#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014746.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_2014746_Fobs loop_ _publ_author_name 'Zhao, Bao-Zhong' 'Hao, Xiang-Rong' 'Han, Zhan-Gang' 'Fu, Qiang' 'Chen, Ya-Guang' _publ_section_title ; A novel copper(II) coordination polymer with 2,2'-bipyridyl-3,3'-dicarboxylic acid ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m48 _journal_page_last m50 _journal_volume 61 _journal_year 2005 _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 90.717 _cell_angle_gamma 90.000 _cell_length_a 6.7680 _cell_length_b 19.9885 _cell_length_c 9.4923 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.8094 _[local]_cod_data_source_file sq1177Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H-1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.59 _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 0 706.93 580.62 26.61 o 4 0 0 13503.12 14133.76 170.26 o 6 0 0 81.16 129.90 45.12 o 8 0 0 0.17 11.64 34.43 o 1 1 0 26.96 31.83 4.41 o 2 1 0 49991.48 56524.40 240.37 o 3 1 0 4201.92 4231.44 63.10 o 4 1 0 660.77 765.64 30.12 o 5 1 0 62.47 48.90 16.84 o 6 1 0 919.10 911.18 60.07 o 7 1 0 272.01 320.10 46.09 o 8 1 0 42.48 18.05 27.93 o 1 2 0 6658.10 6854.50 88.71 o 3 2 0 1211.38 1180.53 36.26 o 4 2 0 2708.56 2965.62 140.58 o 5 2 0 485.69 450.36 33.40 o 6 2 0 48.80 19.18 22.02 o 7 2 0 6.43 -20.15 20.15 o 8 2 0 49.29 19.50 38.35 o 1 3 0 633.58 546.90 14.35 o 2 3 0 2525.88 2952.95 45.98 o 3 3 0 3379.86 3627.10 98.79 o 4 3 0 312.89 318.42 25.17 o 5 3 0 35.28 41.06 16.98 o 6 3 0 439.99 419.28 37.29 o 7 3 0 248.49 259.03 43.15 o 8 3 0 265.10 254.09 70.53 o 1 4 0 723.15 831.80 24.30 o 3 4 0 131.27 151.25 19.83 o 4 4 0 56.68 61.95 14.83 o 5 4 0 441.80 420.87 32.95 o 6 4 0 271.73 281.49 33.37 o 7 4 0 2.52 -21.13 28.26 o 8 4 0 130.76 1.66 38.23 o 1 5 0 612.45 633.75 17.81 o 2 5 0 3435.99 3362.04 47.37 o 3 5 0 71.25 98.22 12.86 o 4 5 0 473.27 522.66 26.84 o 5 5 0 131.31 137.13 23.22 o 6 5 0 2.87 1.47 15.38 o 7 5 0 17.00 31.58 21.25 o 8 5 0 501.86 495.21 61.33 o 1 6 0 3077.19 3158.06 59.35 o 2 6 0 3535.44 3822.91 48.37 o 3 6 0 11.77 21.65 9.23 o 4 6 0 816.02 663.15 29.87 o 5 6 0 529.83 519.02 31.66 o 6 6 0 956.74 919.02 55.35 o 7 6 0 0.18 -4.68 15.23 o 8 6 0 