#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015712.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_2015712_Fobs loop_ _publ_author_name 'Kong, Li-Li' 'Gao, Shan' 'Huo, Li-Hua' 'Zhao, Hui' _publ_section_title ; Poly[[di-\m~3~-acetato-di-\m~2~-aqua-diaqua-di-\m~3~-hydroxo-tricopper(II)] naphthalene-1,5-disulfonate] ; _journal_coeditor_code SQ3048 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m632 _journal_page_last m634 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.310 _cell_angle_beta 77.377 _cell_angle_gamma 77.564 _cell_length_a 5.6035 _cell_length_b 8.9812 _cell_length_c 12.1192 _exptl_crystal_F_000 353.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file sq3048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.83 _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, -z' 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 3543.43 3640.06 27.12 o 2 0 0 54.28 40.79 0.53 o 3 0 0 374.20 400.58 2.32 o 4 0 0 626.27 625.40 4.91 o 5 0 0 594.61 591.89 4.80 o 6 0 0 11.19 12.13 1.53 o -6 1 0 1.74 1.63 1.20 o -5 1 0 225.80 221.99 2.17 o -4 1 0 248.21 249.36 1.82 o -3 1 0 12.13 7.61 0.64 o -2 1 0 3187.05 3419.44 28.66 o -1 1 0 5007.68 5093.29 51.42 o 1 1 0 1.72 9.15 0.73 o 2 1 0 8692.81 8763.13 164.89 o 3 1 0 293.98 269.55 2.96 o 4 1 0 2551.32 2570.17 24.39 o 5 1 0 9.58 8.76 1.17 o 6 1 0 62.38 62.13 1.35 o 7 1 0 363.41 345.49 6.55 o -6 2 0 44.74 44.60 1.77 o -5 2 0 1214.66 1213.82 12.17 o -4 2 0 185.16 184.01 2.39 o -3 2 0 2160.73 2156.04 16.04 o -2 2 0 1495.71 1586.80 16.22 o -1 2 0 1550.03 1551.11 13.35 o 0 2 0 8111.17 7796.20 89.80 o 1 2 0 135.12 132.49 1.58 o 2 2 0 9974.43 9832.71 170.42 o 3 2 0 133.30 113.35 0.95 o 4 2 0 90.46 81.25 3.39 o 5 2 0 23.12 26.83 0.98 o 6 2 0 1751.20 1716.12 12.93 o 7 2 0 32.74 36.93 4.88 o -6 3 0 24.24 25.35 1.51 o -5 3 0 500.82 499.06 4.84 o -4 3 0 185.76 178.31 2.83 o -3 3 0 1424.95 1413.33 11.21 o -2 3 0 2882.09 3012.11 29.80 o -1 3 0 6510.66 6449.72 72.14 o 0 3 0 2882.53 3081.51 29.21 o 1 3 0 2236.46 2332.34 20.01 o 2 3 0 1303.21 1239.18 10.07 o 3 3 0 78.88 76.68 1.20 o 4 3 0 1750.36 1745.59 14.38 o 5 3 0 76.81 74.95 1.32 o 6 3 0 337.25 333.08 3.23 o 7 3 0 5.69 5.82 2.21 o -6 4 0 5.65 6.15 1.75 o -5 4 0 735.64 725.93 6.94 o -4 4 0 0.49 0.96 1.11 o -3 4 0 203.80 190.35 3.21 o -2 4 0 103.23 119.74 4.63 o -1 4 0 4660.54 4675.85 49.33 o 0 4 0 194.38 213.59 2.70 o 1 4 0 1769.42 1619.95 14.00 o 2 4 0 151.16 177.25 1.62 o 3 4 0 2107.49 2211.68 19.10 o 4 4 0 765.46 741.99 13.49 o 5 4 0 244.91 