#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013824.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_2013824_Fobs loop_ _publ_author_name 'Hu, Da-Hua' 'Huang, Wei' 'Cui, Kai' 'Li, Yi-Zhi' 'Gou, Shao-Hua' 'Yan, Ji-Lin' _publ_section_title ; A polymeric ladder complex: catena-poly[[[\m-4,4'-bipyridyl-bis[aqua(p-aminobenzoato)copper(II)]]-di-\m-4,4'-bipyridyl] dinitrate tetrahydrate] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m91 _journal_page_last m93 _journal_volume 60 _journal_year 2004 _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 104.750 _cell_angle_gamma 90.000 _cell_length_a 11.1020 _cell_length_b 15.4780 _cell_length_c 14.4930 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file na1636Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' T3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 410.28 _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 1 0 0 4389.75 4370.72 84.99 o 2 0 0 858.23 826.81 13.99 o 3 0 0 3538.54 3625.50 49.50 o 4 0 0 10295.20 9939.50 75.88 o 5 0 0 6234.98 6723.34 183.66 o 6 0 0 3.46 5.52 6.38 o 7 0 0 2439.97 2216.01 43.43 o 8 0 0 5828.27 5859.06 76.84 o 9 0 0 340.17 338.20 20.86 o 10 0 0 66.48 43.64 14.98 o 11 0 0 1384.48 1266.73 57.96 o 12 0 0 663.88 618.06 44.29 o 1 1 0 6351.61 7516.35 33.53 o 2 1 0 24612.05 25279.51 166.63 o 3 1 0 206.34 211.97 4.50 o 4 1 0 50.13 43.79 3.62 o 5 1 0 14330.90 14995.41 120.14 o 6 1 0 739.03 695.02 12.35 o 7 1 0 928.96 859.81 19.20 o 8 1 0 296.07 285.39 14.40 o 9 1 0 1613.69 1560.86 33.82 o 10 1 0 734.17 673.58 31.82 o 11 1 0 35.76 35.30 8.88 o 12 1 0 164.84 175.82 18.15 o 0 2 0 9009.21 7996.98 70.34 o 1 2 0 153.45 221.70 3.70 o 2 2 0 822.84 789.65 8.54 o 3 2 0 2831.90 2850.86 18.82 o 4 2 0 158.31 151.94 4.95 o 5 2 0 1434.62 1386.83 18.10 o 6 2 0 69.17 57.90 5.25 o 7 2 0 402.86 347.56 14.50 o 8 2 0 5.57 2.83 5.80 o 9 2 0 55.12 64.91 9.00 o 10 2 0 25.26 15.74 7.46 o 11 2 0 834.47 794.80 27.90 o 12 2 0 313.68 305.07 19.18 o 1 3 0 397.24 313.20 7.43 o 2 3 0 1267.10 1392.61 12.24 o 3 3 0 319.23 327.26 6.81 o 4 3 0 14.09 8.17 2.88 o 5 3 0 123.17 99.14 5.01 o 6 3 0 77.52 101.33 5.27 o 7 3 0 977.40 1078.10 31.09 o 8 3 0 402.89 377.06 16.47 o 9 3 0 14.15 24.62 7.56 o 10 3 0 199.54 163.12 13.33 o 11 