53.90 83.42 32.74 o 1 7 0 2214.31 2155.40 32.91 o 3 7 0 3460.46 3545.62 56.31 o 4 7 0 581.91 603.66 33.74 o 5 7 0 15.77 7.00 13.88 o 6 7 0 36.60 36.29 18.76 o 7 7 0 331.21 366.91 41.81 o 8 7 0 29.16 36.42 31.14 o 0 8 0 472.88 534.86 62.93 o 1 8 0 2250.17 2178.92 35.04 o 2 8 0 476.23 511.35 20.56 o 3 8 0 60.56 51.22 11.70 o 4 8 0 71.88 58.68 14.39 o 5 8 0 904.37 884.58 48.43 o 6 8 0 18.08 63.22 19.79 o 7 8 0 11.38 27.96 17.55 o 1 9 0 1557.04 1475.12 30.82 o 2 9 0 2625.41 2766.24 44.57 o 3 9 0 3950.58 3819.83 61.56 o 4 9 0 5.83 17.75 15.34 o 5 9 0 75.46 47.08 20.25 o 6 9 0 81.01 104.02 24.36 o 7 9 0 480.70 491.04 47.43 o 1 10 0 2617.76 2534.16 42.00 o 2 10 0 682.72 623.95 23.54 o 3 10 0 62.86 57.75 16.70 o 4 10 0 1981.77 1903.39 101.50 o 5 10 0 191.73 201.98 26.58 o 6 10 0 533.08 524.29 46.59 o 7 10 0 1.88 18.23 18.86 o 1 11 0 11.66 25.48 8.72 o 2 11 0 4263.43 3992.39 56.26 o 3 11 0 510.20 485.66 34.08 o 4 11 0 392.66 401.30 43.44 o 5 11 0 125.36 148.66 23.80 o 6 11 0 1160.27 1070.70 60.59 o 7 11 0 24.27 50.67 22.63 o 0 12 0 3119.78 2955.74 125.50 o 1 12 0 3992.38 3920.14 152.52 o 2 12 0 1257.54 1313.61 49.06 o 3 12 0 14.28 4.88 14.30 o 4 12 0 592.51 630.66 42.19 o 5 12 0 721.96 708.97 41.33 o 6 12 0 631.51 614.56 50.78 o 7 12 0 93.52 98.75 29.49 o 1 13 0 682.75 614.07 34.99 o 2 13 0 127.78 143.14 22.80 o 3 13 0 3453.62 3297.94 83.68 o 4 13 0 7.33 2.19 16.31 o 5 13 0 20.01 23.10 15.72 o 6 13 0 34.47 23.78 21.31 o 7 13 0 354.97 377.52 48.53 o 0 14 0 474.57 471.92 41.08 o 1 14 0 335.87 241.38 38.14 o 2 14 0 15.23 21.59 16.07 o 3 14 0 206.66 208.02 29.08 o 4 14 0 34.62 45.45 20.58 o 5 14 0 599.35 604.50 40.98 o 6 14 0 19.96 17.51 20.50 o 1 15 0 384.24 424.57 32.41 o 2 15 0 756.95 729.62 42.34 o 3 15 0 274.16 264.97 32.55 o 4 15 0 2.65 -0.43 17.07 o 5 15 0 149.15 155.24 26.82 o 6 15 0 102.48 141.61 27.72 o 0 16 0 2272.31 2238.62 127.76 o 1 16 0 183.38 230.35 27.93 o 2 16 0 857.18 864.51 59.58 o 3 16 0 73.61 43.11 21.07 o 4 16 0 258.39 250.10 35.02 o 5 16 0 2.42 -4.87 14.22 o 6 16 0 501.70 478.60 43.52 o 1 17 0 122.46 118.58 48.32 o 2 17 0 591.19 576.14 41.81 o 3 17 0 519.86 474.82 41.78 o 4 17 0 12.91 23.82 26.73 o 5 17 0 21.05 7.69 17.32 o 6 17 0 50.03 66.19 22.79 o 0 18 0 793.31 729.03 89.05 o 1 18 0 