#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204082.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_2204082_Fobs loop_ _publ_author_name 'Gao, Dong-Zhao' 'Zhu, Shou-Rong' 'Lin, Hua-Kuan' _publ_section_title ; A new zinc(II) complex with a peptide ligand: aqua{N,N-bis[2-(2-pyridyl)methyl]pyridine-2,6-dicarboxamide}dichlorozinc(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1038 _journal_page_last m1039 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.657 _cell_angle_gamma 90.000 _cell_length_a 9.2105 _cell_length_b 18.3942 _cell_length_c 13.2153 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file su6118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040503B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 25462.11 25396.00 873.41 o 4 0 0 961.62 988.10 66.32 o 6 0 0 933.63 1491.96 125.07 o 8 0 0 15.38 49.14 63.28 o 10 0 0 145.70 259.60 87.96 o 1 1 0 9831.12 11563.08 1206.74 o 2 1 0 18614.92 19349.54 924.32 o 3 1 0 3680.95 3587.11 98.62 o 4 1 0 12408.35 11954.81 301.49 o 5 1 0 79.29 51.94 24.60 o 6 1 0 5074.49 4942.19 171.01 o 7 1 0 413.85 384.35 62.59 o 8 1 0 241.19 324.90 60.54 o 9 1 0 158.64 116.60 52.83 o 10 1 0 2.39 -56.09 77.89 o 1 2 0 18565.05 18211.72 626.56 o 2 2 0 6176.36 6430.00 206.51 o 3 2 0 785.56 876.46 41.81 o 4 2 0 1254.01 1371.75 50.26 o 5 2 0 33.41 40.41 29.36 o 6 2 0 4.19 198.82 61.78 o 7 2 0 3.39 19.25 44.94 o 8 2 0 1999.12 1724.97 104.62 o 9 2 0 329.56 269.10 60.78 o 10 2 0 442.36 404.68 64.83 o 1 3 0 175.95 184.86 27.84 o 2 3 0 6.84 32.89 28.29 o 3 3 0 1115.53 1120.84 50.32 o 4 3 0 3.13 -20.83 22.23 o 5 3 0 5996.34 5529.23 152.18 o 6 3 0 249.08 214.26 45.55 o 7 3 0 387.66 372.91 69.33 o 8 3 0 28.58 107.27 47.42 o 9 3 0 37.00 48.53 56.60 o 10 3 0 82.37 74.50 56.54 o 0 4 0 11952.98 12426.01 606.92 o 1 4 0 567.11 505.57 32.47 o 2 4 0 278.41 312.33 21.84 o 3 4 0 23.22 43.10 17.50 o 4 4 0 706.89 760.30 37.80 o 5 4 0 12.26 48.93 62.50 o 6 4 0 88.13 52.22 36.92 o 7 4 0 122.50 91.08 44.93 o 8 4 0 37.74 79.77 46.49 o 9 4 0 106.91 139.32 73.71 o 10 4 0 30.14 115.18 55.54 o 1 5 0 6493.61 6737.07 152.02 o 2 5 0 1607.93 1409.53 42.01 o 3 5 0 1209.74 1237.42 39.55 o 4 5 0 3837.23 3780.99 94.97 o 5 5 0 225.46 206.82 33.91 o 6 5 0 1119.50 1005.74 54.94 o 7 5 0 73.43 168.21 81.43 o 8 5 0 167.83 171.37 47.07 o 9 5 0 1280.52 1220.71 82.18 o 10 5 0 81.57 216.84 62.71 o 0 6 0 3837.95 3665.44 199.76 o 1 6 0 2621.83 2737.80 73.13 o 2 6 0 9407.30 9318.61 209.95 o 3 6 0 76.50 57.07 20.15 o 4 6 0 102.91 134.28 23.26 o 5 6 0 147.81 132.70 31.99 o 6 6 0 24.10 67.40 40.44 o 7 6 0 801.50 648.25 61.23 o 8 6 0 337.64 384.81 55.63 o 9 6 0 128.31 144.57 48.57 o 1 7 0 1880.47 1816.10 