 -25 113.75 110.59 26.34 o 11 3 -25 383.21 426.67 44.49 o -2 4 -25 94.66 97.83 25.75 o 0 4 -25 353.16 368.26 33.27 o 2 4 -25 95.63 106.86 26.25 o 4 4 -25 176.77 120.74 32.27 o 6 4 -25 10.30 -20.23 20.23 o 8 4 -25 84.83 98.16 26.92 o -8 0 -24 718.81 780.63 48.84 o -6 0 -24 1589.69 1703.46 73.81 o -4 0 -24 91.69 94.48 24.91 o -2 0 -24 1646.80 1664.33 71.11 o 0 0 -24 1362.79 1129.96 55.38 o 2 0 -24 11587.51 10611.17 323.63 o 4 0 -24 2430.90 1973.72 79.14 o 6 0 -24 2999.59 2770.72 102.17 o 8 0 -24 299.89 302.19 30.77 o 10 0 -24 1107.94 1268.79 60.72 o 12 0 -24 45.76 30.44 24.91 o 14 0 -24 1853.72 2131.24 88.24 o -9 1 -24 112.02 48.57 18.85 o -7 1 -24 35.44 64.06 17.55 o -5 1 -24 255.79 247.18 20.98 o -3 1 -24 3.92 24.75 15.31 o -1 1 -24 492.65 541.43 27.24 o 1 1 -24 10.40 65.69 15.59 o 3 1 -24 112.85 146.41 18.62 o 5 1 -24 106.95 77.48 16.61 o 7 1 -24 95.86 81.12 16.26 o 9 1 -24 126.64 92.62 17.08 o 11 1 -24 70.10 44.95 16.96 o 13 1 -24 202.04 155.49 58.12 o 15 1 -24 38.24 4.39 27.18 o -8 2 -24 492.62 520.26 46.66 o -6 2 -24 155.76 185.49 44.65 o -4 2 -24 1048.64 1079.14 40.57 o -2 2 -24 460.77 459.85 64.05 o 0 2 -24 1737.85 1707.34 55.41 o 2 2 -24 2182.33 1957.45 55.39 o 4 2 -24 2755.48 2697.09 111.36 o 6 2 -24 925.57 881.56 34.06 o 8 2 -24 2205.51 2349.49 64.12 o 10 2 -24 503.22 546.14 28.02 o 12 2 -24 486.37 541.97 29.20 o 14 2 -24 353.14 413.80 80.86 o -7 3 -24 195.72 213.92 21.99 o -5 3 -24 14.20 0.64 15.81 o -3 3 -24 319.93 302.53 22.35 o -1 3 -24 11.60 60.86 16.96 o 1 3 -24 404.02 358.13 47.33 o 3 3 -24 34.97 42.83 15.13 o 5 3 -24 348.75 329.99 22.41 o 7 3 -24 333.88 298.09 64.97 o 9 3 -24 97.61 81.69 17.96 o 11 3 -24 93.31 54.69 28.68 o -4 4 -24 1239.53 1252.57 60.57 o -2 4 -24 458.25 576.83 39.47 o 0 4 -24 38.53 51.67 23.24 o 2 4 -24 106.54 58.83 21.57 o 4 4 -24 83.33 66.99 27.67 o 6 4 -24 35.18 19.63 16.22 o 8 4 -24 264.59 207.54 30.44 o 10 4 -24 109.69 122.57 28.76 o -9 1 -23 187.48 194.12 22.10 o -5 1 -23 1305.70 1349.91 62.41 o -3 1 -23 1009.67 1117.00 39.02 o -1 1 -23 1341.59 1309.18 42.48 o 1 1 -23 1618.34 1668.21 69.68 o 3 1 -23 1321.41 1265.32 57.89 o 5 1 -23 2334.45 2237.10 113.41 o 7 1 -23 650.40 645.65 28.74 o 9 1 -23 489.45 481.13 26.01 o 13 1 -23 155.47 152.13 19.78 o 15 1 -23 520.00 584.54 42.81 o -8 2 -23 1.24 -0.22 