616.71 667.11 60.09 o 2 18 0 0.86 13.29 24.41 o 3 18 0 312.59 299.91 36.87 o 4 18 0 4.19 35.82 28.23 o 5 18 0 1092.12 1075.42 54.96 o 1 19 0 50.70 38.52 30.51 o 2 19 0 290.81 235.45 43.72 o 3 19 0 2016.89 1976.47 108.88 o 4 19 0 11.07 19.14 17.63 o 5 19 0 51.89 69.82 23.94 o 0 20 0 1020.99 880.54 96.65 o 1 20 0 744.41 658.19 70.17 o 2 20 0 114.93 96.12 37.07 o 3 20 0 0.76 33.21 29.26 o 4 20 0 249.55 260.19 33.20 o 1 21 0 7.18 -4.75 26.29 o 2 21 0 905.17 873.12 74.11 o 3 21 0 2.01 -21.02 24.65 o 4 21 0 144.45 198.79 48.52 o 0 22 0 3176.19 2910.66 175.01 o 1 22 0 110.76 99.72 38.63 o 2 22 0 45.51 77.83 37.60 o 3 22 0 2.06 -9.84 28.36 o 1 23 0 26.60 43.49 35.47 o 2 23 0 257.22 242.26 50.99 o 3 23 0 866.29 1013.70 83.94 o 0 24 0 12.61 24.93 46.31 o 1 24 0 451.04 528.76 67.08 o -7 0 1 51.07 60.55 39.18 o -5 0 1 629.08 655.41 67.20 o -3 0 1 166.33 80.50 23.75 o -1 0 1 4078.47 4479.38 77.65 o 1 0 1 30447.95 30335.01 205.65 o 3 0 1 107.00 173.83 29.21 o 5 0 1 1918.42 1836.47 71.03 o 7 0 1 19.59 22.08 34.20 o -8 1 1 143.56 137.87 37.26 o -7 1 1 1300.38 1268.37 77.45 o -6 1 1 530.62 488.27 49.17 o -5 1 1 41.07 77.65 24.93 o -4 1 1 796.41 904.38 47.49 o -3 1 1 583.00 468.48 30.90 o -2 1 1 905.31 868.01 33.66 o -1 1 1 3681.84 3950.22 65.00 o 1 1 1 331.36 359.64 15.61 o 2 1 1 1307.36 1447.00 52.96 o 3 1 1 9991.77 10852.90 126.90 o 4 1 1 4275.55 4449.53 117.07 o 5 1 1 540.36 575.96 30.68 o 6 1 1 116.20 123.60 21.72 o 7 1 1 872.23 847.49 63.28 o 8 1 1 61.98 75.52 44.64 o -8 2 1 1.32 10.01 26.95 o -7 2 1 4.36 -25.05 25.05 o -6 2 1 867.25 785.88 58.06 o -5 2 1 247.45 227.86 33.50 o -4 2 1 3207.47 3200.44 84.35 o -3 2 1 507.97 593.77 27.87 o -2 2 1 46.10 43.67 10.37 o -1 2 1 638.99 708.54 19.23 o 3 2 1 2310.28 2526.94 49.32 o 4 2 1 942.83 891.05 36.66 o 5 2 1 693.90 749.73 33.77 o 6 2 1 2165.15 2060.99 69.98 o 7 2 1 17.01 6.10 17.22 o 8 2 1 22.41 34.43 38.23 o -8 3 1 406.37 329.37 77.18 o -7 3 1 319.22 275.70 46.12 o -6 3 1 726.36 706.31 56.99 o -5 3 1 17.98 37.17 21.76 o -4 3 1 31.61 20.10 11.93 o -3 3 1 1934.51 2004.09 48.58 o -2 3 1 30.79 30.66 8.42 o -1 3 1 60.75 66.45 6.59 o 0 3 1 1516.15 1428.94 41.78 o 1 3 1 752.10 840.50 14.41 o 2 3 1 243.85 211.44 11.12 o 3 3 1 0.84 9.85 7.91 o 4 3 1 7050.55 7551.99 146.53 o 