#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:00 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180834 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016562.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_2016562_Fobs loop_ _publ_author_name 'Zhu, Li-Na' 'Gao, Shan' 'Huo, Li-Hua' _publ_section_title ; Bis{\m-(E)-2-[(2-pyridylamino)(2-pyridylimino)methyl]benzato}bis[acetatozinc(II)] tetrahydrate ; _journal_coeditor_code LN3090 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m182 _journal_page_last m184 _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 108.832 _cell_angle_gamma 90.000 _cell_length_a 13.7183 _cell_length_b 15.4333 _cell_length_c 20.5261 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.7707 _cod_data_source_file ln3090Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 633.53 _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 21932.92 23428.38 312.19 o 4 0 0 345022.44 324903.88 12967.20 o 6 0 0 13631.29 14096.24 208.45 o 8 0 0 27751.32 30143.17 534.05 o 10 0 0 3267.41 3264.35 67.70 o 12 0 0 2947.93 3002.82 92.90 o 14 0 0 2713.85 2905.37 92.78 o 16 0 0 33.42 54.66 36.30 o 3 1 0 11517.65 11799.48 95.27 o 5 1 0 16542.17 15934.38 162.01 o 7 1 0 590.92 653.17 44.46 o 9 1 0 10203.13 10061.32 118.37 o 11 1 0 8.38 19.50 18.94 o 13 1 0 3856.36 3763.64 69.58 o 15 1 0 458.93 566.64 36.77 o 2 2 0 5627.04 5659.69 38.04 o 4 2 0 153.87 225.83 7.78 o 6 2 0 20.95 44.58 8.19 o 8 2 0 180.38 242.84 13.69 o 10 2 0 6267.45 6022.37 82.26 o 12 2 0 18.92 6.10 15.55 o 14 2 0 3658.89 3722.53 76.68 o 16 2 0 54.45 22.23 25.30 o 1 3 0 220.77 260.41 6.14 o 3 3 0 154.83 119.23 5.12 o 5 3 0 136.56 119.57 8.71 o 7 3 0 310.60 342.42 12.41 o 9 3 0 8533.88 8358.49 97.07 o 11 3 0 420.62 434.21 23.05 o 13 3 0 1398.52 1474.57 46.48 o 15 3 0 1430.89 1512.80 52.73 o 0 4 0 30360.02 32780.41 365.98 o 2 4 0 628.44 735.03 6.86 o 4 4 0 451.37 450.41 9.63 o 6 4 0 4748.31 4613.36 46.56 o 8 4 0 317.51 395.07 15.96 o 10 4 0 761.74 822.81 28.28 o 12 4 0 91.51 70.89 18.74 o 14 4 0 1274.65 1245.19 45.59 o 16 4 0 20.01 30.85 27.04 o 1 5 0 30.27 40.07 2.79 o 3 5 0 73.95 122.74 5.00 o 5 5 0 67.56 54.92 7.78 o 7 5 0 1194.25 1249.63 22.46 o 9 5 0 680.93 700.53 28.07 o 11 5 0 135.26 136.35 25.07 o 13 5 0 224.20 212.11 29.30 o 15 5 0 18.24 0.95 20.13 o 0 6 0 60305.94 67984.35 1015.74 o 2 6 0 130.74 90.82 4.21 o 4 6 0 12380.72 12718.33 135.25 o 6 6 0 3084.13 3114.98 38.96 o 8 6 0 493.58 557.83 19.76 o 10 6 0 6333.29 6372.19 83.28 o 12 6 0 4.42 34.17 19.95 o 14 6 0 1142.79 1104.10 53.18 o 16 6 0 216.00 216.76 33.01 o 1 7 0 27819.10 30959.42 272.51 o 3 7 0 18331.99 19678.38 185.55 o 5 7 0 9825.98 9512.61 99.50 o 7 7 0 465.31 430.10 