#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/34/2013453.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_2013453_Fobs loop_ _publ_author_name 'Zhang, Hong-Tao' 'You, Xiao-Zeng' _publ_section_title ; A one-dimensional zigzag coordination polymer of diaqua(pyridine-2,3-dicarboxylato)cobalt(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m313 _journal_page_last m314 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.950 _cell_angle_gamma 90.000 _cell_length_a 7.7200 _cell_length_b 15.6200 _cell_length_c 7.8100 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file gd1261Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.68 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3580.29 3298.82 42.46 o 3 0 0 1735.69 2002.83 41.31 o 4 0 0 17.31 16.45 10.90 o 5 0 0 211.26 220.98 10.22 o 6 0 0 1411.39 1470.15 39.31 o 7 0 0 1098.70 1077.47 31.96 o 8 0 0 222.75 232.46 15.38 o 1 1 0 1636.24 1676.81 22.06 o 2 1 0 1301.84 1245.12 27.02 o 3 1 0 2.30 10.57 8.01 o 4 1 0 72.96 72.11 6.50 o 5 1 0 274.14 292.74 11.09 o 6 1 0 327.53 309.62 13.40 o 7 1 0 0.42 10.72 18.08 o 8 1 0 173.20 186.17 13.40 o 1 2 0 742.86 704.74 15.90 o 2 2 0 355.83 404.93 12.03 o 3 2 0 52.22 62.46 4.89 o 4 2 0 1687.93 1612.72 45.01 o 5 2 0 1.63 2.87 12.83 o 6 2 0 1945.19 1935.53 44.66 o 7 2 0 832.64 889.80 25.23 o 8 2 0 59.09 82.36 10.96 o 1 3 0 7350.50 7332.19 54.25 o 2 3 0 182.55 131.98 5.39 o 3 3 0 153.32 178.38 7.07 o 4 3 0 879.64 898.65 24.86 o 5 3 0 4483.85 4538.81 85.45 o 6 3 0 1687.33 1630.56 42.20 o 7 3 0 81.55 72.29 10.90 o 8 3 0 479.70 468.03 19.99 o 0 4 0 4162.96 4152.31 41.53 o 1 4 0 4276.14 4369.93 46.36 o 2 4 0 653.58 695.67 16.34 o 3 4 0 538.35 581.35 17.53 o 4 4 0 1850.01 2024.06 51.17 o 5 4 0 175.14 199.66 10.35 o 6 4 0 68.83 72.03 9.40 o 7 4 0 11.96 2.22 21.06 o 8 4 0 0.63 23.58 19.80 o 1 5 0 25818.00 21127.47 461.88 o 2 5 0 1666.18 1580.39 35.37 o 3 5 0 2.98 17.23 4.37 o 4 5 0 25.93 28.78 5.59 o 5 5 0 2642.19 2521.42 67.07 o 6 5 0 1105.79 1120.71 36.02 o 7 5 0 31.14 38.29 24.58 o 8 5 0 150.70 164.59 13.84 o 0 6 0 1282.52 1391.85 29.82 o 1 6 0 5595.49 5702.20 62.48 o 2 6 0 962.27 1062.57 31.09 o 3 6 0 717.43 658.92 19.99 o 4 6 0 68.23 63.15 6.83 o 5 6 0 118.46 118.45 9.40 o 6 