#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218158.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_2218158_Fobs loop_ _publ_author_name 'Tian, Yong' 'Wu, Ya-Pan' 'Li, Dong-Sheng' 'Wang, Hui' 'Wang, Ji-Wu' _publ_section_title ; catena-Poly[[tetraaqua(\m-4,4'-bipyridine-\k^2^N:N')zinc(II)] fumarate tetrahydrate] ; _journal_coeditor_code HY2122 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m662 _journal_page_last m663 _journal_volume 64 _journal_year 2008 _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 126.652 _cell_angle_gamma 90.000 _cell_length_a 17.0945 _cell_length_b 11.3942 _cell_length_c 13.0820 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hy2122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 436.51 _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 12757.30 10816.96 495.49 o 4 0 0 95907.53 80226.70 2975.67 o 6 0 0 22967.36 20623.21 767.93 o 8 0 0 5122.46 4935.45 186.42 o 10 0 0 10032.20 9825.21 369.05 o 12 0 0 451.62 523.74 33.01 o 14 0 0 1797.23 1909.72 74.09 o 16 0 0 421.89 408.96 27.16 o 1 1 0 298.86 225.13 16.99 o 3 1 0 601.91 592.10 16.86 o 5 1 0 28.55 40.07 4.95 o 7 1 0 2422.83 2341.57 63.86 o 9 1 0 106.58 102.44 7.16 o 11 1 0 466.09 462.90 15.17 o 13 1 0 101.20 109.59 9.20 o 15 1 0 22.97 29.26 6.94 o 0 2 0 22512.68 22243.77 1047.07 o 2 2 0 1887.88 1656.29 58.80 o 4 2 0 1745.20 1590.67 39.34 o 6 2 0 1749.56 1462.81 37.01 o 8 2 0 5955.83 5325.63 129.55 o 10 2 0 1259.13 1115.74 30.08 o 12 2 0 3012.23 2882.65 77.97 o 14 2 0 871.89 881.46 68.79 o 16 2 0 737.90 813.85 39.70 o 1 3 0 5885.60 5192.80 168.02 o 3 3 0 2277.95 2037.75 61.15 o 5 3 0 931.58 919.82 26.33 o 7 3 0 3928.39 3616.67 88.29 o 9 3 0 44.01 54.68 5.21 o 11 3 0 307.75 309.27 13.22 o 13 3 0 93.59 90.05 15.60 o 15 3 0 2.12 4.46 12.05 o 0 4 0 21919.30 21647.92 1035.25 o 2 4 0 9072.41 8338.25 309.81 o 4 4 0 175.56 176.26 7.03 o 6 4 0 2377.30 1983.52 54.67 o 8 4 0 2888.44 2849.68 78.10 o 10 4 0 705.92 651.54 24.67 o 12 4 0 982.47 1018.01 45.81 o 14 4 0 360.23 397.73 44.23 o 1 5 0 38406.52 37482.67 980.63 o 3 5 0 355.49 362.61 19.49 o 5 5 0 13910.69 13198.76 377.23 o 7 5 0 1284.64 1316.10 42.75 o 9 5 0 2732.10 2775.68 85.63 o 11 5 0 1323.93 1338.91 57.63 o 13 5 0 547.40 607.43 40.20 o 15 5 0 487.55 475.19 36.09 o 0 6 0 9785.71 9289.33 372.56 o 2 6 0 22.74 18.50 4.33 o 4 6 0 358.39 296.67 12.88 o 6 6 0 212.74 182.94 12.39 o 8 6 0 268.14 258.64 13.37 o 10 6 0 671.84 602.84 30.93 o 12 6 0 86.53 65.94 26.33 o 14 6 0 438.25 562.73 39.72 o 1 7 0 6263.41 6580.79 181.36 o 3 7 0 1045.72 958.52 31.74 o 5 7 0 208.70 190.29 10.75 o 7 7 0 3607.67 3532.23 107.30 o 9 7 0 655.14 626.59 27.70 o 11 7 0 1495.33 