22.66 o -6 2 -23 401.54 348.22 51.09 o -4 2 -23 124.04 130.33 18.03 o -2 2 -23 258.59 261.82 20.89 o 0 2 -23 559.41 465.56 25.13 o 2 2 -23 1629.96 1326.26 95.97 o 4 2 -23 3310.41 2853.12 140.84 o 6 2 -23 282.35 220.07 19.68 o 8 2 -23 128.33 113.41 17.74 o 10 2 -23 871.20 837.58 48.01 o 12 2 -23 93.07 128.40 20.18 o 14 2 -23 6.63 -2.83 33.19 o -7 3 -23 274.60 320.83 24.29 o -5 3 -23 464.58 481.83 26.36 o -3 3 -23 369.03 418.82 24.70 o -1 3 -23 1623.31 1513.32 47.10 o 1 3 -23 231.76 239.82 30.35 o 3 3 -23 671.40 622.76 47.25 o 5 3 -23 479.81 526.44 26.01 o 7 3 -23 808.93 849.50 64.31 o 9 3 -23 153.04 151.39 18.56 o 11 3 -23 1314.59 1327.08 92.69 o 13 3 -23 303.27 319.10 42.64 o -6 4 -23 83.80 95.98 27.92 o -4 4 -23 139.28 225.42 29.44 o -2 4 -23 134.86 123.24 26.25 o 0 4 -23 59.44 42.64 22.24 o 2 4 -23 62.64 57.07 48.99 o 4 4 -23 256.04 244.07 25.58 o 6 4 -23 79.76 105.74 18.01 o 8 4 -23 132.83 118.55 27.09 o 10 4 -23 9.48 -8.68 22.48 o -10 0 -22 1302.37 1214.32 61.57 o -8 0 -22 978.22 1099.59 57.38 o -6 0 -22 8996.73 9820.83 303.08 o -4 0 -22 3062.01 3057.41 110.17 o -2 0 -22 4500.78 4257.20 143.16 o 2 0 -22 2261.86 2471.62 91.57 o 4 0 -22 2829.11 2340.01 88.30 o 6 0 -22 1168.39 1216.06 56.72 o 8 0 -22 689.16 631.12 40.48 o 10 0 -22 9046.18 9770.22 300.39 o 12 0 -22 654.41 677.26 43.65 o 14 0 -22 3030.00 3698.20 131.01 o 16 0 -22 61.06 68.06 25.25 o -11 1 -22 96.99 105.75 19.98 o -9 1 -22 13.60 20.41 22.83 o -7 1 -22 178.47 224.76 22.50 o -5 1 -22 61.86 50.85 15.54 o -3 1 -22 138.61 170.89 31.77 o -1 1 -22 520.96 520.50 25.96 o 1 1 -22 191.67 369.28 57.11 o 3 1 -22 61.90 59.04 15.31 o 5 1 -22 657.93 681.40 33.13 o 7 1 -22 109.21 103.97 16.73 o 9 1 -22 231.25 226.67 21.01 o 11 1 -22 223.64 181.71 19.87 o 13 1 -22 181.21 179.86 20.22 o 15 1 -22 32.92 19.23 17.26 o -10 2 -22 475.02 507.33 29.43 o -8 2 -22 138.43 142.34 19.50 o -6 2 -22 1365.00 1516.41 47.79 o -4 2 -22 978.49 1038.90 37.38 o -2 2 -22 2088.31 2060.26 57.55 o 0 2 -22 564.77 551.65 30.20 o 2 2 -22 3877.99 3722.27 89.83 o 4 2 -22 406.49 419.90 23.83 o 6 2 -22 2149.65 2256.26 102.20 o 8 2 -22 1158.51 1252.28 41.22 o 10 2 -22 2134.37 2246.68 62.04 o 12 2 -22 167.34 154.90 19.33 o 14 2 -22 1180.44 1300.14 44.54 o 16 2 -22 19.94 22.48 31.60 o -9 3 -22 165.17 125.22 25.75 o -7 3 -22 