6 0 506.31 518.52 16.77 o 7 6 0 561.93 556.09 19.45 o 1 7 0 6638.53 6627.50 72.66 o 2 7 0 1954.47 1929.50 43.62 o 3 7 0 170.51 169.09 7.94 o 4 7 0 11.08 12.36 6.18 o 5 7 0 259.21 259.04 12.01 o 6 7 0 214.86 198.66 12.81 o 7 7 0 2.38 11.86 20.80 o 0 8 0 9835.99 9807.56 92.15 o 1 8 0 1277.71 1212.91 34.65 o 2 8 0 2027.83 2082.76 47.40 o 3 8 0 1869.90 1912.05 49.84 o 4 8 0 660.13 671.85 19.75 o 5 8 0 245.74 241.08 11.96 o 6 8 0 493.51 467.12 17.16 o 7 8 0 1410.90 1439.26 47.88 o 1 9 0 1271.94 1273.06 38.13 o 2 9 0 705.39 731.17 22.47 o 3 9 0 181.73 175.36 8.75 o 4 9 0 6.20 -1.41 13.38 o 5 9 0 143.11 135.03 10.90 o 6 9 0 10.17 10.83 20.43 o 7 9 0 69.15 71.05 11.49 o 0 10 0 2449.58 2450.09 54.19 o 1 10 0 106.09 89.84 6.94 o 2 10 0 1602.09 1593.82 47.25 o 3 10 0 1462.95 1469.41 34.94 o 4 10 0 765.37 775.63 22.65 o 5 10 0 51.51 59.00 8.94 o 6 10 0 611.01 608.04 19.21 o 7 10 0 901.55 879.55 28.37 o 1 11 0 389.57 383.30 11.49 o 2 11 0 1818.88 1867.63 53.47 o 3 11 0 3.88 3.05 15.51 o 4 11 0 767.84 774.74 23.93 o 5 11 0 419.27 475.08 16.40 o 6 11 0 249.74 252.98 14.92 o 0 12 0 568.23 564.25 15.51 o 1 12 0 692.93 679.65 19.58 o 2 12 0 26.38 20.86 15.18 o 3 12 0 418.56 408.36 14.23 o 4 12 0 245.69 243.25 12.38 o 5 12 0 25.80 36.46 22.80 o 6 12 0 0.75 -22.45 22.45 o 1 13 0 1010.57 1020.41 31.24 o 2 13 0 1664.41 1636.17 39.87 o 3 13 0 210.87 195.46 11.68 o 4 13 0 185.95 192.80 12.38 o 5 13 0 831.74 889.47 25.97 o 0 14 0 382.63 393.48 13.57 o 1 14 0 189.57 169.70 10.44 o 2 14 0 3.57 -12.03 17.77 o 3 14 0 121.34 115.32 9.72 o 4 14 0 21.83 -6.07 18.86 o 5 14 0 44.83 43.94 10.31 o 1 15 0 743.49 712.59 20.80 o 2 15 0 507.61 518.26 16.58 o 3 15 0 2.43 16.64 15.58 o 4 15 0 88.59 25.23 25.02 o 0 16 0 1384.36 1315.50 40.03 o 1 16 0 608.93 620.94 18.47 o 2 16 0 75.58 73.53 10.35 o 3 16 0 754.86 705.13 21.12 o 4 16 0 139.69 141.40 12.14 o 1 17 0 38.60 44.81 8.92 o 2 17 0 131.83 112.77 11.62 o 3 17 0 57.27 48.75 11.20 o 0 18 0 442.12 432.49 17.06 o 1 18 0 136.23 128.50 12.14 o 2 18 0 41.16 14.71 25.45 o -8 1 1 21.27 14.44 19.58 o -7 1 1 1243.45 1196.83 39.22 o -6 1 1 4104.50 3814.01 84.91 o -5 1 1 312.03 312.49 10.55 o -4 1 1 2475.27 2516.16 51.77 o -3 1 1 2187.64 2136.81 40.85 o -2 1 1 1047.30 964.54 