3 0 30.20 35.37 8.92 o 12 3 0 9.23 7.14 8.13 o 0 4 0 37975.84 41826.07 279.40 o 1 4 0 3027.54 2655.93 22.60 o 2 4 0 555.25 482.03 8.87 o 3 4 0 995.35 933.60 15.73 o 4 4 0 4773.11 4585.69 52.55 o 5 4 0 1048.27 1073.50 14.64 o 6 4 0 20.98 19.96 3.77 o 7 4 0 3130.03 3028.23 78.40 o 8 4 0 521.59 477.64 18.11 o 9 4 0 438.37 443.46 19.18 o 10 4 0 86.96 95.73 10.83 o 11 4 0 604.81 552.28 23.72 o 12 4 0 300.88 296.93 19.06 o 1 5 0 4889.48 4665.45 116.42 o 2 5 0 8668.78 9256.30 78.16 o 3 5 0 1103.40 1279.07 14.52 o 4 5 0 235.51 237.02 7.20 o 5 5 0 3754.87 3904.38 35.10 o 6 5 0 5696.97 5777.16 39.03 o 7 5 0 510.04 463.62 13.80 o 8 5 0 229.53 204.81 12.81 o 9 5 0 1818.75 1721.96 35.97 o 10 5 0 1035.45 1077.25 30.66 o 11 5 0 18.85 23.25 8.12 o 12 5 0 565.29 655.42 27.52 o 0 6 0 63.21 97.91 5.24 o 1 6 0 3910.98 4325.51 61.65 o 2 6 0 1619.14 1981.11 19.08 o 3 6 0 368.86 245.41 6.93 o 4 6 0 1618.05 1570.33 18.11 o 5 6 0 342.51 308.67 9.02 o 6 6 0 334.03 326.79 9.88 o 7 6 0 5671.53 5996.08 94.42 o 8 6 0 35.09 35.77 7.22 o 9 6 0 54.10 61.13 9.60 o 10 6 0 1209.36 1209.22 32.53 o 11 6 0 1641.30 1598.74 39.39 o 12 6 0 714.92 741.35 28.82 o 1 7 0 8339.74 8905.70 262.45 o 2 7 0 10154.39 10922.55 129.44 o 3 7 0 534.21 471.90 9.45 o 4 7 0 204.07 156.90 6.39 o 5 7 0 1190.34 1290.32 18.23 o 6 7 0 4232.45 4156.26 35.04 o 7 7 0 121.19 106.67 8.70 o 8 7 0 460.26 434.18 17.50 o 9 7 0 1552.53 1498.87 34.10 o 10 7 0 665.62 637.17 31.42 o 11 7 0 21.37 21.94 11.02 o 0 8 0 10317.23 10821.74 74.93 o 1 8 0 1168.76 1214.15 18.60 o 2 8 0 1841.12 2331.87 34.59 o 3 8 0 191.02 128.20 5.52 o 4 8 0 579.22 643.60 12.40 o 5 8 0 71.98 82.16 5.72 o 6 8 0 316.68 251.18 11.28 o 7 8 0 261.46 279.50 14.50 o 8 8 0 12.67 11.01 9.07 o 9 8 0 9.27 11.34 9.43 o 10 8 0 199.54 184.05 18.65 o 11 8 0 99.51 100.70 16.10 o 1 9 0 0.83 2.97 5.75 o 2 9 0 363.81 311.61 11.69 o 3 9 0 13.77 13.57 4.62 o 4 9 0 20.63 15.91 4.80 o 5 9 0 13.43 20.99 5.69 o 6 9 0 266.42 281.05 12.06 o 7 9 0 572.43 570.00 20.50 o 8 9 0 113.58 129.69 14.65 o 9 9 0 3.30 9.09 9.43 o 10 9 0 20.19 27.16 11.40 o 11 9 0 9.99 5.54 11.05 o 0 10 0 86.38 105.51 16.93 o 1 10 0 19.00 6.33 7.33 o 2 10 0 114.43 91.65 11.02 o 3 10 0 2.29 0.00 4.12 o 4 10 0 42.17 42.20 6.30 o 5 10 0 2.16 7.87 5.74 o 6 