5 3 1 145.40 151.54 23.36 o 6 3 1 317.21 383.32 35.53 o 7 3 1 25.94 33.98 24.25 o 8 3 1 362.09 381.85 80.50 o -8 4 1 0.85 0.24 34.20 o -7 4 1 49.78 64.27 29.94 o -6 4 1 572.68 564.13 51.35 o -5 4 1 1580.95 1534.06 68.74 o -4 4 1 508.44 487.03 30.71 o -3 4 1 803.39 754.91 28.07 o -2 4 1 1336.08 1514.13 28.87 o -1 4 1 103.39 82.83 7.31 o 1 4 1 10658.54 11468.74 98.75 o 2 4 1 3945.48 3865.15 46.60 o 3 4 1 101.82 93.44 11.27 o 4 4 1 99.59 87.75 19.91 o 5 4 1 24.66 29.82 18.06 o 6 4 1 1275.75 1196.53 55.30 o 7 4 1 40.85 50.83 28.52 o 8 4 1 12.68 47.10 26.20 o -8 5 1 39.86 36.12 25.03 o -7 5 1 1518.42 1464.23 120.87 o -6 5 1 93.46 92.30 29.97 o -5 5 1 39.33 60.66 19.42 o -4 5 1 37.88 40.40 14.87 o -3 5 1 1874.67 1959.81 39.01 o -2 5 1 0.75 0.89 5.75 o -1 5 1 1635.53 1499.50 21.47 o 0 5 1 593.27 608.90 18.97 o 1 5 1 964.26 1001.23 28.37 o 2 5 1 129.92 134.47 8.54 o 3 5 1 2027.43 2097.25 45.12 o 4 5 1 5.69 4.78 10.98 o 5 5 1 96.46 91.98 23.84 o 6 5 1 222.77 198.82 29.42 o 7 5 1 27.33 50.45 20.76 o 8 5 1 76.98 91.55 32.28 o -8 6 1 9.70 -1.24 23.59 o -7 6 1 75.94 138.11 34.58 o -6 6 1 0.49 15.83 16.65 o -5 6 1 1535.34 1539.70 50.66 o -4 6 1 464.68 470.32 27.49 o -3 6 1 7.05 10.89 8.32 o -2 6 1 477.60 535.01 19.43 o -1 6 1 1184.19 1225.69 20.43 o 1 6 1 28.79 57.92 11.40 o 2 6 1 963.09 871.35 22.15 o 3 6 1 68.85 70.07 8.35 o 4 6 1 1258.47 1444.28 46.76 o 5 6 1 55.22 66.78 18.88 o 6 6 1 99.23 103.54 24.36 o 7 6 1 12.68 25.08 20.58 o 8 6 1 182.87 168.70 34.71 o -7 7 1 273.56 260.88 45.00 o -6 7 1 519.15 489.36 77.18 o -5 7 1 564.66 583.01 34.44 o -4 7 1 232.56 246.61 20.40 o -3 7 1 660.96 666.40 25.06 o -2 7 1 1321.58 1267.22 28.93 o -1 7 1 233.64 240.31 12.06 o 0 7 1 1607.64 1671.69 68.52 o 1 7 1 635.41 650.00 26.87 o 2 7 1 2800.82 2945.67 82.20 o 3 7 1 1381.69 1247.61 37.98 o 4 7 1 1323.93 1413.19 50.45 o 5 7 1 4.02 15.34 18.95 o 6 7 1 798.73 752.29 48.15 o 7 7 1 112.96 139.00 29.02 o -7 8 1 1.99 33.46 20.05 o -6 8 1 435.98 472.23 42.54 o -5 8 1 30.48 12.16 14.15 o -4 8 1 5089.30 4957.12 94.78 o -3 8 1 67.72 48.19 11.17 o -2 8 1 1239.37 1204.00 26.45 o -1 8 1 320.74 335.21 14.25 o 1 8 1 4.08 4.70 8.58 o 2 8 1 15857.23 17423.21 309.61 o 3 8 1 5.19 8.70 8.04 o 4 8 1 988.00 983.63 45.72 o 5 8 1 82.36 99.48 29.05 