251.80 1.90 o 6 4 0 860.95 831.89 9.68 o 7 4 0 27.93 23.60 2.81 o -5 5 0 7.23 8.73 1.44 o -4 5 0 26.49 34.68 1.87 o -3 5 0 2173.80 2159.16 18.47 o -2 5 0 646.91 687.33 6.69 o -1 5 0 1925.48 1848.17 18.33 o 0 5 0 459.72 458.53 4.30 o 1 5 0 4830.08 4901.95 56.13 o 2 5 0 353.05 367.04 3.14 o 3 5 0 976.55 935.40 7.46 o 4 5 0 94.47 98.49 1.53 o 5 5 0 575.22 590.32 5.22 o 6 5 0 178.34 168.20 3.63 o -5 6 0 0.64 1.71 2.75 o -4 6 0 467.25 458.97 10.12 o -3 6 0 3.30 3.36 1.42 o -2 6 0 306.86 300.04 4.81 o -1 6 0 632.36 626.31 6.76 o 0 6 0 861.27 875.62 8.97 o 1 6 0 7727.88 7853.41 98.99 o 2 6 0 197.93 189.88 2.59 o 3 6 0 477.42 493.41 6.31 o 4 6 0 76.34 74.42 1.48 o 5 6 0 378.88 369.46 4.36 o -4 7 0 85.79 89.85 2.61 o -3 7 0 45.87 50.00 2.28 o -2 7 0 68.60 68.50 2.60 o -1 7 0 795.81 764.28 8.03 o 0 7 0 1.38 2.15 1.58 o 1 7 0 147.04 135.33 4.98 o 2 7 0 22.94 21.68 1.34 o 3 7 0 2767.87 2782.07 27.59 o 4 7 0 209.19 209.13 2.61 o 5 7 0 656.39 664.27 12.22 o -4 8 0 614.96 640.10 7.31 o -3 8 0 120.19 129.15 3.30 o -2 8 0 739.47 728.09 8.91 o -1 8 0 12.44 10.30 3.58 o 0 8 0 1.41 8.01 8.40 o 1 8 0 1079.54 1057.08 15.23 o 2 8 0 4.74 5.71 1.37 o 3 8 0 314.16 309.80 4.20 o 4 8 0 59.56 59.41 2.51 o 5 8 0 99.96 93.32 3.59 o -3 9 0 32.01 36.94 2.83 o -2 9 0 355.35 344.41 7.32 o -1 9 0 160.23 168.70 4.94 o 0 9 0 606.70 627.12 7.71 o 1 9 0 1.28 0.36 1.52 o 2 9 0 159.81 157.64 3.50 o 3 9 0 118.17 112.07 3.93 o 4 9 0 0.16 0.58 1.28 o 5 9 0 652.74 657.61 13.51 o -2 10 0 348.31 357.95 8.19 o -1 10 0 25.72 20.92 3.45 o 0 10 0 200.79 202.58 14.17 o 1 10 0 15.63 14.14 2.78 o 2 10 0 334.47 322.69 12.00 o 3 10 0 3.01 3.99 1.59 o 4 10 0 464.42 455.78 14.79 o 0 11 0 339.76 356.64 6.65 o 1 11 0 59.00 70.28 3.33 o 2 11 0 280.10 292.57 5.98 o 3 11 0 10.60 8.67 2.42 o -3 -11 1 4.21 4.51 2.15 o -2 -11 1 281.82 287.12 7.69 o -1 -11 1 121.56 133.15 4.98 o 0 -11 1 818.28 863.27 15.88 o -4 -10 1 0.86 1.05 1.39 o -3 -10 1 118.37 116.50 9.02 o -2 -10 1 24.68 24.48 2.52 o -1 -10 1 616.98 593.60 7.47 o 0 -10 1 57.84 62.49 3.08 o 1 -10 1 149.67 136.29 4.29 o 2 -10 1 582.87 599.58 9.25 o -5 -9 1 443.26 429.33 5.56 o -4 -9 1 15.09 12.80 1.44 o -3 -9 1 274.77 263.96 6.25 o -2 -9 1 316.90 295.23 4.69 o -1 -9 1 83.50 80.42 3.17 o 0 -9 1 153.50 156.11 4.33 o 1 -9 1 3.44 2.85 2.48 o 2 -9 1 178.88 176.50 4.50 o 3 -9 1 13.74 12.03 5.21 o -5 -8 1 260.02 260.04 6.68 o -4 -8 1 10.49 11.33 1.14 o -3 -8 1 1610.16 1591.99 15.18 o -2 -8 1 1274.80 1244.30 18.17 o -1 -8 1 2184.84 2157.83 21.97 o 0 -8 1 210.23 203.87 