53.87 o 2 7 0 136.04 95.50 19.47 o 3 7 0 4093.83 3902.05 97.75 o 4 7 0 7879.36 7664.78 179.88 o 5 7 0 1418.31 1409.93 61.31 o 6 7 0 2746.18 2653.16 92.92 o 7 7 0 171.65 134.55 46.11 o 8 7 0 799.36 692.25 63.35 o 9 7 0 34.83 71.31 50.25 o 0 8 0 4638.70 4813.74 262.72 o 1 8 0 8701.93 8923.66 261.52 o 2 8 0 12160.74 12230.18 274.14 o 3 8 0 605.27 557.75 31.30 o 4 8 0 1339.66 1369.20 48.55 o 5 8 0 154.04 168.24 35.78 o 6 8 0 531.31 521.07 46.99 o 7 8 0 341.79 404.71 75.74 o 8 8 0 112.99 103.19 45.83 o 9 8 0 211.86 211.03 53.21 o 1 9 0 1.62 17.02 21.28 o 2 9 0 758.26 678.63 30.04 o 3 9 0 2187.51 1942.49 58.87 o 4 9 0 1027.93 982.00 42.64 o 5 9 0 2378.57 2267.80 82.93 o 6 9 0 420.80 415.55 43.06 o 7 9 0 1486.00 1451.68 81.99 o 8 9 0 220.13 287.75 53.76 o 9 9 0 33.91 50.48 49.10 o 0 10 0 59.47 52.50 68.59 o 1 10 0 7964.82 8436.58 250.85 o 2 10 0 704.40 700.50 31.66 o 3 10 0 3266.31 3251.97 87.53 o 4 10 0 79.20 100.23 28.57 o 5 10 0 106.16 137.46 36.09 o 6 10 0 184.01 135.34 38.96 o 7 10 0 3.18 57.28 43.78 o 8 10 0 20.75 10.34 62.16 o 9 10 0 58.08 142.76 70.24 o 1 11 0 1072.12 1052.12 72.63 o 2 11 0 9.65 19.50 27.19 o 3 11 0 643.16 628.95 43.79 o 4 11 0 738.06 724.82 54.45 o 5 11 0 814.69 816.35 61.40 o 6 11 0 75.23 51.10 45.81 o 7 11 0 695.20 643.08 63.61 o 8 11 0 11.66 -29.88 63.84 o 0 12 0 225.63 197.80 89.06 o 1 12 0 14.48 55.06 58.11 o 2 12 0 2639.63 2757.68 89.14 o 3 12 0 798.60 826.74 47.93 o 4 12 0 203.07 227.20 47.19 o 5 12 0 697.48 733.58 62.67 o 6 12 0 27.01 59.40 46.08 o 7 12 0 45.59 22.66 83.58 o 8 12 0 151.46 148.50 62.64 o 1 13 0 308.94 361.84 128.39 o 2 13 0 43.04 12.30 52.05 o 3 13 0 587.52 630.42 63.86 o 4 13 0 38.25 11.13 49.00 o 5 13 0 15.90 21.66 41.26 o 6 13 0 234.05 306.24 72.79 o 7 13 0 95.99 90.86 53.21 o 8 13 0 164.64 327.16 72.01 o 0 14 0 100.30 96.01 96.09 o 1 14 0 1855.97 2063.58 119.60 o 2 14 0 177.15 152.96 55.22 o 3 14 0 552.05 516.03 62.93 o 4 14 0 619.85 698.08 71.22 o 5 14 0 193.38 172.97 70.73 o 6 14 0 375.16 294.81 78.80 o 7 14 0 122.30 -38.99 65.82 o 1 15 0 382.92 470.14 75.79 o 2 15 0 37.65 31.92 53.82 o 3 15 0 1435.65 1437.93 84.55 o 4 15 0 11.06 -60.92 44.79 o 5 15 0 807.89 893.56 96.36 o 6 15 0 227.28 143.67 77.54 o 7 15 0 347.65 324.50 76.38 o 0 16 0 289.41 149.91 100.39 o 1 16 0 1624.88 1728.25 90.48 o 2 16 0 187.20 209.58 54.55 o 3 16 0 1959.02 2044.81 101.53 o 4 16 0 76.88 54.00 53.68 o 5 16 0 179.67 69.37 73.04 o 6 16 0 408.18 379.66 91.21 o 7 16 0 30.34 -67.47 69.02 o 1 17 0 35.14 31.79 52.47 o 2 17 0 200.08 177.12 68.25 o 3 17 0 208.47 228.19 59.84 o 4 17 0 33.93 110.05 51.57 o 5 17 0 1378.44 1421.44 142.92 o 6 17 0 5.38 -16.58 72.72 o 0 18 0 10.56 109.53 104.14 o 