15.15 o 9 7 0 14122.64 14415.57 176.79 o 11 7 0 342.48 360.71 26.68 o 13 7 0 1486.07 1588.67 41.16 o 15 7 0 372.06 389.78 31.05 o 0 8 0 99235.09 104967.73 1906.77 o 2 8 0 1689.41 1929.97 15.10 o 4 8 0 25694.18 26927.35 295.32 o 6 8 0 23.07 37.94 7.77 o 8 8 0 7335.42 7427.68 71.63 o 10 8 0 2108.92 2081.39 39.34 o 12 8 0 1112.69 1180.57 36.60 o 14 8 0 2315.25 2438.70 61.11 o 1 9 0 11057.94 10920.94 86.76 o 3 9 0 759.00 615.30 10.47 o 5 9 0 7879.74 7787.87 81.15 o 7 9 0 41.17 74.23 10.26 o 9 9 0 9479.19 9679.28 147.98 o 11 9 0 52.85 69.95 11.18 o 13 9 0 2500.27 2613.12 64.63 o 15 9 0 1472.07 1626.52 60.40 o 0 10 0 35340.75 34900.98 539.60 o 2 10 0 530.44 520.63 9.22 o 4 10 0 1567.74 1403.89 16.90 o 6 10 0 488.22 511.88 20.56 o 8 10 0 540.22 580.71 15.70 o 10 10 0 1131.79 1145.77 35.07 o 12 10 0 71.05 74.23 11.39 o 14 10 0 3271.91 3520.28 87.59 o 1 11 0 2037.58 1934.91 21.93 o 3 11 0 1024.15 1056.20 17.39 o 5 11 0 1249.46 1229.84 18.68 o 7 11 0 689.70 733.64 18.28 o 9 11 0 33.48 39.69 13.97 o 11 11 0 753.54 779.46 48.09 o 13 11 0 245.96 202.57 53.24 o 0 12 0 1813.81 1659.20 60.29 o 2 12 0 199.89 161.97 6.95 o 4 12 0 41.40 39.25 7.97 o 6 12 0 56.98 58.18 8.83 o 8 12 0 421.84 397.74 18.34 o 10 12 0 558.11 570.16 27.54 o 12 12 0 0.68 11.54 13.56 o 1 13 0 749.30 699.34 15.84 o 3 13 0 451.61 474.10 13.31 o 5 13 0 260.46 277.15 12.85 o 7 13 0 341.17 362.62 14.34 o 9 13 0 86.53 124.56 15.20 o 11 13 0 12.20 26.11 9.54 o 0 14 0 161.27 224.88 18.68 o 2 14 0 34.36 28.54 7.58 o 4 14 0 79.97 91.89 9.60 o 6 14 0 1900.19 1862.07 35.73 o 8 14 0 211.95 229.46 16.19 o 10 14 0 153.53 111.97 19.45 o 12 14 0 14.40 8.48 17.78 o 1 15 0 1237.76 1124.47 26.77 o 3 15 0 2.62 11.44 7.59 o 5 15 0 2933.62 2888.83 41.03 o 7 15 0 11.78 13.04 8.45 o 9 15 0 1266.20 1250.75 40.10 o 11 15 0 23.49 29.99 17.93 o 0 16 0 4623.64 4343.93 78.72 o 2 16 0 2.72 2.45 8.22 o 4 16 0 1715.02 1694.36 28.81 o 6 16 0 338.38 308.64 14.08 o 8 16 0 1239.53 1202.62 48.57 o 10 16 0 234.18 235.99 22.53 o 1 17 0 1167.96 1218.46 24.02 o 3 17 0 203.48 194.35 15.56 o 5 17 0 1433.40 1320.39 23.98 o 7 17 0 41.28 33.24 11.77 o 0 18 0 2261.79 2325.09 62.76 o 2 18 0 5.58 20.18 11.46 o 4 18 0 468.41 518.09 21.96 o 6 18 0 191.59 197.76 15.56 o 1 19 0 366.48 376.21 15.19 o 3 19 0 21.84 11.24 10.10 o 5 19 0 251.05 223.92 18.76 o 0 20 0 880.66 873.06 31.95 o -17 1 1 219.59 219.49 36.32 o -15 1 1 50.49 28.47 26.42 o -13 1 1 1049.64 1089.75 45.32 o -11 1 1 3752.53 3599.16 56.74 o -9 1 1 2010.64 2051.17 36.67 o -7 1 1 11118.77 10547.29 104.59 o -5 1 1 867.26 1054.60 25.59 o -3 1 1 945.62 932.67 14.33 o 3 1 1 32208.72 33813.68 377.66 o 5 1 1 17788.85 18502.51 196.43 o 7 1 1 91.53 125.32 11.61 o 9 1 1 5384.34 