10 0 137.83 149.59 11.94 o 7 10 0 1186.63 1138.11 35.85 o 8 10 0 67.16 76.19 13.26 o 9 10 0 302.40 324.96 23.45 o 10 10 0 344.39 312.24 23.83 o 1 11 0 3259.41 3178.50 56.41 o 2 11 0 2011.42 2017.80 45.10 o 3 11 0 121.49 98.32 9.65 o 4 11 0 261.96 260.70 14.64 o 5 11 0 2150.08 2162.90 39.77 o 6 11 0 1810.00 1886.37 31.89 o 7 11 0 320.28 320.59 16.59 o 8 11 0 111.22 115.48 15.30 o 9 11 0 492.90 460.81 27.26 o 10 11 0 149.58 165.34 18.81 o 0 12 0 4648.35 4452.76 99.64 o 1 12 0 6.74 2.49 7.59 o 2 12 0 159.03 144.12 14.74 o 3 12 0 1465.50 1390.23 36.28 o 4 12 0 1856.32 1951.54 39.16 o 5 12 0 667.03 581.49 22.45 o 6 12 0 475.69 462.17 25.68 o 7 12 0 1140.58 1169.64 40.33 o 8 12 0 238.61 284.61 33.87 o 9 12 0 22.42 22.14 18.24 o 1 13 0 705.86 745.43 34.19 o 2 13 0 364.54 383.65 22.79 o 3 13 0 2.67 8.77 7.01 o 4 13 0 66.51 72.01 10.06 o 5 13 0 1571.15 1502.91 36.64 o 6 13 0 68.49 109.25 15.66 o 7 13 0 0.64 11.40 9.67 o 8 13 0 2.62 9.77 15.63 o 9 13 0 196.81 213.62 31.91 o 0 14 0 2214.35 2091.24 74.90 o 1 14 0 16.16 26.36 10.76 o 2 14 0 1.65 3.76 8.90 o 3 14 0 80.46 65.47 10.53 o 4 14 0 125.99 172.69 14.54 o 5 14 0 52.87 78.97 11.45 o 6 14 0 30.48 27.70 12.15 o 7 14 0 200.71 211.93 20.46 o 8 14 0 563.53 577.03 48.19 o 1 15 0 200.57 179.41 18.19 o 2 15 0 47.76 33.32 11.95 o 3 15 0 34.66 24.57 9.10 o 4 15 0 1.82 14.51 8.54 o 5 15 0 123.91 130.02 13.90 o 6 15 0 41.31 28.76 12.61 o 7 15 0 30.03 33.02 13.44 o 0 16 0 2207.12 1964.24 78.15 o 1 16 0 17.71 29.60 12.41 o 2 16 0 32.12 27.50 11.87 o 3 16 0 21.88 21.08 9.11 o 4 16 0 216.72 213.17 17.14 o 5 16 0 372.53 393.65 22.14 o 6 16 0 82.09 96.69 24.10 o 1 17 0 40.56 56.32 13.58 o 2 17 0 253.85 243.57 18.17 o 3 17 0 18.21 33.55 10.39 o 4 17 0 4.77 5.70 8.63 o 0 18 0 1406.90 1428.89 74.25 o 1 18 0 549.43 488.03 31.31 o 2 18 0 16.36 11.19 12.51 o -12 1 1 353.23 351.29 23.93 o -11 1 1 339.78 281.41 20.49 o -10 1 1 14.07 24.16 7.86 o -9 1 1 275.76 269.14 15.14 o -8 1 1 530.19 465.23 17.89 o -7 1 1 1022.81 895.60 22.38 o -6 1 1 306.65 280.79 12.02 o -5 1 1 11736.78 12760.83 118.30 o -4 1 1 9887.29 10228.03 79.62 o -3 1 1 19969.90 21041.53 175.03 o -2 1 1 2488.04 2775.59 21.57 o -1 1 1 6333.77 6857.28 40.32 o 0 1 1 278.41 380.51 17.58 o 1 1 1 5483.33 6363.23 33.90 