#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:25:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180782 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011348.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_2011348_Fobs loop_ _publ_author_name 'Tong, Ming-Liang' 'Chen, Xiao-Ming' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[[bis(perchlorato-O)(1,10-phenanthroline-N,N')copper(II)]-\m-4,4'-bipyridine-N:N'] monohydrate] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e374 _journal_page_last e375 _journal_volume 56 _journal_year 2000 _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 94.377 _cell_angle_gamma 90.000 _cell_length_a 12.5527 _cell_length_b 14.4169 _cell_length_c 13.2205 _exptl_crystal_F_000 1252.00 _reflns_d_resolution_high 0.8416 _cod_data_source_file qa0341Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Cu(1,10-phen)(4,4'-bpy)] 2[ClO4].water in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 451.67 _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 4968.59 4506.90 47.33 o 4 0 0 147764.19 148437.31 254.12 o 6 0 0 733.26 773.08 28.53 o 8 0 0 9752.31 9978.52 102.15 o 10 0 0 29.93 0.00 38.48 o 12 0 0 1007.42 914.14 67.97 o 14 0 0 38.00 55.24 53.85 o 1 1 0 321.85 936.01 21.72 o 2 1 0 5945.29 6526.81 57.41 o 3 1 0 4666.26 6756.78 49.16 o 4 1 0 3021.28 3357.67 41.81 o 5 1 0 766.54 838.72 27.98 o 6 1 0 6140.08 6676.09 70.77 o 7 1 0 2049.41 2160.50 47.29 o 8 1 0 1163.51 1173.90 40.93 o 9 1 0 198.99 223.45 38.95 o 10 1 0 132.25 171.47 40.35 o 11 1 0 256.52 185.74 51.98 o 12 1 0 56.66 -47.48 47.48 o 13 1 0 80.76 53.38 51.36 o 14 1 0 149.45 113.59 57.73 o 0 2 0 44950.97 52218.20 138.42 o 1 2 0 5554.98 4238.60 46.24 o 2 2 0 4973.24 4744.16 55.40 o 3 2 0 2019.13 1659.44 29.30 o 4 2 0 11359.24 12255.09 77.58 o 5 2 0 2375.20 2439.19 41.59 o 6 2 0 2419.02 2667.61 47.62 o 7 2 0 1218.29 1250.55 38.51 o 8 2 0 666.82 681.37 33.14 o 9 2 0 121.99 107.23 41.74 o 10 2 0 1077.63 939.74 63.31 o 11 2 0 1384.86 1385.09 81.31 o 12 2 0 22.79 95.90 36.31 o 13 2 0 37.07 -13.50 47.48 o 14 2 0 262.06 218.02 63.93 o 1 3 0 2.66 5.28 22.03 o 2 3 0 1404.63 2211.55 45.47 o 3 3 0 8728.21 8098.42 61.45 o 4 3 0 4218.09 4087.15 49.82 o 5 3 0 5734.82 6473.90 66.38 o 6 3 0 1527.15 1406.35 36.10 