22.97 o -1 1 1 9.80 17.90 2.13 o 0 1 1 1738.89 1702.65 30.48 o 1 1 1 7994.95 7686.22 59.69 o 2 1 1 1647.17 1543.37 33.63 o 3 1 1 4971.71 4951.67 70.31 o 4 1 1 3082.48 3143.34 64.59 o 5 1 1 38.31 34.81 7.68 o 6 1 1 24.25 33.35 7.92 o 7 1 1 1107.52 1112.77 33.00 o -8 2 1 7.33 -19.56 19.56 o -7 2 1 2.09 28.26 18.73 o -6 2 1 151.17 171.18 10.22 o -5 2 1 822.55 748.42 20.27 o -4 2 1 937.51 883.29 23.21 o -3 2 1 828.96 831.67 18.77 o -2 2 1 169.29 180.82 5.55 o -1 2 1 5704.09 5605.51 43.31 o 0 2 1 15.49 18.47 1.70 o 1 2 1 6922.13 6873.51 58.10 o 2 2 1 8003.14 7777.52 75.55 o 3 2 1 2496.80 2459.14 50.73 o 4 2 1 45.48 49.12 6.37 o 5 2 1 650.42 614.72 17.64 o 6 2 1 419.92 417.39 15.10 o 7 2 1 71.65 85.45 10.62 o -8 3 1 52.67 39.94 10.86 o -7 3 1 1.74 1.22 8.53 o -6 3 1 1159.38 1189.17 34.28 o -5 3 1 5.73 8.16 13.73 o -4 3 1 1165.42 1057.54 24.89 o -3 3 1 277.24 245.08 7.33 o -2 3 1 1949.53 1949.77 33.98 o -1 3 1 222.28 220.65 6.40 o 0 3 1 4508.67 4499.65 59.03 o 1 3 1 772.96 825.21 21.82 o 2 3 1 2956.07 3025.65 49.08 o 3 3 1 72.90 68.48 6.09 o 4 3 1 1439.59 1453.42 32.91 o 5 3 1 2.40 22.78 15.08 o 6 3 1 187.04 161.44 12.53 o 7 3 1 125.84 100.89 11.09 o -8 4 1 403.86 439.14 17.82 o -7 4 1 255.67 290.63 14.18 o -6 4 1 538.49 539.23 15.73 o -5 4 1 8213.53 8401.37 111.81 o -4 4 1 4680.13 4558.38 72.53 o -3 4 1 1046.15 1108.66 32.35 o -2 4 1 2607.15 2559.53 40.61 o -1 4 1 582.35 554.61 12.70 o 0 4 1 9376.24 9745.56 72.16 o 1 4 1 2368.18 2450.40 38.87 o 2 4 1 9179.05 9026.51 86.06 o 3 4 1 4514.69 4450.57 70.22 o 4 4 1 825.87 844.57 26.80 o 5 4 1 1509.34 1532.77 38.85 o 6 4 1 707.73 725.23 22.15 o 7 4 1 132.51 136.72 11.62 o -8 5 1 92.57 106.44 11.81 o -7 5 1 231.28 205.79 12.83 o -6 5 1 180.73 175.79 10.75 o -5 5 1 342.47 354.85 12.40 o -4 5 1 796.14 813.64 23.78 o -3 5 1 3321.58 3574.00 58.13 o -2 5 1 73.85 60.11 4.31 o -1 5 1 412.17 435.99 12.31 o 0 5 1 3683.94 3782.46 33.03 o 1 5 1 64.45 59.58 4.35 o 2 5 1 792.34 845.51 20.14 o 3 5 1 2.98 2.20 10.62 o 4 5 1 297.90 302.23 11.03 o 5 5 1 54.75 63.48 8.38 o 6 5 1 221.64 230.20 12.86 o 7 5 1 94.40 101.57 11.31 o -8 6 1 686.88 654.14 22.17 o -7 6 1 728.46 750.09 23.08 o -6 6 1 131.23 119.25 9.57 o -5 6 1 2820.93 2839.55 69.87 o -4 6 1 1023.60 