1447.65 63.10 o 13 7 0 759.55 869.75 47.48 o 0 8 0 12.89 16.51 10.35 o 2 8 0 2207.21 2234.19 97.84 o 4 8 0 4.77 7.97 7.33 o 6 8 0 81.96 92.68 8.89 o 8 8 0 116.44 105.03 11.03 o 10 8 0 4.44 7.45 9.57 o 12 8 0 9.06 1.14 13.40 o 1 9 0 4550.96 4500.93 154.83 o 3 9 0 2905.88 2975.95 104.94 o 5 9 0 92.72 98.76 8.89 o 7 9 0 3532.48 3412.91 116.68 o 9 9 0 701.03 696.92 50.06 o 11 9 0 1038.55 1058.87 50.33 o 0 10 0 1937.61 1762.82 105.99 o 2 10 0 1196.42 1136.03 44.73 o 4 10 0 265.98 238.60 16.29 o 6 10 0 0.22 4.97 7.64 o 8 10 0 51.34 57.87 11.46 o 10 10 0 26.72 12.88 10.93 o 1 11 0 8071.68 7204.53 246.15 o 3 11 0 1187.05 1018.13 45.71 o 5 11 0 4110.06 3678.36 149.58 o 7 11 0 538.70 500.61 38.17 o 9 11 0 1860.45 1881.39 80.31 o 0 12 0 1434.03 1425.80 79.00 o 2 12 0 2.00 4.92 9.40 o 4 12 0 278.06 285.41 22.85 o 6 12 0 144.36 118.43 22.61 o 8 12 0 78.80 44.33 18.41 o 1 13 0 902.42 974.52 41.92 o 3 13 0 362.19 426.80 29.07 o 5 13 0 77.31 101.91 17.36 o -17 1 1 180.09 241.36 31.53 o -15 1 1 2308.35 2192.11 72.74 o -13 1 1 585.72 541.00 21.12 o -11 1 1 2139.99 1886.03 53.37 o -9 1 1 2592.60 2186.96 60.34 o -7 1 1 2495.00 2070.20 56.64 o -5 1 1 9308.76 8217.89 217.16 o -3 1 1 3313.41 3233.13 93.82 o -1 1 1 7296.93 5909.01 392.87 o 1 1 1 24679.38 21881.98 710.06 o 3 1 1 23803.70 21878.00 519.86 o 5 1 1 1779.20 1595.96 40.02 o 7 1 1 5301.88 4582.93 111.50 o 9 1 1 2629.92 2393.09 59.98 o 11 1 1 799.75 709.24 22.31 o 13 1 1 536.00 583.81 19.97 o 15 1 1 207.32 195.84 12.02 o -16 2 1 194.43 194.62 21.27 o -14 2 1 20.75 14.41 7.11 o -12 2 1 704.12 599.35 21.73 o -10 2 1 62.81 60.43 6.25 o -8 2 1 658.90 555.00 20.96 o -6 2 1 395.49 325.11 13.34 o -4 2 1 389.53 354.96 11.21 o -2 2 1 4747.95 4309.25 280.52 o 0 2 1 141.83 143.03 6.97 o 2 2 1 594.39 548.55 21.91 o 4 2 1 1414.84 1246.58 34.81 o 6 2 1 87.29 60.03 4.37 o 8 2 1 405.92 420.24 13.56 o 10 2 1 4.15 4.99 4.70 o 12 2 1 18.57 14.58 5.46 o 14 2 1 40.51 36.70 10.37 o -15 3 1 287.86 264.16 28.70 o -13 3 1 562.38 572.88 34.38 o -11 3 1 21.26 17.29 4.48 o -9 3 1 868.17 734.36 22.60 o -7 3 1 1787.24 1629.91 45.49 o -5 3 1 726.26 689.30 22.62 o -3 3 1 17516.98 17111.52 506.33 o -1 3 1 3810.71 3760.69 180.58 o 1 3 1 42311.86 41301.89 1076.11 o 3 3 1 6453.57 6037.61 159.18 o 5 3 1 4455.67 4107.27 109.61 o 7 3 1 3520.19 3396.10 91.97 o 9 3 1 2028.19 1869.29 57.87 o 11 3 1 502.06 483.40 21.93 o 13 3 1 92.67 110.30 16.08 o 15 3 1 148.80 198.30 18.30 o -16 4 1 350.70 413.33 32.45 o -14 4 1 480.44 470.81 26.99 o -12 4 1 94.59 91.55 12.28 o -10 4 1 2178.91 2139.45 78.44 o -8 4 1 42.50 37.86 4.91 o -6 4 1 4711.47 4365.70 116.54 o -4 4 1 3305.35 3341.54 99.68 o -2 4 1 1168.88 832.69 26.45 