3.50 o 1 -8 1 70.88 66.87 2.93 o 2 -8 1 192.06 201.12 5.44 o 3 -8 1 46.54 48.01 6.43 o 4 -8 1 241.73 249.78 4.94 o -5 -7 1 484.77 467.08 9.50 o -4 -7 1 34.00 34.06 1.72 o -3 -7 1 194.82 191.04 4.07 o -2 -7 1 236.95 234.73 2.81 o -1 -7 1 2430.11 2403.18 27.10 o 0 -7 1 320.73 315.44 4.01 o 1 -7 1 1363.00 1351.18 13.72 o 2 -7 1 5.26 3.76 3.16 o 3 -7 1 35.35 38.35 4.33 o 4 -7 1 344.69 342.74 4.89 o -5 -6 1 243.31 237.45 5.52 o -4 -6 1 72.24 74.72 2.06 o -3 -6 1 1942.45 1931.87 17.84 o -2 -6 1 56.45 52.20 2.15 o -1 -6 1 2810.77 2830.63 52.19 o 0 -6 1 21.84 22.93 2.55 o 1 -6 1 1059.91 998.86 9.65 o 2 -6 1 55.43 62.81 10.30 o 3 -6 1 829.13 833.54 7.31 o 4 -6 1 129.66 117.91 5.91 o 5 -6 1 242.21 240.93 3.62 o -6 -5 1 288.36 293.77 10.23 o -5 -5 1 0.37 0.98 0.61 o -4 -5 1 1917.94 1972.69 19.06 o -3 -5 1 84.09 85.26 1.28 o -2 -5 1 107.99 99.92 3.72 o -1 -5 1 3289.79 3300.89 32.14 o 0 -5 1 64.27 46.24 1.42 o 1 -5 1 4711.45 4890.71 59.15 o 2 -5 1 22.15 29.19 5.60 o 3 -5 1 71.66 81.58 2.00 o 4 -5 1 132.03 120.65 2.44 o 5 -5 1 283.14 298.97 4.11 o -6 -4 1 537.67 537.04 12.99 o -5 -4 1 287.43 277.22 2.91 o -4 -4 1 45.09 46.43 0.92 o -3 -4 1 46.44 41.79 0.77 o -2 -4 1 2383.37 2489.28 22.30 o -1 -4 1 6.46 4.68 0.67 o 0 -4 1 3484.01 3619.02 35.53 o 1 -4 1 1095.81 1107.19 9.58 o 2 -4 1 402.31 389.32 4.59 o 3 -4 1 3743.54 3789.50 52.60 o 4 -4 1 324.08 335.31 4.73 o 5 -4 1 920.59 913.48 8.56 o 6 -4 1 24.67 21.84 2.14 o -6 -3 1 635.94 617.76 9.90 o -5 -3 1 492.97 488.82 4.92 o -4 -3 1 4208.70 4469.77 46.79 o -3 -3 1 222.23 220.78 2.11 o -2 -3 1 2267.54 2211.08 18.95 o -1 -3 1 41.11 51.04 1.01 o 0 -3 1 1886.13 2012.51 31.32 o 1 -3 1 2957.07 2967.91 54.99 o 2 -3 1 1394.90 1427.36 13.15 o 3 -3 1 4.98 5.10 0.88 o 4 -3 1 148.10 149.77 2.44 o 5 -3 1 722.01 735.18 6.66 o 6 -3 1 169.21 176.75 3.19 o -6 -2 1 125.33 125.20 1.59 o -5 -2 1 593.90 610.59 4.64 o -4 -2 1 86.83 88.01 1.13 o -3 -2 1 52.96 44.99 0.76 o -2 -2 1 10793.51 10518.63 131.47 o -1 -2 1 7493.67 7111.66 140.64 o 0 -2 1 10751.10 10464.29 131.86 o 1 -2 1 2045.15 2147.32 19.17 o 2 -2 1 773.47 721.09 5.15 o 3 -2 1 1132.82 1208.38 9.04 o 4 -2 1 152.00 151.66 1.71 o 5 -2 1 863.86 845.02 7.16 o 6 -2 1 15.12 18.72 1.35 o -6 -1 1 158.55 155.13 3.42 o -5 -1 1 8.27 9.30 0.98 o -4 -1 1 1521.73 1540.32 11.21 o -3 -1 1 111.39 114.96 1.30 o -2 -1 1 2602.43 2789.28 20.42 o -1 -1 1 27.82 33.65 0.32 o 1 -1 1 2209.10 2325.26 19.76 o 2 -1 1 6375.94 6456.26 58.18 o 3 -1 1 50.70 51.06 1.37 o 4 -1 1 1134.79 1143.88 9.97 o 5 -1 1 42.19 