o 6 8 1 1044.94 1067.24 56.39 o 7 8 1 15.49 22.92 19.39 o -7 9 1 195.58 204.99 41.88 o -6 9 1 475.09 511.68 45.35 o -5 9 1 92.07 100.71 24.41 o -4 9 1 495.42 477.20 26.71 o -3 9 1 328.89 326.53 20.30 o -2 9 1 7033.21 6821.32 61.32 o -1 9 1 2402.72 2581.08 36.34 o 0 9 1 2369.01 2266.42 90.85 o 1 9 1 48.75 41.14 13.64 o 2 9 1 6349.71 6609.39 93.72 o 3 9 1 3219.30 3254.07 138.82 o 4 9 1 1423.03 1335.66 107.50 o 5 9 1 419.48 402.41 45.92 o 6 9 1 240.14 260.33 35.15 o 7 9 1 106.51 145.79 33.30 o -7 10 1 18.30 2.21 24.80 o -6 10 1 38.48 34.84 22.24 o -5 10 1 976.05 979.59 46.09 o -4 10 1 197.88 230.68 25.00 o -3 10 1 1533.93 1421.93 37.07 o -2 10 1 253.27 303.93 15.52 o -1 10 1 440.76 354.84 20.72 o 0 10 1 7541.34 7536.29 176.76 o 1 10 1 9996.68 10659.13 352.70 o 2 10 1 89.62 84.46 16.95 o 3 10 1 507.08 496.15 33.00 o 4 10 1 386.45 393.13 34.30 o 5 10 1 568.75 594.01 53.29 o 6 10 1 3.69 13.03 16.60 o 7 10 1 303.13 344.26 43.31 o -7 11 1 294.06 336.40 53.31 o -6 11 1 97.89 123.47 29.21 o -5 11 1 434.01 393.01 33.64 o -4 11 1 223.24 199.68 24.46 o -3 11 1 2069.85 2039.74 62.07 o -2 11 1 18.78 16.22 9.62 o -1 11 1 3788.49 3477.64 55.91 o 0 11 1 24.76 55.05 12.07 o 1 11 1 2.76 10.92 5.98 o 2 11 1 775.63 827.64 38.82 o 3 11 1 4269.93 4221.59 88.23 o 4 11 1 342.40 353.70 33.92 o 5 11 1 751.08 744.14 47.21 o 6 11 1 0.10 9.96 18.42 o 7 11 1 261.87 353.17 43.51 o -7 12 1 0.05 -4.64 24.91 o -6 12 1 175.75 175.14 33.76 o -5 12 1 219.95 216.28 28.44 o -4 12 1 429.99 456.44 33.29 o -3 12 1 298.58 262.90 24.98 o -2 12 1 73.90 72.49 15.15 o -1 12 1 89.34 69.22 10.62 o 0 12 1 2720.20 2411.89 70.78 o 2 12 1 979.83 898.29 41.78 o 3 12 1 698.99 717.37 41.32 o 4 12 1 122.96 122.71 25.03 o 5 12 1 61.41 67.80 21.62 o 6 12 1 395.82 478.49 46.42 o 7 12 1 185.91 154.09 33.69 o -7 13 1 0.49 11.99 27.60 o -6 13 1 249.56 259.71 39.14 o -5 13 1 13.72 7.07 14.84 o -4 13 1 661.24 644.49 37.68 o -3 13 1 834.68 847.40 38.61 o -2 13 1 1645.97 1555.01 54.79 o -1 13 1 65.09 82.35 11.06 o 0 13 1 620.59 575.84 25.16 o 1 13 1 6.05 -1.50 12.11 o 2 13 1 1680.52 1616.88 56.52 o 3 13 1 91.47 133.05 25.03 o 4 13 1 795.20 794.26 47.76 o 5 13 1 0.95 7.46 15.11 o 6 13 1 183.86 172.15 32.65 o 7 13 1 49.09 26.28 22.97 o -6 14 1 86.18 94.85 23.84 o -5 