o 0 4 1 18552.15 20309.00 564.63 o 2 4 1 375.74 299.31 11.38 o 4 4 1 13.94 27.67 3.52 o 6 4 1 2680.98 2610.95 71.27 o 8 4 1 1928.54 1992.88 56.03 o 10 4 1 389.63 366.15 18.86 o 12 4 1 448.38 462.34 41.26 o 14 4 1 88.63 99.70 14.72 o -15 5 1 693.49 755.53 47.94 o -13 5 1 414.06 380.33 24.03 o -11 5 1 916.79 906.11 36.10 o -9 5 1 476.88 459.43 18.93 o -7 5 1 5385.14 5204.86 154.92 o -5 5 1 3858.01 3529.85 113.60 o -3 5 1 7554.08 7680.48 323.52 o -1 5 1 30273.72 33606.93 960.35 o 1 5 1 7265.95 7517.39 246.65 o 3 5 1 7050.48 6984.31 184.19 o 5 5 1 1216.83 1272.48 36.30 o 7 5 1 5912.68 5770.25 171.93 o 9 5 1 2411.99 2480.70 86.36 o 11 5 1 449.66 477.45 24.08 o 13 5 1 547.22 566.74 58.31 o -14 6 1 596.31 613.36 41.97 o -12 6 1 785.53 843.59 40.29 o -10 6 1 2452.21 2384.28 83.46 o -8 6 1 485.35 430.04 18.14 o -6 6 1 9332.44 8426.48 247.20 o -4 6 1 506.28 431.74 16.37 o -2 6 1 5771.68 5411.44 143.67 o 0 6 1 5172.62 4995.85 139.30 o 2 6 1 510.16 403.51 14.49 o 4 6 1 14.45 20.63 5.17 o 6 6 1 1052.21 974.89 33.24 o 8 6 1 4243.66 4153.35 178.73 o 10 6 1 345.22 353.68 19.83 o 12 6 1 905.19 902.70 54.32 o 14 6 1 215.90 326.14 26.26 o -15 7 1 404.77 412.34 34.15 o -13 7 1 287.07 319.75 27.91 o -11 7 1 205.54 207.66 17.25 o -9 7 1 1439.81 1332.56 49.43 o -7 7 1 247.72 274.13 13.64 o -5 7 1 2813.53 2590.71 79.17 o -3 7 1 158.62 167.31 9.45 o -1 7 1 2670.46 2502.74 68.34 o 1 7 1 458.57 473.51 15.79 o 3 7 1 3.51 8.21 4.91 o 5 7 1 284.59 286.46 13.87 o 7 7 1 989.22 918.57 32.39 o 9 7 1 606.42 647.41 28.68 o 11 7 1 502.83 494.04 28.86 o 13 7 1 188.49 243.35 40.86 o -14 8 1 12.60 16.11 12.05 o -12 8 1 12.34 -0.86 10.35 o -10 8 1 99.90 106.15 11.60 o -8 8 1 497.16 471.08 22.41 o -6 8 1 437.85 442.02 18.29 o -4 8 1 3772.25 3851.20 116.31 o -2 8 1 4715.47 4676.18 140.09 o 0 8 1 11146.40 11518.86 386.68 o 2 8 1 4828.59 4783.82 159.00 o 4 8 1 370.11 377.40 16.27 o 6 8 1 3589.92 3511.93 119.88 o 8 8 1 1280.92 1340.24 58.42 o 10 8 1 509.31 472.41 27.84 o 12 8 1 19.00 16.19 14.88 o -13 9 1 31.81 30.03 12.64 o -11 9 1 47.34 47.81 13.25 o -9 9 1 175.23 172.23 14.04 o -7 9 1 244.72 197.80 14.08 o -5 9 1 377.31 345.86 16.31 o -3 9 1 114.28 120.41 10.80 o -1 9 1 815.08 848.44 34.54 o 1 9 1 854.46 773.09 37.18 o 3 9 1 1009.06 925.03 35.78 o 5 9 1 439.02 421.80 18.40 o 7 9 1 26.68 23.90 9.78 o 9 9 1 3.23 18.60 10.87 o 11 9 1 52.85 55.03 13.64 o -12 10 1 812.97 803.64 41.51 o -10 10 1 989.64 980.32 48.11 o -8 10 1 1303.64 1267.16 48.38 o -6 10 1 2244.78 2230.17 78.59 o -4 10 1 806.17 775.59 33.10 o -2 10 1 2660.81 2666.36 95.01 o 0 10 1 1791.14 2036.62 74.28 o 2 10 1 321.63 399.56 33.94 o 4 10 1 67.65 108.99 12.15 o 6 10 1 465.26 452.29 