48.69 1.91 o 6 -1 1 0.99 5.74 1.90 o -6 0 1 231.80 246.48 2.86 o -5 0 1 743.98 747.92 6.39 o -4 0 1 399.14 383.53 4.14 o -3 0 1 925.63 932.10 5.54 o -2 0 1 403.93 382.43 2.21 o -1 0 1 3117.26 3155.19 38.73 o 1 0 1 1208.91 1334.77 6.91 o 2 0 1 1300.52 1270.42 10.45 o 3 0 1 112.69 123.85 1.11 o 4 0 1 1668.83 1668.95 12.01 o 5 0 1 16.90 21.84 1.05 o 6 0 1 290.70 289.87 3.29 o 7 0 1 52.09 49.44 1.67 o -6 1 1 20.59 22.47 2.82 o -5 1 1 444.50 440.00 3.75 o -4 1 1 31.74 29.25 1.15 o -3 1 1 2221.98 2157.67 14.27 o -2 1 1 56.41 65.53 1.11 o -1 1 1 35.62 42.90 0.62 o 1 1 1 100.60 105.32 1.45 o 2 1 1 6265.91 6249.02 87.01 o 3 1 1 7.65 4.98 1.50 o 4 1 1 1466.31 1431.08 12.18 o 5 1 1 19.44 16.99 0.95 o 6 1 1 601.27 599.92 7.47 o 7 1 1 0.00 3.64 1.79 o -6 2 1 103.58 107.24 1.91 o -5 2 1 414.07 423.30 3.91 o -4 2 1 1.37 2.69 0.89 o -3 2 1 1927.88 1861.41 20.07 o -2 2 1 56.37 74.32 1.43 o -1 2 1 4416.10 4526.38 46.38 o 0 2 1 2061.21 2199.59 27.08 o 1 2 1 2777.96 2826.69 25.20 o 2 2 1 1271.46 1311.28 14.19 o 3 2 1 196.59 218.81 1.50 o 4 2 1 1668.77 1745.84 12.89 o 5 2 1 316.43 321.07 2.81 o 6 2 1 1268.23 1242.50 9.18 o 7 2 1 19.78 27.03 4.00 o -6 3 1 15.64 14.52 1.43 o -5 3 1 249.72 242.91 4.37 o -4 3 1 27.54 31.29 1.56 o -3 3 1 3126.34 3165.23 26.35 o -2 3 1 851.64 846.75 6.15 o -1 3 1 2895.57 2591.93 24.53 o 0 3 1 28.98 25.55 1.56 o 1 3 1 375.51 370.96 4.36 o 2 3 1 993.67 1047.36 7.93 o 3 3 1 852.67 890.83 10.65 o 4 3 1 81.75 82.95 1.63 o 5 3 1 45.07 43.16 2.00 o 6 3 1 741.91 728.15 7.13 o 7 3 1 107.02 102.54 3.30 o -5 4 1 61.96 65.67 1.74 o -4 4 1 279.77 270.32 4.03 o -3 4 1 90.92 92.80 3.32 o -2 4 1 297.24 314.90 7.00 o -1 4 1 9366.73 9650.38 163.36 o 0 4 1 3639.01 3684.68 36.24 o 1 4 1 3636.72 3520.62 33.79 o 2 4 1 594.12 614.50 5.12 o 3 4 1 2215.86 2369.71 21.58 o 4 4 1 614.93 665.38 9.89 o 5 4 1 54.53 50.54 0.92 o 6 4 1 366.04 358.24 3.78 o 7 4 1 21.22 18.84 2.36 o -5 5 1 35.36 40.17 2.42 o -4 5 1 20.45 24.35 3.84 o -3 5 1 964.13 971.00 10.27 o -2 5 1 4.68 8.58 1.37 o -1 5 1 455.42 414.70 4.85 o 0 5 1 122.58 115.51 2.31 o 1 5 1 1585.68 1496.99 14.53 o 2 5 1 2.45 5.10 0.95 o 3 5 1 1527.05 1561.12 14.05 o 4 5 1 274.50 259.51 4.69 o 5 5 1 1112.66 1149.67 8.25 o 6 5 1 33.10 33.64 1.00 o -5 6 1 65.32 69.06 5.10 o -4 6 1 467.55 477.56 5.54 o -3 6 1 23.04 23.00 1.55 o -2 6 1 432.86 413.24 5.77 o -1 6 1 773.80 801.03 7.82 o 0 6 1 1134.35 1145.98 11.47 o 1 6 1 2886.32 2849.78 35.53 o 2 6 1 6.44 4.69 0.97 o 3 6 1 355.02 350.20 3.77 o 4 6 1 1.72 1.34 1.32 o 5 6 1 635.93 644.33 