14 1 397.18 389.63 36.16 o -4 14 1 1677.88 1585.67 56.38 o -3 14 1 313.82 281.65 27.11 o -2 14 1 128.97 116.83 22.86 o -1 14 1 490.42 499.81 25.56 o 0 14 1 5348.10 5405.95 145.01 o 1 14 1 1327.06 1226.16 49.17 o 2 14 1 2273.46 2100.88 65.70 o 3 14 1 29.17 33.90 18.71 o 4 14 1 39.75 54.93 21.19 o 5 14 1 27.41 35.46 20.30 o 6 14 1 424.69 424.30 45.55 o -6 15 1 1.51 9.11 18.57 o -5 15 1 208.50 200.99 29.86 o -4 15 1 397.66 406.45 34.73 o -3 15 1 843.02 819.21 40.52 o -2 15 1 554.67 524.32 50.98 o -1 15 1 2328.56 2172.56 78.43 o 0 15 1 895.57 942.45 44.73 o 1 15 1 564.54 588.47 37.67 o 2 15 1 1393.92 1343.85 89.89 o 3 15 1 2080.69 1991.49 70.37 o 4 15 1 55.59 41.24 20.31 o 5 15 1 8.14 12.46 17.37 o 6 15 1 106.38 101.42 25.78 o -6 16 1 25.69 19.29 18.76 o -5 16 1 654.24 704.23 46.65 o -4 16 1 40.41 41.41 17.45 o -3 16 1 233.00 251.74 27.28 o -2 16 1 144.49 98.46 32.51 o -1 16 1 1034.07 947.88 64.20 o 0 16 1 145.19 151.38 35.92 o 1 16 1 1005.52 1018.47 48.92 o 2 16 1 165.16 108.44 24.67 o 3 16 1 6.73 14.34 17.74 o 4 16 1 284.17 261.25 35.71 o 5 16 1 79.11 77.14 28.03 o 6 16 1 39.68 33.05 18.84 o -6 17 1 106.14 91.55 25.97 o -5 17 1 18.40 8.81 16.59 o -4 17 1 37.13 43.17 19.55 o -3 17 1 98.06 92.39 21.56 o -2 17 1 674.76 720.50 57.43 o -1 17 1 1825.46 1875.49 86.88 o 0 17 1 15.17 34.40 30.04 o 1 17 1 316.19 251.23 30.47 o 2 17 1 54.22 75.93 22.23 o 3 17 1 1427.02 1358.88 62.47 o 4 17 1 15.93 30.85 19.21 o 5 17 1 4.14 28.28 21.59 o 6 17 1 17.51 41.69 23.84 o -5 18 1 5.13 -2.08 19.28 o -4 18 1 1601.88 1518.06 60.21 o -3 18 1 177.27 201.24 26.43 o -2 18 1 92.65 87.49 33.33 o -1 18 1 1.93 22.39 25.65 o 0 18 1 1607.48 1632.30 84.37 o 1 18 1 1991.75 1880.02 89.25 o 2 18 1 233.08 210.22 31.71 o 3 18 1 0.91 15.97 19.10 o 4 18 1 25.90 9.15 19.98 o 5 18 1 50.06 68.00 24.84 o -5 19 1 38.67 15.57 19.33 o -4 19 1 142.11 127.37 25.70 o -3 19 1 136.17 96.55 34.54 o -2 19 1 1523.96 1377.81 92.73 o -1 19 1 196.38 177.05 40.54 o 0 19 1 21.64 25.55 26.83 o 1 19 1 73.92 63.73 30.60 o 2 19 1 462.11 508.07 56.74 o 3 19 1 18.41 11.85 19.05 o 4 19 1 296.56 305.51 39.69 o 5 19 1 33.27 46.55 29.83 o -4 20 1 626.60 632.84 70.52 o -3 20 1 325.66 280.92 51.60 o -2 20 1 107.65 115.98 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