31.21 o 8 10 1 1556.68 1592.53 68.92 o 10 10 1 459.74 512.79 31.15 o -9 11 1 31.17 22.29 10.10 o -7 11 1 14.32 24.82 16.06 o -5 11 1 296.70 310.51 32.39 o -3 11 1 176.19 169.74 14.75 o -1 11 1 29.24 13.02 8.80 o 1 11 1 1326.62 1300.48 51.13 o 3 11 1 20.18 24.93 9.78 o 5 11 1 396.67 411.80 23.25 o 7 11 1 58.41 57.71 19.05 o 9 11 1 46.98 49.13 13.58 o -8 12 1 521.98 552.26 33.75 o -6 12 1 770.53 823.23 42.85 o -4 12 1 1455.46 1488.60 70.83 o -2 12 1 1303.65 1285.36 51.05 o 0 12 1 2703.61 2697.12 97.74 o 2 12 1 506.30 546.25 27.35 o 4 12 1 314.78 317.66 24.40 o 6 12 1 864.23 897.18 66.04 o -5 13 1 30.71 28.04 13.42 o -3 13 1 412.71 408.66 28.43 o -1 13 1 22.40 38.98 11.57 o 1 13 1 783.52 871.28 38.70 o 3 13 1 12.38 7.38 12.62 o -18 0 2 774.48 804.40 43.61 o -16 0 2 796.68 875.28 66.73 o -14 0 2 1953.64 1824.43 74.48 o -12 0 2 39.42 46.14 8.76 o -10 0 2 428.39 384.60 21.72 o -8 0 2 23357.22 21477.26 800.49 o -6 0 2 1914.35 1856.85 139.37 o -4 0 2 89651.63 85883.65 6172.08 o -2 0 2 67790.38 74739.70 3344.94 o 0 0 2 38656.73 32355.14 1652.76 o 2 0 2 190540.91 146170.78 8068.29 o 4 0 2 618.94 514.79 19.51 o 6 0 2 87512.01 78054.22 2438.10 o 8 0 2 9142.04 9218.17 327.98 o 10 0 2 3722.68 3581.60 159.69 o 12 0 2 1588.01 1541.32 61.93 o 14 0 2 299.99 334.25 27.11 o -17 1 2 0.25 13.01 16.68 o -15 1 2 15.26 16.74 7.62 o -13 1 2 31.36 44.76 9.45 o -11 1 2 6.78 7.07 4.84 o -9 1 2 1186.44 1137.20 32.86 o -7 1 2 86.36 73.05 4.80 o -5 1 2 3964.69 3802.84 101.55 o -3 1 2 106.50 164.57 13.14 o -1 1 2 303.50 353.56 15.07 o 1 1 2 79.87 78.37 6.05 o 3 1 2 271.00 233.73 8.41 o 5 1 2 455.03 382.70 11.86 o 7 1 2 76.17 68.52 4.90 o 9 1 2 672.99 645.59 20.67 o 11 1 2 18.66 15.11 6.29 o 13 1 2 132.48 138.84 10.81 o -16 2 2 1244.63 1269.53 67.98 o -14 2 2 2353.97 2297.34 70.97 o -12 2 2 325.41 338.79 13.91 o -10 2 2 7268.15 6693.95 178.00 o -8 2 2 6231.71 5983.47 159.36 o -6 2 2 28829.63 26396.48 692.76 o -4 2 2 4677.25 4975.37 282.86 o -2 2 2 6347.18 6861.91 196.51 o 0 2 2 1017.71 953.60 40.72 o 2 2 2 405.96 383.96 10.98 o 4 2 2 21.34 27.71 3.27 o 6 2 2 3953.29 3590.51 98.66 o 8 2 2 3756.71 3604.92 95.41 o 10 2 2 591.48 589.90 40.42 o 12 2 2 148.86 141.54 10.77 o 14 2 2 525.67 586.57 38.53 o -17 3 2 53.31 79.43 16.86 o -15 3 2 281.15 311.11 21.05 o -13 3 2 150.23 132.14 12.22 o -11 3 2 140.28 127.29 8.09 o -9 3 2 48.00 44.72 5.09 o -7 3 2 189.56 129.21 6.36 o -5 3 2 5895.30 5701.58 150.97 o -3 3 2 1560.27 1547.29 60.39 o -1 3 2 11896.86 12739.58 333.11 o 1 3 2 387.59 393.70 14.83 o 3 3 2 1796.89 1561.61 47.04 o 5 3 2 509.80 463.02 15.39 o 7 3 2 1002.61 940.14 42.66 o 9 3 2 1063.19 1028.96 33.83 o 11 3 2 54.10 52.25 7.98 o 13 3 2 109.75 