#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181083 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/63/2216359.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_2216359_Fobs loop_ _publ_author_name 'Kong, Li-Li' 'Gao, Shan' 'Huo, Li-Hua' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[[bis(1H-benzimidazole-\kN^3^)copper(II)]-\m-3-(4-carboxylatophenoxy)propionato-\k^2^O:O'] N,N-dimethylformamide solvate pentahydrate] ; _journal_coeditor_code CI2497 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3153 _journal_volume 63 _journal_year 2007 _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 102.834 _cell_angle_gamma 90.000 _cell_length_a 12.1791 _cell_length_b 15.8984 _cell_length_c 16.4198 _exptl_crystal_F_000 1404.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ci2497Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 308.72 _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 47862.59 71536.28 1377.89 o 4 0 0 4291.82 4383.75 103.71 o 6 0 0 5037.98 4793.91 124.24 o 8 0 0 220.85 250.40 42.79 o 10 0 0 245.16 182.62 36.71 o 12 0 0 353.26 363.31 51.34 o 14 0 0 63.65 -10.62 82.73 o 2 1 0 1409.31 1136.35 18.50 o 3 1 0 402.24 206.06 13.04 o 4 1 0 1845.94 1475.84 23.18 o 5 1 0 1418.01 1059.78 18.80 o 6 1 0 1889.17 1930.56 29.22 o 7 1 0 197.93 114.73 11.55 o 8 1 0 111.67 125.56 21.56 o 9 1 0 77.71 90.50 37.17 o 10 1 0 34.99 43.16 31.22 o 11 1 0 427.08 448.39 34.43 o 12 1 0 0.48 21.83 26.81 o 13 1 0 120.83 78.90 52.07 o 14 1 0 18.42 -7.00 24.07 o 1 2 0 6340.41 5962.98 50.70 o 2 2 0 5991.07 5552.27 52.97 o 3 2 0 27.73 15.47 8.38 o 4 2 0 39.34 66.67 8.11 o 5 2 0 9725.24 10059.52 172.05 o 6 2 0 2530.54 2880.72 32.49 o 7 2 0 619.63 583.34 20.36 o 8 2 0 158.24 231.87 16.84 o 9 2 0 1556.34 1895.17 34.98 o 10 2 0 14.87 58.93 28.90 o 11 2 0 607.35 765.74 66.43 o 12 2 0 138.25 152.11 30.02 o 13 2 0 2.33 2.18 21.89 o 14 2 0 7.00 -11.19 29.10 o 1 3 0 148.47 277.96 7.89 o 2 3 0 4223.58 4352.35 43.57 o 3 3 0 10117.21 9279.38 95.83 o 4 3 0 18554.34 18275.28 218.23 o 5 3 0 337.60 271.25 20.45 o 6 3 0 76.70 81.93 13.63 o 7 3 0 2709.83 2821.13 34.13 o 8 3 0 953.59 968.34 33.84 o 9 3 0 1344.33 1545.77 38.42 o 10 3 0 3954.71 4145.12 98.44 o 11 3 0 175.39 172.13 14.66 o 12 3 0 241.68 282.55 38.40 o 13 3 0 51.96 77.31 33.94 o 0 4 0 1698.25 1229.16 24.08 o 1 4 0 37.25 23.59 7.78 o 2 4 0 35.85 26.09 10.35 o 3 4 0 612.64 550.56 16.87 o 4 4 0 162.90 196.42 18.35 o 5 4 0 2126.15 1985.49 33.22 o 6 4 0 3319.72 3168.23 44.63 o 7 4 0 592.62 666.73 26.75 o 8 4 0 900.60 890.33 32.70 o 9 4 0 1041.03 1098.71 33.57 o 10 4 0 0.69 7.20 13.53 o 11 4 0 551.10 544.50 108.51 o 12 4 0 132.91 152.92 36.85 o 13 4 0 7.28 -16.07 30.34 o 1 5 0 1697.80 1086.02 19.72 o 2 5 0 3417.50 3681.55 43.41 o 3 5 0 