o 2 1 1 852.37 872.98 8.96 o 3 1 1 6098.96 6588.67 42.88 o 4 1 1 6.31 8.09 2.32 o 5 1 1 107.64 122.31 6.17 o 6 1 1 214.67 166.11 8.67 o 7 1 1 265.23 255.15 11.43 o 8 1 1 71.94 60.49 7.67 o 9 1 1 142.74 133.12 11.67 o 10 1 1 109.74 114.58 11.64 o 11 1 1 373.70 324.06 18.67 o 12 1 1 0.01 0.00 8.05 o -12 2 1 13.61 20.45 10.35 o -11 2 1 938.04 791.61 27.79 o -10 2 1 249.29 242.80 15.12 o -9 2 1 584.71 574.18 21.17 o -8 2 1 26.72 27.97 7.23 o -7 2 1 1265.67 1220.33 22.70 o -6 2 1 6798.68 6983.25 47.15 o -5 2 1 7478.75 8101.24 64.80 o -4 2 1 260.60 181.50 5.69 o -3 2 1 611.70 554.85 10.16 o -2 2 1 2967.04 3547.67 35.28 o -1 2 1 1535.80 1930.57 16.82 o 0 2 1 24547.71 23233.19 185.05 o 1 2 1 1160.94 1628.98 18.55 o 2 2 1 790.23 1173.65 11.86 o 3 2 1 4158.60 4547.31 37.66 o 4 2 1 782.40 791.67 9.57 o 5 2 1 2047.14 2148.20 22.51 o 6 2 1 17.84 22.05 3.77 o 7 2 1 3.46 5.36 5.16 o 8 2 1 830.55 800.19 28.74 o 9 2 1 532.29 501.26 20.07 o 10 2 1 81.87 79.61 10.49 o 11 2 1 804.43 732.27 26.89 o 12 2 1 855.72 809.01 29.92 o -12 3 1 1382.66 1380.45 38.38 o -11 3 1 321.24 297.40 17.84 o -10 3 1 99.91 98.97 11.13 o -9 3 1 620.43 602.70 21.49 o -8 3 1 1634.48 1577.71 31.85 o -7 3 1 1961.40 1970.61 26.47 o -6 3 1 1142.37 936.63 16.62 o -5 3 1 15771.33 16807.45 67.71 o -4 3 1 6633.41 6193.08 34.18 o -3 3 1 862.70 893.35 11.01 o -2 3 1 138.84 153.91 4.47 o -1 3 1 190.57 176.80 3.84 o 0 3 1 47595.20 44234.91 542.51 o 1 3 1 4079.51 4284.35 42.96 o 2 3 1 3395.54 3353.97 26.45 o 3 3 1 3513.79 3251.04 35.74 o 4 3 1 103.18 73.88 4.07 o 5 3 1 1318.58 1454.15 18.68 o 6 3 1 1131.74 962.31 16.59 o 7 3 1 2405.21 2226.88 36.08 o 8 3 1 791.84 773.07 23.06 o 9 3 1 730.89 718.62 23.79 o 10 3 1 1783.38 1785.77 39.33 o 11 3 1 929.94 832.59 28.77 o 12 3 1 76.61 71.62 11.20 o -12 4 1 46.12 49.14 10.07 o -11 4 1 600.24 566.63 23.97 o -10 4 1 953.37 936.37 28.33 o -9 4 1 146.81 163.89 12.33 o -8 4 1 75.17 94.25 9.46 o -7 4 1 2100.14 2179.41 28.59 o -6 4 1 1807.55 1598.14 19.32 o -5 4 1 677.32 656.22 11.87 o -4 4 1 1871.71 1859.72 19.05 o -3 4 1 623.01 621.37 9.74 o -2 4 1 2337.90 2281.59 16.92 o -1 4 1 5244.11 5225.49 43.73 o 0 4 1 3713.53 4295.45 42.14 o 1 4 1 9994.79 10624.45 70.10 o 2 4 1 3303.98 3497.30 34.58 o 3 4 1 2110.43 2100.47 