125.22 15.32 o -16 4 2 427.66 398.14 35.35 o -14 4 2 890.06 866.93 41.17 o -12 4 2 32.14 40.15 9.03 o -10 4 2 1274.37 1208.39 44.82 o -8 4 2 4768.54 4332.78 116.33 o -6 4 2 7003.78 6914.00 202.70 o -4 4 2 6879.92 6837.25 201.39 o -2 4 2 4348.62 4339.00 127.79 o 0 4 2 7049.98 7167.10 183.75 o 2 4 2 639.94 553.37 17.05 o 4 4 2 1216.76 1021.81 29.56 o 6 4 2 4563.96 4558.20 122.88 o 8 4 2 3045.92 2840.84 85.66 o 10 4 2 506.10 548.61 24.53 o 12 4 2 67.92 82.02 10.93 o 14 4 2 216.44 260.13 24.30 o -15 5 2 866.84 826.39 40.34 o -13 5 2 446.23 452.69 40.53 o -11 5 2 312.46 338.10 18.63 o -9 5 2 4677.79 4422.73 147.39 o -7 5 2 3527.46 3406.12 102.37 o -5 5 2 6520.10 6312.42 185.90 o -3 5 2 14768.79 15745.47 478.27 o -1 5 2 2285.16 2324.71 63.11 o 1 5 2 20185.67 21823.35 572.71 o 3 5 2 3136.22 2963.70 80.02 o 5 5 2 2913.09 2919.40 79.41 o 7 5 2 10381.34 10077.84 332.38 o 9 5 2 772.48 773.96 32.47 o 11 5 2 787.75 810.92 33.54 o 13 5 2 214.41 251.98 22.24 o -16 6 2 480.88 525.36 48.97 o -14 6 2 340.17 351.54 24.01 o -12 6 2 335.01 355.55 19.88 o -10 6 2 221.19 218.29 14.83 o -8 6 2 3635.95 3279.21 110.82 o -6 6 2 1539.21 1409.13 44.64 o -4 6 2 2047.57 1929.40 59.51 o -2 6 2 2001.47 2006.82 49.90 o 0 6 2 483.11 426.79 14.57 o 2 6 2 852.99 837.62 24.92 o 4 6 2 71.79 76.12 7.39 o 6 6 2 1759.13 1625.21 52.20 o 8 6 2 469.82 466.25 22.81 o 10 6 2 23.33 28.23 10.20 o 12 6 2 56.42 71.57 13.74 o -15 7 2 1338.46 1489.65 66.13 o -13 7 2 548.86 583.83 32.03 o -11 7 2 1099.34 1089.25 53.97 o -9 7 2 4799.45 4677.17 156.85 o -7 7 2 3656.58 3280.41 110.80 o -5 7 2 9550.97 9927.60 292.87 o -3 7 2 1580.14 1509.21 64.36 o -1 7 2 5247.35 4977.65 131.58 o 1 7 2 1516.83 1580.07 54.20 o 3 7 2 366.85 318.96 14.33 o 5 7 2 1147.17 1070.38 36.24 o 7 7 2 2178.15 2248.40 79.68 o 9 7 2 1327.35 1398.87 53.34 o 11 7 2 38.19 42.56 12.20 o -14 8 2 9.29 23.35 11.86 o -12 8 2 3.30 4.74 8.89 o -10 8 2 35.37 15.67 8.72 o -8 8 2 48.10 46.27 8.77 o -6 8 2 405.81 388.46 17.00 o -4 8 2 1.39 -0.67 5.09 o -2 8 2 318.73 308.11 14.12 o 0 8 2 773.09 787.55 32.23 o 2 8 2 149.33 154.67 9.97 o 4 8 2 925.62 891.96 31.26 o 6 8 2 39.77 45.99 8.77 o 8 8 2 370.71 416.60 27.28 o 10 8 2 5.43 -0.80 13.55 o -13 9 2 345.40 330.71 25.03 o -11 9 2 1012.29 1031.14 41.68 o -9 9 2 2246.54 2114.66 83.08 o -7 9 2 3685.33 3630.38 123.34 o -5 9 2 5690.15 5568.91 166.03 o -3 9 2 1006.84 1030.88 40.48 o -1 9 2 6427.54 6588.36 224.32 o 1 9 2 590.26 593.60 26.59 o 3 9 2 1112.52 1149.80 38.81 o 5 9 2 1453.80 1497.20 55.47 o 7 9 2 1685.78 1769.69 65.00 o 9 9 2 1535.11 1778.13 72.28 o -12 10 2 1.29 -0.81 12.03 o -10 10 2 46.94 52.26 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