5485.35 71.52 o 11 1 1 80.75 102.46 17.73 o 13 1 1 415.22 413.59 28.78 o 15 1 1 368.76 327.65 47.94 o -16 2 1 17.11 30.41 25.95 o -14 2 1 1865.76 1830.47 64.67 o -12 2 1 676.11 785.78 31.11 o -10 2 1 99.17 99.83 18.60 o -8 2 1 2524.80 2337.01 30.56 o -6 2 1 11470.32 12754.99 126.92 o -4 2 1 740.55 901.17 22.01 o -2 2 1 7068.08 7166.26 48.74 o 2 2 1 2045.32 1777.54 11.89 o 4 2 1 18298.83 18060.11 176.51 o 6 2 1 18442.13 19310.61 208.69 o 8 2 1 380.57 416.95 35.91 o 10 2 1 7057.00 6945.71 88.63 o 12 2 1 260.36 222.87 21.68 o 14 2 1 724.87 725.10 41.42 o 16 2 1 130.58 158.87 37.23 o -15 3 1 1.13 10.90 21.36 o -13 3 1 1844.18 1973.35 51.51 o -11 3 1 2245.36 2038.60 43.15 o -9 3 1 15056.51 14768.34 168.43 o -7 3 1 26.13 96.45 10.96 o -5 3 1 711.05 437.54 8.87 o -3 3 1 5980.00 6390.85 49.75 o -1 3 1 14338.77 15193.05 120.66 o 1 3 1 166.38 193.24 3.17 o 3 3 1 383.65 407.31 13.67 o 5 3 1 24081.96 24190.47 259.67 o 7 3 1 4024.71 4098.10 50.77 o 9 3 1 5848.37 5981.46 77.13 o 11 3 1 837.43 846.49 35.44 o 13 3 1 962.92 898.28 35.88 o 15 3 1 1113.65 1239.53 54.77 o -16 4 1 103.79 98.61 27.44 o -14 4 1 1791.96 1841.46 62.33 o -12 4 1 1236.56 1489.65 47.67 o -10 4 1 2733.72 2717.89 46.17 o -8 4 1 13908.28 13583.66 152.24 o -6 4 1 469.45 417.53 11.80 o -4 4 1 25405.45 26081.71 281.64 o -2 4 1 3878.41 4174.81 30.91 o 0 4 1 183319.94 174171.59 2627.62 o 2 4 1 277.09 397.47 7.89 o 4 4 1 8446.70 8397.53 79.82 o 6 4 1 6901.45 6835.52 71.98 o 8 4 1 57.75 55.71 11.72 o 10 4 1 2350.33 2450.38 42.04 o 12 4 1 69.21 70.63 19.39 o 14 4 1 1257.40 1354.74 47.36 o 16 4 1 261.94 287.61 28.97 o -15 5 1 36.25 28.31 22.10 o -13 5 1 900.71 1056.67 36.32 o -11 5 1 2214.68 2236.73 42.50 o -9 5 1 17938.68 17897.47 230.71 o -7 5 1 1501.72 1356.20 25.92 o -5 5 1 5446.98 4811.42 44.21 o -3 5 1 2684.93 2435.59 18.17 o -1 5 1 113.00 107.25 3.75 o 1 5 1 9530.84 9129.35 63.57 o 3 5 1 17337.34 18091.10 166.13 o 5 5 1 9200.06 8739.98 73.76 o 7 5 1 5809.94 5879.72 68.76 o 9 5 1 1757.35 1759.08 32.77 o 11 5 1 1833.06 1833.25 40.26 o 13 5 1 1117.55 1123.45 39.32 o 15 5 1 1561.07 1843.85 55.11 o -16 6 1 66.36 23.40 22.02 o -14 6 1 783.84 895.77 42.64 o -12 6 1 1403.11 1455.21 41.80 o -10 6 1 936.01 982.58 34.37 o -8 6 1 9302.07 9232.44 106.47 o -6 6 1 418.54 458.71 13.94 o -4 6 1 14912.66 14213.99 121.82 o -2 6 1 8130.35 8317.02 56.80 o 0 6 1 73575.39 75417.38 826.47 o 2 6 1 2368.62 2187.51 14.78 o 4 6 1 8988.46 9068.95 72.63 o 6 6 1 4349.49 4265.78 53.59 o 8 6 1 615.45 607.97 18.63 o 10 6 1 2227.46 2267.34 42.04 o 12 6 1 247.92 246.49 20.54 o 14 6 1 2120.66 2277.49 53.48 o -15 7 1 87.13 118.81 25.26 o -13 7 1 1318.12 1370.57 42.50 o -11 7 1 1183.86 1140.88 32.19 o -9 7 1 9756.77 