1 18 0 629.98 767.01 69.56 o 2 18 0 75.86 46.00 53.44 o 3 18 0 260.04 312.21 60.81 o 4 18 0 25.46 -36.35 66.38 o 5 18 0 99.61 6.11 72.00 o 1 19 0 69.64 66.45 54.68 o 2 19 0 146.70 82.43 59.31 o 3 19 0 219.17 149.46 57.38 o 4 19 0 32.09 -51.10 98.35 o 5 19 0 184.14 227.80 80.47 o 0 20 0 148.41 130.31 105.70 o 1 20 0 45.84 9.00 57.89 o 2 20 0 19.62 -49.35 51.89 o 3 20 0 60.96 18.85 71.94 o 4 20 0 7.92 -73.43 80.54 o 1 21 0 54.05 95.70 53.44 o 2 21 0 102.73 87.03 55.60 o -9 0 1 785.18 689.81 106.48 o -7 0 1 7798.82 7225.03 407.09 o -5 0 1 10208.20 9994.54 369.66 o -3 0 1 796.15 1016.65 61.63 o -1 0 1 876.69 1042.53 59.45 o 1 0 1 731.59 555.99 40.00 o 3 0 1 16616.08 15770.61 794.80 o 5 0 1 4228.14 3649.61 143.76 o 7 0 1 1108.30 1117.37 123.12 o 9 0 1 18.35 199.21 84.92 o -10 1 1 237.20 195.98 59.65 o -9 1 1 229.12 258.26 58.44 o -8 1 1 88.75 24.41 46.96 o -7 1 1 19.73 835.19 144.13 o -6 1 1 350.17 541.31 138.82 o -5 1 1 5079.01 4923.42 194.47 o -4 1 1 1583.39 1450.59 50.41 o -3 1 1 19492.99 19967.79 742.42 o -2 1 1 216.09 184.45 22.76 o -1 1 1 8489.73 8917.92 358.50 o 1 1 1 2634.83 2689.63 210.17 o 2 1 1 1118.33 1008.66 37.87 o 3 1 1 6370.69 6576.76 206.93 o 4 1 1 106.51 64.60 35.52 o 6 1 1 178.26 106.75 75.04 o 7 1 1 812.36 857.38 86.68 o 8 1 1 888.35 886.78 77.31 o 9 1 1 1535.39 1396.09 101.40 o 10 1 1 168.56 217.10 59.65 o -10 2 1 494.28 472.51 69.30 o -9 2 1 340.16 336.23 58.24 o -8 2 1 899.92 857.44 63.68 o -7 2 1 1225.77 1214.03 84.10 o -6 2 1 1109.55 1120.28 73.55 o -5 2 1 6389.47 5905.23 159.74 o -4 2 1 83.73 132.42 45.33 o -3 2 1 1610.93 1846.05 125.49 o -2 2 1 433.47 551.18 52.56 o -1 2 1 1904.57 1865.89 60.01 o 0 2 1 4144.41 3809.22 137.13 o 1 2 1 2687.48 2918.42 140.53 o 2 2 1 3281.83 3198.50 79.78 o 3 2 1 11802.00 11235.19 282.72 o 4 2 1 5903.83 5815.71 156.33 o 5 2 1 1473.11 1402.65 84.49 o 6 2 1 15.65 -25.46 44.94 o 7 2 1 1860.67 1809.73 148.78 o 8 2 1 284.16 420.12 166.48 o 9 2 1 282.93 332.46 65.79 o 10 2 1 57.08 104.29 103.08 o -10 3 1 16.88 45.80 52.15 o -9 3 1 127.64 113.37 52.71 o -8 3 1 182.27 472.34 177.75 o -7 3 1 35.56 253.23 132.45 o -6 3 1 1437.18 1633.74 81.27 o -5 3 1 141.80 159.92 32.97 o -4 3 1 7205.61 6801.70 178.45 o -3 3 1 1117.76 1178.75 44.40 o -2 3 1 32215.39 32128.91 898.87 o -1 3 1 781.57 866.03 27.45 o 0 3 1 26307.30 25312.71 617.27 o 1 3 1 2492.44 2493.37 75.44 o 2 3 1 8589.80 8861.40 224.51 o 3 3 1 2164.70 2125.39 57.70 o 4 3 1 3.68 39.57 41.25 o 5 3 1 2761.29 2875.19 91.81 o 6 3 1 7.56 -71.58 47.72 o 7 3 1 65.22 107.09 63.94 o 8 3 1 22.68 56.52 52.89 o 9 3 1 5.07 -43.15 47.05 o -10 4 1 6.02 119.84 56.95 o -9 4 1 28.41 30.50 46.60 o -8 4 1 1533.43 1412.41 81.96 o -7 4 1 