54.37 62.69 17.49 o -5 3 -22 571.16 513.78 27.13 o -3 3 -22 135.31 115.05 16.90 o -1 3 -22 172.87 147.56 18.03 o 1 3 -22 96.79 80.26 30.10 o 3 3 -22 420.37 361.06 22.23 o 5 3 -22 147.75 116.80 20.16 o 7 3 -22 446.10 402.24 33.95 o 9 3 -22 340.52 323.97 19.38 o 11 3 -22 1027.99 1091.90 54.70 o 13 3 -22 72.79 52.21 17.79 o -6 4 -22 40.98 68.55 25.25 o -4 4 -22 89.06 122.74 26.09 o -2 4 -22 507.07 481.51 35.62 o 0 4 -22 489.97 535.54 36.79 o 2 4 -22 1845.36 1807.55 112.45 o 4 4 -22 1081.41 1069.64 37.39 o 6 4 -22 739.89 681.72 28.60 o 8 4 -22 216.57 229.88 22.44 o 10 4 -22 5.77 -17.75 47.91 o 12 4 -22 39.80 85.83 28.01 o 3 5 -22 85.22 104.52 28.26 o 5 5 -22 275.25 265.57 37.13 o 7 5 -22 92.71 71.74 26.59 o -11 1 -21 654.78 698.39 32.68 o -9 1 -21 37.66 44.81 16.93 o -7 1 -21 3318.75 3505.40 87.85 o -5 1 -21 55.74 44.09 15.13 o -3 1 -21 2913.58 3035.16 87.02 o -1 1 -21 348.15 353.63 22.22 o 1 1 -21 5225.47 5162.32 118.28 o 3 1 -21 32.76 24.90 17.06 o 5 1 -21 5015.66 5027.30 116.08 o 7 1 -21 17.89 -12.30 12.30 o 9 1 -21 5722.33 5891.17 133.95 o 11 1 -21 1527.22 1542.95 47.54 o 13 1 -21 3188.29 3468.11 87.14 o 15 1 -21 16.00 3.48 29.26 o 17 1 -21 998.08 1026.01 40.27 o -10 2 -21 45.65 65.30 24.24 o -8 2 -21 165.30 192.93 25.42 o -6 2 -21 530.84 525.04 52.77 o -4 2 -21 1179.57 1280.30 41.63 o -2 2 -21 88.79 76.24 15.84 o 0 2 -21 16.16 58.96 14.77 o 2 2 -21 521.48 447.85 23.70 o 4 2 -21 59.93 45.73 20.23 o 6 2 -21 306.29 249.96 19.40 o 8 2 -21 94.97 70.32 44.89 o 10 2 -21 29.02 15.29 14.77 o 12 2 -21 595.68 700.78 30.92 o 14 2 -21 39.15 81.77 18.01 o 16 2 -21 6.55 -10.67 16.07 o -9 3 -21 252.20 274.30 23.09 o -7 3 -21 1331.90 1399.58 45.91 o -5 3 -21 334.00 412.11 24.24 o -3 3 -21 1596.59 1541.92 46.89 o -1 3 -21 643.71 567.70 26.25 o 1 3 -21 631.35 586.96 26.47 o 3 3 -21 107.06 113.29 16.66 o 5 3 -21 1869.77 1899.32 53.36 o 7 3 -21 402.57 376.36 25.79 o 9 3 -21 473.83 484.48 21.91 o 11 3 -21 527.73 559.99 28.33 o 13 3 -21 579.87 619.84 40.39 o 15 3 -21 424.09 445.38 42.98 o -8 4 -21 46.72 40.97 23.75 o -6 4 -21 65.07 72.23 24.24 o -4 4 -21 427.73 411.58 34.12 o -2 4 -21 136.49 136.62 24.42 o 0 4 -21 281.63 296.17 21.05 o 2 4 -21 171.56 164.63 27.34 o 4 4 -21 268.17 230.90 16.44 o 6 4 -21 70.41 65.06 18.92 o 8 4 -21 239.64 193.05 30.60 o 10 4 -21 