o 7 3 0 940.59 880.00 34.45 o 8 3 0 1283.24 1439.40 43.56 o 9 3 0 142.72 110.17 26.88 o 10 3 0 184.77 190.40 43.14 o 11 3 0 912.10 939.74 71.54 o 12 3 0 86.63 112.81 46.09 o 13 3 0 1.17 -13.66 49.04 o 14 3 0 148.07 104.90 62.07 o 0 4 0 443.86 388.40 28.09 o 1 4 0 328.62 592.77 30.41 o 2 4 0 11.67 -2.48 24.21 o 3 4 0 4478.72 4671.23 50.58 o 4 4 0 1317.51 1040.91 29.85 o 5 4 0 1620.00 1788.86 40.38 o 6 4 0 1740.29 1549.27 40.05 o 7 4 0 2.96 0.00 20.08 o 8 4 0 1234.68 1275.07 42.02 o 9 4 0 89.36 98.54 24.58 o 10 4 0 1037.60 968.60 64.09 o 11 4 0 1359.90 1294.78 78.36 o 12 4 0 9.96 46.86 43.45 o 13 4 0 77.33 55.71 52.29 o 14 4 0 2.41 -55.86 55.86 o 1 5 0 3271.37 2938.55 58.04 o 2 5 0 237.74 154.24 27.47 o 3 5 0 870.84 730.87 26.99 o 4 5 0 897.36 840.27 28.86 o 5 5 0 77.04 106.92 20.08 o 6 5 0 40.18 62.07 20.63 o 7 5 0 4508.62 4584.49 70.77 o 8 5 0 4.19 22.81 21.29 o 9 5 0 164.92 119.33 31.49 o 10 5 0 1.17 46.40 38.48 o 11 5 0 637.90 750.74 65.33 o 12 5 0 87.34 77.12 51.05 o 13 5 0 6.08 71.38 49.04 o 14 5 0 78.34 101.48 60.67 o 0 6 0 390.13 469.25 33.05 o 1 6 0 3146.02 2970.20 64.55 o 2 6 0 159.85 170.23 26.85 o 3 6 0 519.63 536.44 25.13 o 4 6 0 790.55 1046.19 33.69 o 5 6 0 1642.20 1546.47 42.02 o 6 6 0 1214.76 1206.33 40.71 o 7 6 0 93.45 79.60 26.55 o 8 6 0 1167.08 1168.93 45.21 o 9 6 0 69.36 61.45 26.66 o 10 6 0 16.03 2.79 44.38 o 11 6 0 2579.58 2707.96 105.36 o 12 6 0 217.73 199.40 55.24 o 13 6 0 207.15 209.80 59.59 o 1 7 0 6163.77 5923.64 95.90 o 2 7 0 3662.27 3506.80 76.19 o 3 7 0 4884.87 4672.00 63.20 o 4 7 0 914.12 900.63 33.58 o 5 7 0 1004.70 1191.90 38.29 o 6 7 0 189.62 188.85 26.33 o 7 7 0 3859.54 3732.42 70.33 o 8 7 0 195.44 157.19 32.26 o 9 7 0 6.90 36.47 27.54 o 10 7 0 43.53 45.31 45.78 o 11 7 0 23.19 159.67 41.59 o 12 7 0 2.14 10.40 47.79 o 13 7 0 8.24 -19.09 54.62 o 0 8 0 3575.18 3216.77 78.36 o 1 8 0 3495.43 3746.23 84.26 o 2 8 0 21.36 22.35 27.31 o 3 8 0 61.95 110.95 21.84 o 4 8 0 989.44 921.12 36.54 o 5 8 0 2078.85 1809.49 49.27 o 6 8 0 210.05 191.18 29.85 o 7 8 0 634.74 584.08 37.31 o 8 8 0 359.04 260.69 33.47 o 9 8 0 90.44 52.45 34.23 o 10 8 0 75.93 53.38 46.40 o 11 8 0 361.82 390.73 57.88 o 12 8 0 61.88 47.33 55.71 o 13 8 0 0.40 -55.55 59.59 o 1 9 0 2024.76 2030.62 70.14 o 2 9 0 284.64 268.45 37.86 o 