1011.55 26.76 o -3 6 1 3.56 2.92 11.05 o -2 6 1 452.91 418.70 13.84 o -1 6 1 2121.66 1893.30 37.07 o 0 6 1 457.44 446.82 13.61 o 1 6 1 1057.14 1102.83 30.30 o 2 6 1 4562.10 4497.36 66.41 o 3 6 1 1160.35 1153.58 27.52 o 4 6 1 224.01 244.23 10.72 o 5 6 1 641.28 658.58 19.95 o 6 6 1 1069.80 1098.89 31.46 o 7 6 1 372.03 349.95 16.92 o -8 7 1 32.28 15.77 23.23 o -7 7 1 204.34 215.54 13.42 o -6 7 1 343.63 376.45 14.64 o -5 7 1 653.61 634.21 18.12 o -4 7 1 60.34 19.34 14.64 o -3 7 1 1289.17 1175.90 26.37 o -2 7 1 8.02 1.76 8.14 o -1 7 1 730.13 795.93 18.60 o 0 7 1 4253.49 4259.33 41.12 o 1 7 1 6337.07 6182.63 74.03 o 2 7 1 33.21 26.89 5.26 o 3 7 1 2107.30 2017.36 52.82 o 4 7 1 2102.89 2133.90 60.13 o 5 7 1 356.63 359.46 14.21 o 6 7 1 242.10 241.79 13.49 o 7 7 1 611.89 527.38 20.62 o -7 8 1 224.83 222.74 13.38 o -6 8 1 10.07 13.73 18.71 o -5 8 1 513.21 511.56 15.03 o -4 8 1 0.75 10.96 11.79 o -3 8 1 374.66 417.06 12.29 o -2 8 1 75.22 76.42 5.74 o -1 8 1 2057.57 1997.26 43.27 o 0 8 1 38.89 41.55 10.53 o 1 8 1 1063.66 1091.98 25.82 o 2 8 1 29.28 34.15 5.53 o 3 8 1 141.14 137.57 8.20 o 4 8 1 79.70 82.14 8.51 o 5 8 1 4.99 17.10 14.36 o 6 8 1 32.45 25.21 9.25 o 7 8 1 14.80 5.26 21.71 o -7 9 1 559.29 596.01 19.77 o -6 9 1 696.46 765.00 20.23 o -5 9 1 262.65 265.14 12.18 o -4 9 1 863.24 854.21 22.67 o -3 9 1 2125.12 2122.76 53.67 o -2 9 1 60.04 33.89 5.39 o -1 9 1 55.66 54.60 5.39 o 0 9 1 3818.12 3733.98 44.43 o 1 9 1 12584.22 12498.58 117.84 o 2 9 1 624.39 633.01 21.38 o 3 9 1 1336.25 1374.28 34.22 o 4 9 1 312.08 329.05 12.79 o 5 9 1 21.32 36.22 7.81 o 6 9 1 131.06 141.10 11.70 o -7 10 1 16.44 19.99 20.60 o -6 10 1 134.60 133.33 11.05 o -5 10 1 240.76 234.98 11.92 o -4 10 1 1056.07 1090.74 31.78 o -3 10 1 23.35 9.48 16.29 o -2 10 1 586.63 621.05 21.69 o -1 10 1 223.52 216.73 8.61 o 0 10 1 144.17 137.79 10.38 o 1 10 1 12.56 2.35 16.21 o 2 10 1 70.58 65.57 7.20 o 3 10 1 80.84 66.81 8.03 o 4 10 1 1.84 -11.42 16.40 o 5 10 1 376.78 369.66 15.18 o 6 10 1 325.72 325.42 16.23 o -7 11 1 266.09 251.58 15.21 o -6 11 1 1210.60 1175.05 34.37 o -5 11 1 132.95 127.48 11.31 o -4 11 1 1187.31 1214.10 35.50 o -3 11 1 1113.47 1125.17 31.48 o -2 11 1 20.46 22.43 6.18 o -1 11 1 7.52 13.70 12.88 o 0 11 1 643.65 611.97 