9794.76 147.93 o -7 7 1 6450.90 6562.53 74.14 o -5 7 1 9986.37 9966.66 80.30 o -3 7 1 6213.21 5781.56 48.18 o -1 7 1 735.86 690.04 10.57 o 1 7 1 69042.94 72242.20 854.95 o 3 7 1 1127.93 1081.66 12.48 o 5 7 1 17065.94 17495.87 167.80 o 7 7 1 2572.65 2562.15 36.41 o 9 7 1 2343.70 2289.37 36.90 o 11 7 1 65.78 98.14 17.73 o 13 7 1 675.32 694.72 36.35 o 15 7 1 56.99 67.28 28.28 o -14 8 1 231.56 269.18 31.18 o -12 8 1 139.87 126.21 19.68 o -10 8 1 65.61 60.35 13.48 o -8 8 1 639.98 613.32 16.89 o -6 8 1 678.41 641.81 16.59 o -4 8 1 415.11 449.21 13.48 o -2 8 1 218.60 232.18 11.68 o 0 8 1 3984.36 3777.78 30.98 o 2 8 1 4173.09 4385.89 28.61 o 4 8 1 2357.20 2163.63 22.57 o 6 8 1 1372.01 1381.00 20.60 o 8 8 1 1016.27 1078.39 18.87 o 10 8 1 679.68 670.18 27.88 o 12 8 1 44.03 30.49 20.12 o 14 8 1 333.90 323.73 30.59 o -15 9 1 134.76 130.84 32.01 o -13 9 1 48.65 51.88 21.06 o -11 9 1 55.39 56.95 16.35 o -9 9 1 0.14 12.07 10.37 o -7 9 1 44.44 79.57 9.03 o -5 9 1 105.65 88.23 7.55 o -3 9 1 1900.48 1757.65 19.30 o -1 9 1 2.56 4.28 4.80 o 1 9 1 869.15 891.30 15.86 o 3 9 1 645.60 588.82 13.20 o 5 9 1 715.92 829.21 14.48 o 7 9 1 13.36 13.80 7.69 o 9 9 1 794.43 814.55 18.06 o 11 9 1 55.71 78.73 11.69 o 13 9 1 126.22 128.10 21.73 o -14 10 1 6.00 21.64 11.03 o -12 10 1 278.70 257.64 20.55 o -10 10 1 698.51 707.43 30.40 o -8 10 1 667.76 735.95 22.92 o -6 10 1 859.71 893.81 19.52 o -4 10 1 2585.13 2618.33 24.00 o -2 10 1 1300.37 1214.99 12.65 o 0 10 1 7674.63 8158.37 73.68 o 2 10 1 4002.71 3796.63 28.34 o 4 10 1 1444.98 1465.14 17.85 o 6 10 1 3233.32 3401.61 41.01 o 8 10 1 1321.73 1284.79 25.08 o 10 10 1 25.92 48.17 9.37 o 12 10 1 200.49 185.11 21.20 o 14 10 1 3.41 2.61 18.74 o -13 11 1 83.08 67.81 23.46 o -11 11 1 2511.64 2568.43 67.81 o -9 11 1 3466.73 3699.84 60.89 o -7 11 1 2353.75 2425.57 40.08 o -5 11 1 2857.62 2843.76 38.91 o -3 11 1 1715.39 1621.35 19.57 o -1 11 1 261.27 271.60 9.74 o 1 11 1 8935.88 8908.26 77.06 o 3 11 1 258.20 255.30 9.59 o 5 11 1 1614.16 1718.58 23.98 o 7 11 1 31.90 30.53 9.92 o 9 11 1 15.21 18.63 8.30 o 11 11 1 27.58 22.45 12.65 o 13 11 1 46.62 40.69 46.07 o -12 12 1 1006.21 1147.30 56.32 o -10 12 1 31.96 55.41 11.07 o -8 12 1 3217.43 3323.82 69.25 o -6 12 1 76.15 118.40 24.53 o -4 12 1 743.37 791.55 28.70 o -2 12 1 546.39 547.56 12.35 o 0 12 1 5970.90 5940.08 60.15 o 2 12 1 221.11 218.54 8.07 o 4 12 1 2696.44 2656.14 39.91 o 6 12 1 848.31 850.08 21.03 o 8 12 1 211.52 236.47 11.72 o 10 12 1 187.88 201.97 17.78 o 12 12 1 1.60 -4.35 16.31 o -13 13 1 1693.64 1826.19 60.45 o -11 13 1 787.35 753.51 61.44 o -9 13 1 9890.91 10209.91 205.00 o -7 13 1 354.73 361.96 19.93 o -5 13 1 1538.64 1576.60 28.81 o -3 13 1 501.94 540.58 12.58 o -1 13 1 13.17 21.00 11.67 o 1 13 1 4620.82 4627.50 50.07 o 3 13 1 1455.82 1473.28 21.58 o 5 13 1 7852.87 7612.87 92.63 o 7 13 1 934.86 907.49 24.15 o 9 13 1 1356.44 1460.70 46.45 o 11 13 1 951.80 1076.02 46.07 o -12 14 1 889.21 875.46 44.43 o -10 14 1 506.93 477.37 28.51 o -8 14 1 3766.06 3731.75 57.26 o -6 14 1 30.98 49.50 10.02 o -4 14 1 1348.66 1551.54 27.23 o -2 14 1 1821.19 1909.48 24.27 o 0 14 1 5316.35 5439.72 64.68 o 2 14 1 4188.60 4317.72 45.27 o 4 14 1 2083.65 2101.53 31.55 o 6 14 1 5324.30 5225.54 96.76 o 8 14 1 93.95 101.59 13.01 o 10 14 1 3386.91 3537.87 70.64 o -11 15 1 54.81 53.31 19.09 o -9 15 1 1361.10 1367.17 32.23 o -7 15 1 127.78 129.46 13.21 o -5 15 1 524.50 547.88 19.27 o -3 15 1 318.75 385.00 16.12 o -1 15 1 16.82 12.87 11.13 o 1 15 1 2298.07 2385.18 41.30 o 3 15 1 588.42 585.96 18.60 o 5 15 1 2373.99 2369.02 41.25 o 7 15 1 243.57 208.71 17.26 o 9 15 1 257.18 259.76 22.95 o -10 16 1 191.77 195.98 21.76 o -8 16 1 317.82 334.00 15.74 o -6 16 1 0.41 6.20 11.06 o -4 16 1 749.71 742.22 20.17 o -2 16 1 16.10 29.94 9.49 o 0 16 1 1209.70 1349.41 33.39 o 2 16 1 464.14 406.52 14.26 o 4 16 1 157.72 179.98 13.02 o 6 16 1 494.78 441.54 19.82 o 8 16 1 73.88 79.11 13.40 o -9 17 1 62.43 45.82 15.88 o -7 17 1 89.84 106.61 12.71 o -5 17 1 407.81 392.32 22.47 o -3 17 1 2.73 4.35 10.66 o -1 17 1 83.27 112.23 10.83 o 1 17 1 905.38 928.94 20.97 o 3 17 1 55.04 65.64 12.27 o 5 17 1 720.97 719.26 20.19 o 7 17 1 154.83 165.06 14.51 o -6 18 1 10.65 1.65 9.06 o -4 18 1 0.52 3.68 10.24 o -2 18 1 287.07 271.35 16.89 o 0 18 1 86.96 64.27 11.49 o 2 18 1 21.24 18.34 13.83 o 4 18 1 118.84 130.16 14.50 o 6 18 1 6.78 17.01 11.55 o -5 19 1 145.55 139.66 13.32 o -3 19 1 265.00 253.04 16.36 o -1 19 1 18.68 29.09 9.87 o 1 19 1 225.08 174.64 12.90 o 3 19 1 0.14 -0.37 10.79 o 5 19 1 249.87 268.47 18.22 o 0 20 1 25.66 29.10 10.80 o -16 0 2 1896.83 1933.26 86.48 o -14 0 2 1234.56 1344.96 76.18 o -12 0 2 6314.42 6461.77 148.26 o -10 0 2 79.80 116.40 24.63 o -8 0 2 84889.26 89586.54 2210.13 o -6 0 2 74448.70 79787.50 1845.33 o -4 0 2 401363.03 354978.47 14736.07 o -2 0 2 15801.35 16564.07 194.33 o 2 0 2 17024.16 18444.01 238.06 o 4 0 2 50676.33 58358.03 1158.30 o 6 0 2 6709.67 6885.09 92.78 o 8 0 2 2937.41 3085.11 67.56 o 10 0 2 9971.71 10017.69 174.26 o 12 0 2 136.93 154.78 36.95 o 14 0 2 1613.35 1795.81 91.70 o 16 0 2 179.27 162.14 55.64 o -17 1 2 1286.62 1463.81 60.21 o -15 1 2 176.47 213.15 30.48 o -13 1 2 690.89 834.96 34.94 o -11 1 2 9381.88 9300.60 131.88 o -9 1 2 21150.12 21325.39 251.78 o -7 1 2 51961.16 56666.41 823.77 o -5 1 2 9109.16 9712.89 94.03 o -3 1 2 94370.51 95099.20 1574.82 o 1 1 2 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