281.05 365.01 20.57 o 4 5 0 31.04 34.80 10.31 o 5 5 0 8033.33 7971.17 115.04 o 6 5 0 61.63 39.45 12.03 o 7 5 0 1457.95 1349.05 81.14 o 8 5 0 11.25 -1.52 9.31 o 9 5 0 311.67 311.94 30.87 o 10 5 0 953.37 1090.46 42.72 o 11 5 0 166.63 132.74 22.95 o 12 5 0 5.39 7.96 11.67 o 13 5 0 138.92 185.94 78.26 o 0 6 0 328.45 258.91 18.64 o 1 6 0 1817.06 1697.33 27.61 o 2 6 0 1203.97 1458.01 22.60 o 3 6 0 12335.33 11373.12 121.41 o 4 6 0 82.35 81.98 11.60 o 5 6 0 4035.25 3840.46 63.01 o 6 6 0 853.60 1060.84 24.92 o 7 6 0 143.47 135.57 17.07 o 8 6 0 295.37 359.71 34.49 o 9 6 0 663.73 659.25 45.03 o 10 6 0 524.43 484.35 36.37 o 11 6 0 110.26 104.41 19.01 o 12 6 0 11.11 25.99 21.01 o 13 6 0 5.94 15.28 17.82 o 1 7 0 21.00 12.06 8.64 o 2 7 0 3501.89 3399.63 42.76 o 3 7 0 227.50 212.20 16.33 o 4 7 0 4674.34 4880.90 59.65 o 5 7 0 525.18 583.84 22.03 o 6 7 0 52.20 64.73 16.86 o 7 7 0 33.14 55.04 19.74 o 8 7 0 93.14 120.32 19.52 o 9 7 0 13.71 25.53 19.72 o 10 7 0 13.17 16.27 14.02 o 11 7 0 65.70 82.94 20.04 o 12 7 0 2.41 -3.03 17.59 o 13 7 0 53.61 29.67 22.12 o 0 8 0 981.21 880.92 26.52 o 1 8 0 40.54 52.54 11.27 o 2 8 0 809.13 694.81 23.28 o 3 8 0 447.22 438.66 17.18 o 4 8 0 2.16 -0.82 7.29 o 5 8 0 1074.78 1033.83 26.08 o 6 8 0 741.45 729.96 34.00 o 7 8 0 188.01 234.86 18.73 o 8 8 0 115.15 128.53 17.76 o 9 8 0 1.80 -10.29 14.39 o 10 8 0 27.68 27.73 21.26 o 11 8 0 3.18 6.69 7.78 o 12 8 0 220.94 243.36 68.28 o 1 9 0 5395.19 5708.74 68.37 o 2 9 0 808.58 905.68 22.14 o 3 9 0 212.33 172.70 15.85 o 4 9 0 192.00 203.09 17.98 o 5 9 0 279.98 268.88 17.65 o 6 9 0 242.79 234.64 24.29 o 7 9 0 580.26 604.72 27.82 o 8 9 0 153.32 166.23 20.17 o 9 9 0 1.47 45.59 22.95 o 10 9 0 0.79 4.14 17.74 o 11 9 0 198.56 159.29 34.20 o 12 9 0 10.10 10.09 16.09 o 0 10 0 4.90 31.55 17.77 o 1 10 0 881.61 777.94 27.87 o 2 10 0 64.34 53.09 12.19 o 3 10 0 2442.36 2197.28 45.37 o 4 10 0 152.40 124.24 19.51 o 5 10 0 531.78 607.08 30.59 o 6 10 0 659.82 739.17 30.06 o 7 10 0 50.63 49.21 18.38 o 8 10 0 5.61 16.23 20.45 o 9 10 0 120.30 131.04 23.27 o 10 10 0 45.71 59.40 32.22 o 11 10 0 175.36 181.66 35.47 o 1 11 0 328.37 355.17 20.61 o 2 11 0 2817.02 2827.61 46.99 o 3 11 0 545.32 602.51 23.27 o 4 11 0 1173.41 1113.02 33.32 o 5 11 0 17.10 45.60 16.84 o 6 11 0 1.79 -7.49 12.58 o 7 11 0 54.19 51.21 18.47 o 8 11 0 83.54 98.84 22.95 o 9 11 0 7.59 8.51 15.98 o 10 11 0 284.68 311.59 37.48 o 11 11 0 0.17 31.52 22.07 o 0 12 0 23.25 18.97 18.42 o 1 12 0 604.62 705.02 22.79 o 2 12 0 840.43 1077.55 29.10 o 3 12 0 599.94 775.98 29.27 o 4 12 0 0.79 20.70 13.17 o 5 12 0 2.63 -5.70 13.27 o 6 12 0 148.66 191.85 25.73 o 7 12 0 316.34 387.96 28.89 o 8 12 0 92.13 74.45 22.46 o 9 12 0 68.78 94.64 21.54 o 10 12 0 0.50 -6.35 24.00 o 1 13 0 565.62 665.73 27.80 o 2 13 0 