3 9 0 5246.45 5413.12 76.81 o 4 9 0 1431.48 1548.18 47.07 o 5 9 0 131.13 168.68 26.00 o 6 9 0 858.45 751.67 42.90 o 7 9 0 1309.15 1509.39 52.56 o 8 9 0 927.95 924.38 49.16 o 9 9 0 327.70 352.25 37.42 o 10 9 0 34.22 3.26 45.62 o 11 9 0 77.06 82.86 51.52 o 12 9 0 28.36 114.21 51.05 o 0 10 0 3062.29 2897.42 85.04 o 1 10 0 834.46 962.08 54.00 o 2 10 0 123.77 167.43 35.54 o 3 10 0 1001.38 1109.50 41.26 o 4 10 0 1561.85 1451.82 50.14 o 5 10 0 1730.25 1782.49 53.77 o 6 10 0 514.97 492.21 39.17 o 7 10 0 890.48 846.32 47.40 o 8 10 0 5.16 14.59 31.71 o 9 10 0 263.58 204.99 52.76 o 10 10 0 648.10 650.03 72.00 o 11 10 0 93.90 14.59 54.00 o 12 10 0 0.35 -23.90 58.81 o 1 11 0 893.17 797.13 59.90 o 2 11 0 847.55 897.22 42.13 o 3 11 0 375.98 314.85 34.78 o 4 11 0 1168.10 1206.64 49.71 o 5 11 0 95.32 121.04 29.95 o 6 11 0 632.29 631.25 43.34 o 7 11 0 24.40 46.24 31.60 o 8 11 0 194.23 191.80 51.05 o 9 11 0 87.11 175.97 49.35 o 10 11 0 38.83 24.98 54.16 o 11 11 0 0.81 -53.85 54.78 o 0 12 0 3197.17 3402.52 103.50 o 1 12 0 265.71 171.47 46.71 o 2 12 0 107.41 129.42 33.03 o 3 12 0 779.94 717.68 42.57 o 4 12 0 1645.24 1836.18 57.50 o 5 12 0 194.59 301.82 36.10 o 6 12 0 357.68 349.45 40.93 o 7 12 0 254.77 294.68 56.17 o 8 12 0 628.54 622.10 66.26 o 9 12 0 6.40 -50.12 50.12 o 10 12 0 344.08 369.47 70.45 o 1 13 0 356.93 352.56 58.50 o 2 13 0 1055.81 1016.55 50.69 o 3 13 0 96.22 174.88 31.49 o 4 13 0 172.62 121.50 36.54 o 5 13 0 33.29 -21.41 45.78 o 6 13 0 16.18 3.26 47.48 o 7 13 0 294.31 342.32 60.36 o 8 13 0 140.92 143.23 53.69 o 9 13 0 20.00 18.93 56.48 o 0 14 0 778.24 698.44 65.02 o 1 14 0 4.03 -48.10 48.10 o 2 14 0 463.80 465.06 63.78 o 3 14 0 18.61 38.17 48.10 o 4 14 0 1221.32 1150.00 83.95 o 5 14 0 2.01 26.69 48.10 o 6 14 0 926.98 821.03 79.92 o 7 14 0 7.45 29.33 48.57 o 8 14 0 310.11 319.35 69.05 o 1 15 0 298.82 314.23 58.50 o 2 15 0 923.71 872.86 87.05 o 3 15 0 526.55 540.94 66.73 o 4 15 0 26.45 28.24 50.74 o 5 15 0 75.36 3.72 57.41 o 6 15 0 81.36 71.85 58.04 o 7 15 0 80.67 51.36 60.52 o 0 16 0 755.38 639.32 74.48 o 1 16 0 324.86 254.64 67.81 o 2 16 0 727.35 675.79 80.54 o 3 16 0 3.90 49.50 51.98 o 4 16 0 111.62 150.05 65.02 o 5 16 0 346.15 261.31 66.57 o 1 17 0 472.71 448.30 73.40 o -13 0 1 67.36 62.54 48.57 o -11 0 1 1276.08 1013.91 