2.48 -4.80 18.81 o 12 4 -21 381.17 351.74 35.20 o 1 5 -21 224.17 227.10 31.11 o 3 5 -21 637.02 710.02 48.33 o 5 5 -21 889.89 939.77 57.37 o 7 5 -21 556.81 600.44 45.32 o 9 5 -21 33.43 6.52 23.57 o -12 0 -20 2074.46 2215.16 90.25 o -10 0 -20 69.18 73.41 25.75 o -8 0 -20 7798.69 8275.43 259.37 o -6 0 -20 346.25 308.89 30.77 o -4 0 -20 12428.82 12618.68 379.53 o -2 0 -20 544.69 507.48 35.62 o 0 0 -20 7086.04 7079.82 220.93 o 2 0 -20 25.13 8.19 18.73 o 4 0 -20 2917.98 2863.95 102.04 o 6 0 -20 644.10 540.63 35.80 o 8 0 -20 7013.50 6722.17 211.69 o 10 0 -20 452.12 445.89 35.29 o 12 0 -20 3405.09 3515.11 123.06 o 14 0 -20 351.00 283.80 30.93 o 16 0 -20 1332.68 1419.98 67.09 o 18 0 -20 191.76 212.04 33.94 o -13 1 -20 117.37 119.00 37.62 o -11 1 -20 150.73 156.75 20.49 o -9 1 -20 116.62 151.89 20.49 o -7 1 -20 378.57 380.75 24.07 o -5 1 -20 296.23 294.01 29.77 o -3 1 -20 1000.31 982.60 60.40 o -1 1 -20 645.92 769.85 30.28 o 1 1 -20 937.26 876.29 65.33 o 3 1 -20 1399.51 1457.88 43.76 o 5 1 -20 518.98 473.05 44.23 o 7 1 -20 824.66 792.19 60.81 o 9 1 -20 197.48 151.50 18.20 o 11 1 -20 950.30 954.43 35.84 o 13 1 -20 175.62 195.27 19.98 o 15 1 -20 216.61 218.72 21.95 o 17 1 -20 150.58 144.70 21.12 o -12 2 -20 249.06 297.09 23.88 o -10 2 -20 381.58 398.24 25.70 o -8 2 -20 567.57 630.33 30.10 o -6 2 -20 773.69 856.74 33.41 o -4 2 -20 1758.44 1871.26 53.15 o -2 2 -20 596.62 688.50 28.75 o 0 2 -20 1875.52 1727.79 49.24 o 2 2 -20 2917.70 2950.37 101.75 o 4 2 -20 2008.17 1978.67 69.63 o 6 2 -20 1336.04 1313.67 34.42 o 8 2 -20 2965.22 2918.07 74.06 o 10 2 -20 639.73 674.42 35.96 o 12 2 -20 458.81 506.16 26.48 o 14 2 -20 298.01 354.59 24.24 o 16 2 -20 157.20 198.34 21.40 o -11 3 -20 211.35 207.41 33.78 o -9 3 -20 84.00 92.91 18.53 o -7 3 -20 4.20 -1.54 14.84 o -5 3 -20 884.97 872.78 33.54 o -3 3 -20 3.09 20.84 13.93 o -1 3 -20 210.33 219.80 32.61 o 1 3 -20 107.62 111.70 25.25 o 3 3 -20 567.65 479.53 20.00 o 5 3 -20 215.43 192.89 15.14 o 7 3 -20 150.71 144.91 14.41 o 9 3 -20 716.15 747.50 30.15 o 11 3 -20 138.13 110.83 44.65 o 13 3 -20 36.07 56.55 20.98 o 15 3 -20 73.13 95.60 34.28 o -8 4 -20 123.00 162.20 27.25 o -6 4 -20 59.49 62.37 24.42 o -4 4 -20 340.35 343.17 32.27 o -2 4 -20 42.31 51.00 21.57 o 0 4 -20 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