14.16 2.65 13.52 o 3 13 0 81.57 56.96 16.64 o 4 13 0 222.45 242.24 21.48 o 5 13 0 92.70 111.94 20.98 o 6 13 0 111.75 107.97 24.25 o 7 13 0 276.87 292.96 40.82 o 8 13 0 25.37 3.51 15.04 o 9 13 0 0.92 11.07 16.17 o 10 13 0 0.07 -2.22 18.39 o 0 14 0 841.41 935.36 42.29 o 1 14 0 8.83 -12.60 14.25 o 2 14 0 3.73 20.75 20.22 o 3 14 0 131.93 162.35 21.13 o 4 14 0 14.68 37.45 15.18 o 5 14 0 16.81 -11.88 16.59 o 6 14 0 530.90 638.84 32.17 o 7 14 0 0.17 10.50 19.55 o 8 14 0 8.05 -6.49 21.82 o 9 14 0 59.88 42.08 26.94 o 1 15 0 19.77 8.01 15.35 o 2 15 0 156.55 164.04 20.40 o 3 15 0 97.52 84.29 18.69 o 4 15 0 12.38 24.39 14.76 o 5 15 0 2.65 13.00 15.81 o 6 15 0 2.25 -8.32 15.61 o 7 15 0 1.40 14.43 25.23 o 8 15 0 136.47 102.15 48.99 o 0 16 0 411.05 516.69 81.31 o 1 16 0 164.65 204.65 20.76 o 2 16 0 5.33 0.50 11.31 o 3 16 0 90.00 50.91 24.79 o 4 16 0 61.79 37.68 29.07 o 5 16 0 36.08 8.90 15.30 o 6 16 0 214.40 187.10 76.09 o 7 16 0 32.30 22.50 25.26 o 1 17 0 97.64 63.22 42.27 o 2 17 0 53.94 34.72 23.58 o 3 17 0 20.46 32.58 24.13 o 4 17 0 25.93 34.07 21.65 o 5 17 0 1.42 8.34 15.75 o 6 17 0 0.10 27.65 30.49 o 0 18 0 110.28 132.06 93.25 o 1 18 0 5.40 3.50 12.52 o 2 18 0 16.20 20.77 17.44 o 3 18 0 3.79 -1.22 12.19 o 4 18 0 0.89 -11.84 18.19 o -13 0 1 9.24 28.17 34.69 o -11 0 1 170.94 189.49 49.60 o -9 0 1 2839.51 3061.64 93.71 o -7 0 1 1356.72 1501.53 46.33 o -5 0 1 9619.87 8872.30 117.39 o -3 0 1 455.84 719.48 15.64 o 3 0 1 18956.47 22367.51 483.15 o 5 0 1 2544.55 2417.70 100.73 o 7 0 1 133.87 121.22 34.71 o 9 0 1 6839.93 7528.47 280.05 o 11 0 1 811.74 1010.52 63.56 o 13 0 1 13.34 -3.97 29.71 o -14 1 1 2.07 -9.84 30.94 o -13 1 1 82.33 57.80 28.63 o -12 1 1 8.82 17.80 20.93 o -11 1 1 91.74 83.84 33.51 o -10 1 1 593.60 577.66 32.31 o -9 1 1 948.98 858.67 32.75 o -8 1 1 491.90 411.04 27.31 o -7 1 1 33.89 12.31 5.43 o -6 1 1 1048.34 832.26 58.58 o -5 1 1 1316.35 906.00 13.68 o -4 1 1 2416.83 2332.55 27.79 o -3 1 1 1413.28 1138.97 43.89 o -2 1 1 2864.74 3132.77 28.94 o 2 1 1 7352.05 6518.78 146.70 o 3 1 1 326.00 271.29 17.20 o 4 1 1 1112.68 702.36 23.01 o 5 1 1 3028.97 2999.53 56.61 o 6 1 1 63.20 47.30 7.72 o 7 1 1 4054.28 4407.32 91.10 o 8 1 1 225.63 188.23 36.33 o 9 1 1 7.75 25.05 20.97 o 10 1 1 1396.83 1184.86 60.83 o 11 1 1 452.08 525.31 63.26 o 12 1 1 8.18 38.20 24.63 o 13 1 1 25.79 1.56 22.35 o -14 2 1 273.92 169.40 74.96 o -13 2 1 2.95 22.51 27.25 o -12 2 1 186.54 136.12 35.41 o -11 2 1 2.61 38.97 21.08 o -10 2 1 12.22 0.47 8.72 o -9 2 1 378.61 588.11 26.34 o -8 2 1 1810.79 2042.31 30.38 o -7 2 1 653.76 564.46 24.67 o -6 2 1 4717.51 4517.80 50.10 o -5 2 1 5337.70 5366.93 69.13 o -4 2 1 5788.74 5556.37 69.01 o -3 2 1 199.73 88.87 8.20 o -2 2 1 984.53 608.26 9.24 o -1 2 1 1434.74 1186.75 19.88 o 1 2 1 5904.08 