72.31 o -9 0 1 937.41 881.39 53.85 o -7 0 1 29799.80 30142.25 159.32 o -5 0 1 5623.88 6223.91 61.45 o -3 0 1 204003.91 190505.53 863.65 o -1 0 1 2014.51 2024.57 27.78 o 1 0 1 28545.26 23399.29 87.52 o 3 0 1 2483.41 3640.87 39.17 o 5 0 1 2645.78 2747.22 44.00 o 7 0 1 2414.33 2604.14 50.03 o 9 0 1 26.39 33.67 32.12 o 11 0 1 1809.04 2073.45 95.12 o 13 0 1 24.40 67.35 48.26 o -14 1 1 146.29 149.28 54.16 o -13 1 1 693.25 697.51 75.57 o -12 1 1 91.15 84.26 48.72 o -11 1 1 4196.54 4074.43 122.74 o -10 1 1 1480.00 1395.64 70.91 o -9 1 1 2054.05 2236.22 78.36 o -8 1 1 157.45 172.55 25.79 o -7 1 1 10312.29 10108.24 94.58 o -6 1 1 3752.83 4104.22 56.18 o -5 1 1 16757.79 17727.95 101.39 o -4 1 1 183.19 150.21 16.68 o -3 1 1 26094.43 28383.19 98.75 o -2 1 1 814.89 1420.78 31.81 o -1 1 1 13327.75 14889.96 71.38 o 0 1 1 1798.17 3482.34 24.80 o 1 1 1 3066.97 3544.66 40.66 o 2 1 1 890.63 970.00 30.57 o 3 1 1 4538.67 5131.79 46.08 o 4 1 1 81.46 270.62 19.31 o 5 1 1 17.66 5.74 18.65 o 6 1 1 1.68 49.19 16.79 o 7 1 1 283.14 293.44 26.33 o 8 1 1 90.85 178.61 23.70 o 9 1 1 1210.17 1316.35 63.00 o 10 1 1 9.84 16.76 37.24 o 11 1 1 767.74 788.75 67.50 o 12 1 1 2.00 33.21 43.45 o 13 1 1 224.88 212.90 59.28 o 14 1 1 36.08 14.90 49.19 o -14 2 1 123.78 95.43 59.28 o -13 2 1 4.83 -26.69 48.88 o -12 2 1 530.84 437.28 62.07 o -11 2 1 23.80 86.74 44.69 o -10 2 1 22.88 -16.29 37.55 o -9 2 1 4.67 41.74 33.36 o -8 2 1 1202.72 1294.62 41.59 o -7 2 1 1600.97 1590.70 41.59 o -6 2 1 1870.42 1705.84 38.62 o -5 2 1 536.98 760.51 26.55 o -4 2 1 11837.74 11781.50 76.15 o -3 2 1 6765.58 8395.43 58.15 o -2 2 1 353.06 116.85 22.19 o -1 2 1 26.76 49.19 18.62 o 0 2 1 11582.15 11614.44 149.59 o 1 2 1 18165.05 20738.03 103.97 o 2 2 1 4705.95 6492.21 66.88 o 3 2 1 14107.23 15374.88 79.88 o 4 2 1 2185.89 1847.36 35.22 o 5 2 1 1497.60 1781.25 37.96 o 6 2 1 6.20 40.97 17.23 o 7 2 1 4084.11 3848.49 61.67 o 8 2 1 518.25 501.53 32.26 o 9 2 1 747.88 668.80 49.35 o 10 2 1 3.70 -37.86 37.86 o 11 2 1 1636.18 1757.36 82.40 o 12 2 1 139.80 176.59 47.02 o 13 2 1 8.56 27.31 45.16 o 14 2 1 28.35 -59.90 60.52 o -14 3 1 89.50 167.43 52.76 o -13 3 1 1.77 -23.74 42.83 o -12 3 1 151.13 169.30 50.90 o -11 3 1 2506.14 2839.85 105.83 o -10 3 1 118.71 205.45 43.60 o -9 3 1 87.52 109.24 