629.37 580.50 58.61 o -6 4 1 951.53 1024.09 89.17 o -5 4 1 33.24 47.71 36.44 o -4 4 1 140.92 203.18 27.30 o -3 4 1 1193.03 1369.80 49.05 o -2 4 1 70020.23 73737.43 1782.87 o -1 4 1 6.56 10.19 18.76 o 0 4 1 10954.68 10297.05 278.55 o 1 4 1 1637.82 1725.12 68.55 o 2 4 1 2908.37 2863.66 71.97 o 3 4 1 2.12 5.48 17.43 o 4 4 1 26.69 19.13 26.38 o 5 4 1 883.01 1082.07 84.85 o 6 4 1 977.13 999.24 67.22 o 7 4 1 37.12 63.89 47.90 o 8 4 1 172.52 179.33 49.20 o 9 4 1 17.08 32.03 93.16 o -10 5 1 34.10 -32.23 49.73 o -9 5 1 6.14 81.93 47.08 o -8 5 1 2.51 32.67 41.83 o -7 5 1 210.95 447.74 222.25 o -6 5 1 810.08 755.88 48.52 o -5 5 1 4299.69 4174.93 121.46 o -4 5 1 1848.72 1722.60 51.49 o -3 5 1 887.95 783.34 30.88 o -2 5 1 2284.99 2207.35 79.92 o -1 5 1 64354.34 67812.95 1641.15 o 0 5 1 5287.80 5214.34 133.17 o 1 5 1 152.64 164.81 19.03 o 2 5 1 1322.39 1315.14 41.07 o 3 5 1 417.57 464.51 26.09 o 4 5 1 0.06 -24.87 21.69 o 5 5 1 8.72 28.96 31.98 o 6 5 1 13.48 33.51 34.80 o 7 5 1 407.78 383.32 52.60 o 8 5 1 76.10 88.65 49.18 o 9 5 1 4.94 107.58 53.32 o -10 6 1 86.05 75.40 49.97 o -9 6 1 276.59 193.27 48.54 o -8 6 1 176.57 208.13 48.37 o -7 6 1 2376.31 2397.16 107.14 o -6 6 1 27.92 5.29 34.86 o -5 6 1 2438.04 2183.24 75.85 o -4 6 1 1354.46 1327.65 44.43 o -3 6 1 1934.29 1954.66 55.15 o -2 6 1 1531.53 1598.80 46.08 o -1 6 1 6718.17 7467.04 188.55 o 0 6 1 16.72 20.75 14.36 o 1 6 1 4105.28 3878.22 92.69 o 2 6 1 267.34 298.61 23.28 o 3 6 1 4231.96 4186.23 103.71 o 4 6 1 23.44 -32.42 21.61 o 5 6 1 4284.44 4330.59 128.25 o 6 6 1 194.17 184.71 39.72 o 7 6 1 873.71 849.54 66.40 o 8 6 1 87.22 74.89 45.44 o 9 6 1 328.90 345.60 57.78 o -9 7 1 3.97 156.35 105.28 o -8 7 1 141.64 161.97 47.24 o -7 7 1 1082.10 1158.60 73.26 o -6 7 1 113.40 126.45 38.47 o -5 7 1 1161.00 1158.92 55.14 o -4 7 1 2067.57 1909.40 57.38 o -3 7 1 12784.53 12937.91 290.28 o -2 7 1 2133.64 2058.34 55.76 o -1 7 1 5820.16 5950.14 177.93 o 0 7 1 1423.52 1524.22 62.66 o 1 7 1 2306.34 2197.42 57.74 o 2 7 1 7585.45 7766.24 178.47 o 3 7 1 821.63 880.49 36.32 o 4 7 1 811.43 756.84 36.34 o 5 7 1 165.79 170.80 36.20 o 6 7 1 460.18 418.56 44.06 o 7 7 1 602.89 652.34 60.70 o 8 7 1 28.17 51.97 46.35 o 9 7 1 227.54 222.65 53.28 o -9 8 1 540.04 550.53 63.28 o -8 8 1 294.84 332.07 52.66 o -7 8 1 272.43 324.44 71.65 o -6 8 1 3195.73 3007.12 100.91 o -5 8 1 774.29 795.61 47.28 o -4 8 1 1717.92 1585.27 52.35 o -3 8 1 1545.03 1676.25 51.69 o -2 8 1 865.91 817.23 31.87 o -1 8 1 55.39 77.78 21.73 o 0 8 1 9593.46 9702.74 282.62 o 1 8 1 3248.72 3238.19 83.28 o 2 8 1 6092.62 6109.90 143.84 o 3 8 1 3041.31 2777.89 75.64 o 4 8 1 2740.08 2691.20 76.93 o 5 8 1 4604.30 4308.36 129.37 o 6 8 1 174.78 