36.94 o 4 4 1 2543.71 2446.14 20.94 o 5 4 1 3985.12 3961.14 28.62 o 6 4 1 1735.16 1799.80 23.88 o 7 4 1 64.40 69.51 8.31 o 8 4 1 717.56 720.70 22.43 o 9 4 1 2525.20 2479.76 43.38 o 10 4 1 164.17 180.22 14.17 o 11 4 1 1124.08 1052.15 39.52 o 12 4 1 965.65 967.85 32.53 o -12 5 1 347.57 372.73 21.07 o -11 5 1 487.60 488.01 22.07 o -10 5 1 114.34 98.67 11.29 o -9 5 1 322.08 315.06 16.21 o -8 5 1 53.65 54.26 8.38 o -7 5 1 831.86 878.12 26.92 o -6 5 1 76.75 68.67 5.41 o -5 5 1 562.39 536.54 11.33 o -4 5 1 87.88 92.43 5.11 o -3 5 1 583.31 651.56 10.41 o -2 5 1 1115.94 1307.68 14.19 o -1 5 1 1532.44 1594.44 23.07 o 0 5 1 198.77 131.24 6.99 o 1 5 1 3284.41 3216.54 58.05 o 2 5 1 891.59 906.45 21.83 o 3 5 1 1469.78 1802.65 23.97 o 4 5 1 262.95 275.24 7.62 o 5 5 1 762.70 688.37 12.46 o 6 5 1 3450.57 3652.18 36.08 o 7 5 1 1186.27 1175.47 26.39 o 8 5 1 1218.83 1149.87 28.12 o 9 5 1 570.74 541.50 21.14 o 10 5 1 581.34 600.11 23.47 o 11 5 1 85.50 94.33 11.81 o 12 5 1 93.71 84.94 12.33 o -12 6 1 89.50 89.77 12.05 o -11 6 1 218.65 208.34 15.95 o -10 6 1 28.52 29.72 8.70 o -9 6 1 67.85 81.43 9.85 o -8 6 1 19.21 14.94 6.30 o -7 6 1 0.24 0.00 4.66 o -6 6 1 83.21 107.16 6.47 o -5 6 1 796.46 912.03 15.03 o -4 6 1 503.29 555.35 10.87 o -3 6 1 112.26 99.80 4.83 o -2 6 1 0.01 1.11 2.51 o -1 6 1 1375.70 1356.89 21.52 o 0 6 1 369.38 496.00 17.59 o 1 6 1 219.88 251.72 8.60 o 2 6 1 630.30 791.55 11.86 o 3 6 1 4274.59 5140.34 42.71 o 4 6 1 1620.42 1724.65 19.24 o 5 6 1 222.48 275.69 8.55 o 6 6 1 9.05 21.05 4.67 o 7 6 1 0.03 0.72 5.62 o 8 6 1 0.56 2.58 6.19 o 9 6 1 3.21 11.19 7.25 o 10 6 1 45.98 36.91 9.42 o 11 6 1 73.85 72.51 11.29 o -11 7 1 22.59 30.71 11.89 o -10 7 1 21.54 21.27 7.85 o -9 7 1 119.91 110.91 11.34 o -8 7 1 495.38 495.42 16.07 o -7 7 1 11.23 7.22 5.26 o -6 7 1 462.64 376.34 10.99 o -5 7 1 580.73 666.19 13.37 o -4 7 1 205.60 134.02 6.24 o -3 7 1 2654.84 2981.81 34.36 o -2 7 1 533.68 487.20 10.42 o -1 7 1 151.96 144.07 4.23 o 0 7 1 2754.38 3228.88 30.50 o 1 7 1 1523.57 1637.26 49.88 o 2 7 1 2069.13 2249.58 19.52 o 3 7 1 62.23 21.08 4.47 o 4 7 1 339.25 359.03 9.36 o 5 7 1 13.31 22.41 4.27 o 6 7 1 85.31 75.04 6.35 o 7 7 1 1675.82 1628.70 26.24 o 8 7 1 179.54 205.46 18.96 o 9 7 1 1.73 2.13 6.86 o 10 7 1 481.28 496.69 