27.65 o -8 3 1 490.09 495.01 32.59 o -7 3 1 1895.22 2249.57 48.94 o -6 3 1 234.02 223.92 21.62 o -5 3 1 7565.04 7802.97 72.42 o -4 3 1 87.23 126.16 17.12 o -3 3 1 1781.10 1642.84 30.61 o -2 3 1 22191.40 25360.85 135.00 o -1 3 1 84.19 2.95 21.10 o 0 3 1 20013.14 18830.61 372.89 o 1 3 1 2588.73 2906.27 49.97 o 2 3 1 17113.33 18296.36 120.26 o 3 3 1 5103.40 4735.78 49.16 o 4 3 1 3464.88 3080.53 44.77 o 5 3 1 1339.70 1229.92 33.14 o 6 3 1 719.46 798.84 29.30 o 7 3 1 274.93 314.07 26.55 o 8 3 1 1765.13 1970.88 50.58 o 9 3 1 88.69 178.76 24.91 o 10 3 1 690.98 611.39 60.98 o 11 3 1 1030.47 1054.88 72.16 o 12 3 1 23.63 18.62 46.71 o 13 3 1 94.35 10.40 57.73 o 14 3 1 321.67 186.05 64.55 o -14 4 1 260.69 375.21 62.54 o -13 4 1 62.27 89.85 46.71 o -12 4 1 7.74 -37.09 47.33 o -11 4 1 107.31 104.59 43.91 o -10 4 1 356.01 335.18 47.79 o -9 4 1 23.30 44.38 25.57 o -8 4 1 347.68 217.24 27.98 o -7 4 1 126.88 98.85 20.08 o -6 4 1 911.24 885.27 32.15 o -5 4 1 925.34 1030.67 33.03 o -4 4 1 7566.63 7773.64 69.24 o -3 4 1 249.14 225.31 19.42 o -2 4 1 187.13 360.01 27.93 o -1 4 1 897.21 773.08 32.90 o 0 4 1 10910.24 12171.10 193.04 o 1 4 1 2860.15 2927.68 54.62 o 2 4 1 33.44 117.62 25.14 o 3 4 1 2045.20 1761.23 35.33 o 4 4 1 103.42 73.09 18.65 o 5 4 1 1274.80 1317.59 36.76 o 6 4 1 135.08 109.40 21.84 o 7 4 1 1736.12 1709.41 44.77 o 8 4 1 867.47 848.50 38.73 o 9 4 1 136.59 159.99 29.30 o 10 4 1 72.16 55.71 42.67 o 11 4 1 744.92 752.75 71.23 o 12 4 1 666.93 535.20 65.95 o 13 4 1 47.64 38.79 51.05 o 14 4 1 71.99 58.04 58.04 o -14 5 1 5.86 11.64 54.16 o -13 5 1 8.36 -10.71 52.45 o -12 5 1 19.26 9.47 48.41 o -11 5 1 42.26 11.48 43.91 o -10 5 1 749.25 798.37 60.98 o -9 5 1 35.01 2.33 27.32 o -8 5 1 39.95 35.07 25.02 o -7 5 1 3.56 9.16 21.40 o -6 5 1 68.33 69.67 18.98 o -5 5 1 909.07 848.34 30.83 o -4 5 1 289.17 215.85 20.19 o -3 5 1 1149.35 1163.66 29.63 o -2 5 1 4.75 0.93 22.81 o -1 5 1 58.89 158.12 25.45 o 0 5 1 17681.43 16574.63 479.65 o 1 5 1 59.75 38.95 24.83 o 2 5 1 24.52 16.14 24.67 o 3 5 1 503.33 680.75 25.90 o 4 5 1 16512.35 15429.81 105.23 o 5 5 1 235.03 215.07 25.02 o 6 5 1 1636.95 1619.09 43.89 o 7 5 1 162.03 154.40 24.36 o 8 5 1 1870.16 1696.99 50.80 o 9 5 1 418.82 393.68 35.44 o 10 5 1 643.78 693.17 58.66 o 11 5 1 121.26 183.42 41.28 