152.83 40.39 o 7 8 1 107.21 117.55 47.63 o 8 8 1 163.11 152.32 52.40 o 9 8 1 180.44 202.34 59.85 o -9 9 1 81.08 196.66 81.56 o -8 9 1 15.76 22.28 45.13 o -7 9 1 625.37 612.90 55.83 o -6 9 1 30.41 24.27 37.07 o -5 9 1 324.45 321.55 37.77 o -4 9 1 3454.57 3162.80 86.34 o -3 9 1 2344.43 2176.38 63.75 o -2 9 1 15776.69 16273.54 361.87 o -1 9 1 567.91 532.37 33.28 o 0 9 1 4591.88 4667.66 182.72 o 1 9 1 914.89 832.33 31.39 o 2 9 1 862.90 862.73 35.86 o 3 9 1 2672.42 2712.51 75.64 o 4 9 1 987.05 1002.55 44.22 o 5 9 1 255.81 286.17 41.39 o 6 9 1 41.56 -1.32 38.32 o 7 9 1 1272.12 1235.41 76.80 o 8 9 1 417.57 389.49 56.62 o 9 9 1 586.00 615.36 114.53 o -9 10 1 1.78 38.47 61.43 o -8 10 1 394.90 428.73 73.96 o -7 10 1 93.38 43.29 52.94 o -6 10 1 2068.72 1997.79 79.64 o -5 10 1 77.65 23.95 33.91 o -4 10 1 1034.92 1008.28 44.43 o -3 10 1 322.92 315.99 28.03 o -2 10 1 1220.58 1335.57 43.84 o -1 10 1 321.88 285.34 25.59 o 0 10 1 344.61 293.60 52.13 o 1 10 1 327.41 329.99 21.04 o 2 10 1 7648.84 7498.26 175.67 o 3 10 1 538.68 530.53 33.81 o 4 10 1 3689.47 3593.68 97.65 o 5 10 1 1258.02 1209.43 59.96 o 6 10 1 489.44 519.59 47.65 o 7 10 1 617.97 643.16 62.31 o 8 10 1 179.87 254.24 73.27 o -9 11 1 15.97 54.81 151.67 o -8 11 1 110.95 109.49 62.63 o -7 11 1 0.54 -31.43 49.58 o -6 11 1 91.91 112.03 46.91 o -5 11 1 24.54 -38.23 42.00 o -4 11 1 1100.01 1168.40 57.17 o -3 11 1 1331.75 1351.55 58.06 o -2 11 1 629.29 575.63 38.00 o -1 11 1 84.80 92.20 29.57 o 0 11 1 2693.94 2651.38 144.02 o 1 11 1 1672.60 1682.68 59.51 o 2 11 1 2284.92 2209.38 75.62 o 3 11 1 6.39 -10.55 33.29 o 4 11 1 1.95 66.32 34.82 o 5 11 1 3.00 -23.57 50.98 o 6 11 1 782.27 758.93 61.87 o 7 11 1 32.38 18.10 59.39 o 8 11 1 440.96 435.31 76.74 o -8 12 1 117.09 138.46 64.24 o -7 12 1 92.62 71.06 45.96 o -6 12 1 101.16 92.31 59.23 o -5 12 1 11.26 -17.64 40.42 o -4 12 1 189.77 163.85 37.33 o -3 12 1 59.40 66.29 31.32 o -2 12 1 4.42 4.54 26.46 o -1 12 1 353.43 388.72 95.54 o 0 12 1 72.04 107.94 57.47 o 1 12 1 327.35 342.00 72.78 o 2 12 1 328.96 375.88 35.39 o 3 12 1 429.66 448.31 40.71 o 4 12 1 660.94 684.50 47.41 o 5 12 1 207.82 160.68 45.05 o 6 12 1 235.00 249.03 70.16 o 7 12 1 9.86 -36.75 53.42 o 8 12 1 8.90 149.41 87.03 o -8 13 1 114.91 158.35 61.77 o -7 13 1 655.00 657.41 62.50 o -6 13 1 58.91 20.79 42.86 o -5 13 1 139.81 120.26 43.90 o -4 13 1 50.71 71.31 57.67 o -3 13 1 1151.69 1146.80 74.50 o -2 13 1 54.28 66.16 53.88 o -1 13 1 1235.23 1306.97 94.96 o 0 13 1 328.52 365.46 68.60 o 1 13 1 868.08 932.52 66.33 o 2 13 1 68.48 49.06 47.89 o 3 13 1 156.37 136.48 52.31 o 4 13 1 70.30 62.35 46.65 o 5 13 1 78.98 102.26 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