6.77 o 6 6 1 6.95 8.74 0.87 o -4 7 1 153.63 140.23 3.92 o -3 7 1 152.76 153.02 3.27 o -2 7 1 787.89 805.42 8.99 o -1 7 1 9.94 7.16 2.04 o 0 7 1 681.20 675.85 6.95 o 1 7 1 90.34 102.87 5.03 o 2 7 1 0.08 1.16 1.62 o 3 7 1 1429.59 1419.30 13.08 o 4 7 1 82.60 81.73 1.92 o 5 7 1 499.95 520.46 7.91 o 6 7 1 20.46 24.43 1.21 o -3 8 1 25.79 28.00 2.38 o -2 8 1 597.16 574.96 15.63 o -1 8 1 2.18 4.01 2.73 o 0 8 1 134.10 139.71 3.77 o 1 8 1 0.33 0.62 1.68 o 2 8 1 532.43 521.78 6.42 o 3 8 1 1.65 1.62 1.13 o 4 8 1 54.37 62.31 2.00 o 5 8 1 397.00 389.91 5.59 o -3 9 1 23.37 22.28 2.32 o -2 9 1 683.16 669.53 9.04 o -1 9 1 403.54 386.04 5.98 o 0 9 1 1003.45 975.95 12.51 o 1 9 1 11.80 10.09 1.90 o 2 9 1 97.22 105.30 6.50 o 3 9 1 0.31 -0.76 1.61 o 4 9 1 197.83 193.84 5.25 o 5 9 1 29.07 27.28 1.40 o -2 10 1 20.21 18.27 3.03 o -1 10 1 0.09 2.07 2.33 o 0 10 1 529.72 542.21 7.61 o 1 10 1 197.92 193.95 4.97 o 2 10 1 559.85 544.68 7.90 o 3 10 1 142.83 137.12 4.73 o 4 10 1 273.79 266.57 5.86 o 0 11 1 54.54 54.84 11.23 o 1 11 1 0.12 0.47 2.66 o 2 11 1 137.38 144.79 4.66 o 3 11 1 7.80 10.11 2.51 o -3 -11 2 46.06 40.53 5.30 o -2 -11 2 71.01 73.73 3.61 o -1 -11 2 10.88 9.92 2.82 o 0 -11 2 133.67 139.77 4.36 o -4 -10 2 87.59 91.71 1.90 o -3 -10 2 426.89 424.15 7.86 o -2 -10 2 5.75 2.14 1.53 o -1 -10 2 134.09 133.59 4.06 o 0 -10 2 432.14 436.55 9.35 o 1 -10 2 94.97 97.62 4.58 o 2 -10 2 405.12 414.55 7.33 o -4 -9 2 21.12 25.55 1.44 o -3 -9 2 207.74 209.45 4.44 o -2 -9 2 209.21 203.24 12.97 o -1 -9 2 1686.11 1682.59 19.01 o 0 -9 2 28.35 30.97 2.33 o 1 -9 2 164.97 166.11 3.97 o 2 -9 2 162.35 169.67 5.39 o 3 -9 2 1.05 1.97 3.13 o -5 -8 2 348.44 381.35 13.49 o -4 -8 2 20.03 22.88 1.14 o -3 -8 2 1039.04 1013.61 9.97 o -2 -8 2 65.55 63.11 4.25 o -1 -8 2 128.01 122.97 3.15 o 0 -8 2 273.07 275.12 4.04 o 1 -8 2 589.52 576.78 8.44 o 2 -8 2 1.19 1.42 2.38 o 3 -8 2 127.15 141.21 5.12 o 4 -8 2 24.15 21.66 2.32 o -5 -7 2 20.82 18.67 3.38 o -4 -7 2 298.33 292.21 2.87 o -3 -7 2 281.75 293.47 2.84 o -2 -7 2 328.98 326.84 3.88 o -1 -7 2 3500.87 3440.15 36.09 o 0 -7 2 529.15 511.20 6.29 o 1 -7 2 1111.82 1166.88 11.82 o 2 -7 2 89.53 81.41 2.77 o 3 -7 2 127.95 124.14 6.11 o 4 -7 2 7.72 9.61 2.50 o -5 -6 2 196.14 189.04 4.13 o -4 -6 2 170.80 178.66 2.54 o -3 -6 2 0.78 2.07 0.83 o -2 -6 2 1244.46 1214.67 13.47 o -1 -6 2 16.26 15.78 1.18 o 0 -6 2 3.68 12.76 3.61 o 1 -6 2 1714.81 1708.73 49.45 o 2 -6 2 61.37 67.85 7.56 o 3 -6 2 1475.89 1467.52 17.13 o 4 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