o 12 5 1 81.93 123.83 52.60 o 13 5 1 20.30 -54.31 54.31 o 14 5 1 218.55 284.59 66.41 o -13 6 1 57.92 98.85 50.28 o -12 6 1 263.19 257.28 57.57 o -11 6 1 82.32 29.79 51.83 o -10 6 1 578.72 612.16 60.05 o -9 6 1 701.77 797.60 43.01 o -8 6 1 1828.14 1941.24 53.77 o -7 6 1 281.93 254.64 29.41 o -6 6 1 298.39 344.18 27.65 o -5 6 1 227.20 298.40 23.59 o -4 6 1 7389.36 6938.64 73.95 o -3 6 1 219.19 213.37 21.51 o -2 6 1 28.84 48.57 23.28 o -1 6 1 1704.57 1785.91 51.98 o 0 6 1 6838.26 6231.04 322.14 o 1 6 1 65.90 52.60 27.00 o 2 6 1 15.32 -17.69 26.53 o 3 6 1 172.61 221.12 21.51 o 4 6 1 338.46 413.23 25.02 o 5 6 1 3854.69 4074.74 62.54 o 6 6 1 391.18 438.37 30.94 o 7 6 1 79.88 34.60 23.92 o 8 6 1 1986.37 2373.86 58.04 o 9 6 1 205.19 135.16 35.99 o 10 6 1 375.58 298.71 50.74 o 11 6 1 86.74 155.33 48.72 o 12 6 1 81.22 77.59 50.12 o 13 6 1 58.26 67.19 55.55 o -13 7 1 1.20 -3.72 51.52 o -12 7 1 6.19 6.98 46.71 o -11 7 1 91.87 37.24 51.21 o -10 7 1 1921.67 1586.20 86.59 o -9 7 1 285.22 260.54 34.56 o -8 7 1 190.21 251.23 29.85 o -7 7 1 554.11 636.68 35.11 o -6 7 1 3118.42 3072.93 60.68 o -5 7 1 1937.98 1773.34 45.65 o -4 7 1 1248.83 937.57 34.67 o -3 7 1 153.08 153.93 20.41 o -2 7 1 1334.20 1369.57 51.21 o -1 7 1 1033.08 1155.28 46.40 o 0 7 1 9188.70 8197.35 317.41 o 1 7 1 116.00 163.09 31.35 o 2 7 1 177.09 256.19 31.97 o 3 7 1 988.69 1134.79 35.88 o 4 7 1 3168.55 2874.77 54.42 o 5 7 1 1878.15 1768.37 46.96 o 6 7 1 463.00 381.26 31.38 o 7 7 1 240.05 227.49 27.10 o 8 7 1 413.84 411.37 33.47 o 9 7 1 0.04 10.55 26.55 o 10 7 1 671.83 546.22 60.83 o 11 7 1 291.62 174.88 55.09 o 12 7 1 22.94 -35.38 49.19 o 13 7 1 1.32 73.40 51.05 o -13 8 1 1.76 11.79 54.93 o -12 8 1 133.00 104.59 57.88 o -11 8 1 24.99 58.66 48.57 o -10 8 1 1231.69 1144.88 78.36 o -9 8 1 195.49 186.05 34.67 o -8 8 1 2319.50 2129.46 65.18 o -7 8 1 779.63 819.79 43.01 o -6 8 1 25.26 39.72 25.13 o -5 8 1 8.82 13.35 22.82 o -4 8 1 4981.82 5052.80 72.31 o -3 8 1 996.79 860.75 33.80 o -2 8 1 455.99 472.20 36.78 o -1 8 1 281.14 390.58 35.69 o 0 8 1 3546.43 3664.74 148.89 o 1 8 1 290.08 184.66 33.83 o 2 8 1 626.76 539.23 42.21 o 3 8 1 7.14 8.69 18.76 o 4 8 1 157.93 150.99 24.69 o 5 8 1 1527.42 1474.94 45.65 o 6 8 1 448.84 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