28.45 o 11 7 1 75.31 82.61 14.92 o -11 8 1 186.33 197.62 20.12 o -10 8 1 1519.78 1539.22 47.92 o -9 8 1 240.74 225.43 19.01 o -8 8 1 106.67 101.52 10.39 o -7 8 1 3970.22 4092.51 43.01 o -6 8 1 3473.59 3694.88 34.18 o -5 8 1 68.98 64.97 5.51 o -4 8 1 1875.50 1733.17 21.28 o -3 8 1 12.82 14.20 3.48 o -2 8 1 2199.73 2232.61 24.05 o -1 8 1 216.32 262.33 6.55 o 0 8 1 968.66 1006.14 17.04 o 1 8 1 6915.16 6622.26 159.77 o 2 8 1 3374.85 3652.84 37.62 o 3 8 1 390.61 409.42 9.01 o 4 8 1 1911.99 1845.97 27.62 o 5 8 1 4286.61 4497.07 70.98 o 6 8 1 518.83 481.85 27.04 o 7 8 1 1441.96 1565.04 32.16 o 8 8 1 114.95 111.49 14.72 o 9 8 1 803.28 752.73 33.07 o 10 8 1 12.84 13.62 16.61 o 11 8 1 524.42 515.04 30.60 o -11 9 1 663.95 672.26 34.31 o -10 9 1 21.74 29.96 11.57 o -9 9 1 642.93 639.70 30.10 o -8 9 1 17.39 24.76 7.46 o -7 9 1 1226.21 1234.65 29.47 o -6 9 1 137.58 161.87 10.10 o -5 9 1 3182.79 3245.73 37.37 o -4 9 1 2182.47 2428.29 44.83 o -3 9 1 42.13 27.04 4.77 o -2 9 1 4593.19 4553.68 47.44 o -1 9 1 5756.82 6240.29 102.44 o 0 9 1 340.39 199.88 8.63 o 1 9 1 499.42 453.16 13.19 o 2 9 1 5941.35 6336.02 52.70 o 3 9 1 235.23 160.29 8.61 o 4 9 1 5.80 0.56 4.54 o 5 9 1 1511.32 1483.61 25.16 o 6 9 1 3064.71 3043.96 56.97 o 7 9 1 2432.01 2443.76 41.51 o 8 9 1 41.72 29.32 10.64 o 9 9 1 358.05 363.83 24.08 o 10 9 1 756.87 797.72 36.44 o -10 10 1 652.32 581.17 30.69 o -9 10 1 270.78 276.96 20.77 o -8 10 1 28.20 54.96 9.21 o -7 10 1 1497.82 1431.41 32.53 o -6 10 1 3722.43 4157.31 65.45 o -5 10 1 290.76 285.09 12.24 o -4 10 1 957.25 892.66 19.34 o -3 10 1 2731.92 2644.04 134.81 o -2 10 1 2799.17 2561.84 48.35 o -1 10 1 32.18 57.91 9.89 o 0 10 1 4595.49 4982.78 67.23 o 1 10 1 3686.72 3495.51 62.20 o 2 10 1 329.04 309.80 12.24 o 3 10 1 503.58 481.91 14.00 o 4 10 1 1282.61 1280.31 23.61 o 5 10 1 1835.16 1902.54 32.29 o 6 10 1 142.50 138.75 11.62 o 7 10 1 613.31 652.18 22.46 o 8 10 1 334.56 292.53 27.35 o 9 10 1 436.85 496.81 28.10 o 10 10 1 31.59 32.78 11.89 o -10 11 1 9.71 1.82 9.89 o -9 11 1 107.50 118.46 15.58 o -8 11 1 552.58 585.32 22.86 o -7 11 1 229.81 212.48 14.42 o -6 11 1 212.14 237.00 14.88 o -5 11 1 1372.17 1250.63 30.69 o -4 11 1 1210.50 1283.55 30.20 o 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