12.65 o 1 11 1 2088.05 2053.00 55.28 o 2 11 1 512.12 488.40 15.21 o 3 11 1 19.20 11.38 17.88 o 4 11 1 131.44 147.84 10.94 o 5 11 1 87.33 103.94 10.88 o 6 11 1 105.07 122.19 12.36 o -6 12 1 84.23 88.99 11.20 o -5 12 1 1382.72 1414.48 42.33 o -4 12 1 2382.16 2409.52 70.77 o -3 12 1 45.61 0.00 15.95 o -2 12 1 361.21 358.87 12.20 o -1 12 1 106.41 102.63 7.72 o 0 12 1 161.03 145.81 6.53 o 1 12 1 394.96 381.61 12.42 o 2 12 1 3090.59 3146.60 75.07 o 3 12 1 1858.73 1897.41 44.29 o 4 12 1 26.52 13.97 21.93 o 5 12 1 729.04 759.25 23.93 o -6 13 1 15.45 -20.45 20.45 o -5 13 1 4.50 26.19 16.03 o -4 13 1 4.65 -9.14 17.99 o -3 13 1 1.32 0.00 15.29 o -2 13 1 279.85 270.75 12.03 o -1 13 1 69.41 77.33 7.68 o 0 13 1 139.35 142.02 6.94 o 1 13 1 204.95 198.29 10.59 o 2 13 1 864.74 806.20 25.06 o 3 13 1 5.52 13.18 16.73 o 4 13 1 0.13 21.23 15.31 o 5 13 1 232.99 221.04 14.51 o -5 14 1 317.30 337.16 15.84 o -4 14 1 701.26 711.13 22.04 o -3 14 1 0.96 15.08 13.31 o -2 14 1 186.51 170.11 10.53 o -1 14 1 255.70 252.28 11.49 o 0 14 1 235.09 223.78 8.78 o 1 14 1 1407.10 1385.11 37.70 o 2 14 1 4260.74 4281.11 96.02 o 3 14 1 526.06 492.38 16.95 o 4 14 1 15.05 -6.37 20.51 o 5 14 1 163.56 155.50 14.21 o -5 15 1 74.25 79.14 11.14 o -4 15 1 16.35 8.92 18.62 o -3 15 1 178.42 166.07 12.33 o -2 15 1 1.27 -14.71 14.71 o -1 15 1 592.63 585.59 17.27 o 0 15 1 759.71 755.10 15.40 o 1 15 1 513.71 488.29 16.62 o 2 15 1 627.47 573.76 18.64 o 3 15 1 69.36 50.53 9.64 o 4 15 1 185.38 171.86 13.03 o -4 16 1 90.93 102.68 10.96 o -3 16 1 61.81 70.31 10.09 o -2 16 1 423.52 427.53 16.23 o -1 16 1 981.75 957.02 29.04 o 0 16 1 646.39 641.56 14.04 o 1 16 1 0.30 22.49 16.49 o 2 16 1 1.52 -8.38 21.36 o 3 16 1 63.39 58.95 10.05 o -3 17 1 868.57 845.68 23.47 o -2 17 1 540.32 538.67 18.75 o -1 17 1 13.10 10.44 9.29 o 0 17 1 718.04 700.75 14.69 o 1 17 1 716.93 677.94 20.30 o 2 17 1 89.92 95.17 11.25 o -2 18 1 38.40 14.62 22.32 o -1 18 1 9.79 -18.40 20.84 o 0 18 1 32.01 21.07 9.54 o 1 18 1 54.91 56.86 10.68 o -8 0 2 747.34 719.81 21.36 o -7 0 2 255.72 281.47 13.40 o -6 0 2 2772.81 2733.83 69.61 o -5 0 2 1312.96 1328.53 30.91 o -4 0 2 463.38 515.98 14.62 o -3 0 2 3408.10 3259.51 50.62 o -2 0 2 16559.99 13611.00 371.75 o -1 0 2 139.35 196.44 5.96 o 0 0 2 1774.36 1782.10 21.39 o 1 0 2 2056.42 1883.42 36.15 o 2 0 2 1183.64 1112.14 33.04 o 3 0 2 1145.14 1114.10 27.26 o 4 0 2 1999.78 1980.99 57.76 o 5 0 2 550.53 527.73 16.64 o 6 0 2 0.68 25.93 17.56 o 7 0 2 903.30 883.71 27.95 o -8 1 2 264.37 259.94 14.42 o -7 1 2 102.28 98.22 9.79 o -6 1 2 11.42 3.15 16.14 o -5 1 2 260.05 289.89 10.16 o -4 1 2 1654.21 1628.12 41.96 o -3 1 2 3683.18 3735.46 54.32 o -2 1 2 436.07 552.68 13.70 o -1 1 2 284.80 274.69 9.42 o 0 1 2 16.38 48.67 25.13 o 1 1 2 3855.26 3934.14 52.97 o 2 1 2 1607.86 1596.77 39.48 o 3 1 2 10.03 10.55 12.01 o 4 1 2 334.76 363.48 12.18 o 5 1 2 423.16 413.82 14.68 o 6 1 2 110.22 115.03 10.81 o 7 1 2 137.47 160.04 13.01 o -8 2 2 368.21 340.45 15.95 o -7 2 2 107.24 103.85 9.99 o -6 2 2 1489.86 1452.20 36.61 o -5 2 2 456.37 436.56 13.60 o -4 2 2 477.73 475.73 14.34 o -3 2 2 6074.33 6236.52 70.68 o -2 2 2 2446.89 2448.24 38.59 o -1 2 2 986.91 1002.29 22.75 o 0 2 2 807.98 801.13 15.34 o 1 2 2 7554.39 7880.80 75.94 o 2 2 2 5497.51 5379.16 72.20 o 3 2 2 157.32 150.56 8.33 o 4 2 2 546.50 558.49 14.64 o 5 2 2 233.94 250.52 12.16 o 6 2 2 89.80 91.21 10.14 o 7 2 2 471.04 486.85 19.12 o -8 3 2 378.23 343.36 15.42 o -7 3 2 1368.54 1269.97 39.87 o -6 3 2 0.68 -1.41 14.94 o -5 3 2 3327.08 3225.96 68.22 o -4 3 2 6055.86 6174.69 82.10 o -3 3 2 1448.84 1428.01 35.28 o -2 3 2 1172.21 1131.48 27.45 o -1 3 2 2516.30 2551.18 37.26 o 0 3 2 44.29 48.74 2.83 o 1 3 2 1569.68 1748.01 37.05 o 2 3 2 6150.11 6251.88 79.40 o 3 3 2 5928.67 5978.65 88.02 o 4 3 2 2370.18 2318.28 63.48 o 5 3 2 101.42 98.74 9.88 o 6 3 2 447.89 446.06 16.90 o 7 3 2 181.57 179.32 14.10 o -8 4 2 0.01 -2.09 18.27 o -7 4 2 91.59 72.51 9.81 o -6 4 2 124.44 117.73 9.68 o -5 4 2 159.33 203.07 9.59 o -4 4 2 56.84 57.02 6.31 o -3 4 2 608.36 686.40 18.16 o -2 4 2 0.65 7.40 7.85 o -1 4 2 939.80 939.64 24.30 o 0 4 2 282.60 313.17 7.33 o 1 4 2 362.54 390.98 11.27 o 2 4 2 592.39 635.63 20.01 o 3 4 2 241.53 255.15 10.09 o 4 4 2 20.32 34.18 7.35 o 5 4 2 6.11 9.40 15.84 o 6 4 2 276.33 293.42 15.10 o 7 4 2 5.25 26.41 16.71 o -8 5 2 302.79 303.38 15.45 o -7 5 2 1799.87 1798.28 46.88 o -6 5 2 88.87 75.83 8.61 o -5 5 2 2372.34 2296.20 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