5320.64 55.42 o 2 2 1 12316.65 11977.65 158.91 o 3 2 1 633.91 815.27 42.71 o 4 2 1 7114.68 6580.07 111.25 o 5 2 1 185.09 383.52 11.34 o 6 2 1 6939.43 6759.26 224.79 o 7 2 1 110.06 118.36 10.01 o 8 2 1 285.08 227.99 14.66 o 9 2 1 177.11 161.84 10.95 o 10 2 1 1694.09 2072.08 70.57 o 11 2 1 130.64 228.96 36.22 o 12 2 1 481.74 593.69 63.51 o 13 2 1 23.27 16.75 28.60 o -14 3 1 1.95 -9.70 23.61 o -13 3 1 154.12 252.84 44.62 o -12 3 1 195.25 155.27 29.42 o -11 3 1 2.46 5.45 14.36 o -10 3 1 232.49 250.38 24.79 o -9 3 1 55.02 37.19 11.01 o -8 3 1 34.39 61.92 14.14 o -7 3 1 2857.82 2375.30 32.76 o -6 3 1 497.83 503.73 19.21 o -5 3 1 1826.39 1482.55 36.06 o -4 3 1 1215.78 1035.30 23.16 o -3 3 1 99.90 190.49 9.30 o -2 3 1 226.77 39.97 7.89 o -1 3 1 1347.73 1515.28 16.96 o 0 3 1 4334.46 4753.78 44.56 o 1 3 1 423.96 260.61 9.60 o 2 3 1 9778.44 8400.95 103.20 o 3 3 1 329.76 243.26 14.76 o 4 3 1 2315.93 2060.46 39.54 o 5 3 1 11386.14 11234.72 143.92 o 6 3 1 1033.77 871.95 55.97 o 7 3 1 1827.83 2258.74 40.42 o 8 3 1 197.66 223.92 16.98 o 9 3 1 31.09 25.77 8.78 o 10 3 1 1.85 -2.58 12.01 o 11 3 1 908.92 1002.63 87.47 o 12 3 1 37.00 128.76 44.81 o 13 3 1 360.15 538.24 70.69 o -13 4 1 44.35 37.67 29.19 o -12 4 1 9.41 23.72 16.20 o -11 4 1 737.65 724.42 34.02 o -10 4 1 506.49 638.95 28.68 o -9 4 1 227.55 235.45 14.86 o -8 4 1 87.56 95.98 11.29 o -7 4 1 31.00 41.83 11.69 o -6 4 1 6.81 31.75 15.48 o -5 4 1 7280.76 6853.02 70.01 o -4 4 1 543.34 320.85 13.45 o -3 4 1 9432.20 10149.85 108.67 o -2 4 1 15.69 27.15 9.79 o -1 4 1 1093.07 2215.78 23.81 o 0 4 1 78.57 101.47 9.07 o 1 4 1 17244.45 18426.05 182.03 o 2 4 1 232.46 243.52 13.79 o 3 4 1 565.78 528.48 27.62 o 4 4 1 4.30 10.07 11.00 o 5 4 1 4.15 22.62 12.00 o 6 4 1 2409.72 2265.18 49.29 o 7 4 1 1459.77 1609.49 37.81 o 8 4 1 191.36 264.92 19.25 o 9 4 1 794.46 840.91 34.73 o 10 4 1 44.56 43.20 17.47 o 11 4 1 194.48 230.93 18.75 o 12 4 1 169.97 189.12 59.69 o 13 4 1 36.29 -12.07 34.93 o -13 5 1 70.42 26.50 14.93 o -12 5 1 219.16 257.77 70.32 o -11 5 1 21.10 31.25 16.97 o -10 5 1 1308.37 1336.39 48.44 o -9 5 1 236.84 267.18 13.60 o -8 5 1 51.37 41.69 16.04 o -7 5 1 2080.51 1773.62 47.44 o -6 5 1 441.73 403.16 44.76 o -5 5 1 636.22 784.32 33.34 o -4 5 1 5314.60 4864.03 57.13 o -3 5 1 145.95 512.36 15.98 o -2 5 1 17772.88 16954.47 165.23 o -1 5 1 1579.05 1426.97 21.25 o 0 5 1 996.72 928.07 21.31 o 1 5 1 216.22 375.04 12.26 o 2 5 1 3594.81 2464.44 31.59 o 3 5 1 440.16 402.02 17.51 o 4 5 1 9246.22 9116.40 115.62 o 5 5 1 894.49 756.54 32.21 o 6 5 1 1226.78 996.89 30.65 o 7 5 1 327.26 260.54 16.20 o 8 5 1 919.08 829.29 32.16 o 9 5 1 50.63 52.12 18.08 o 10 5 1 611.65 659.30 46.22 o 11 5 1 70.24 36.50 13.94 o 12 5 1 21.92 18.97 12.41 o 13 5 1 11.44 24.99 35.84 o -13 6 1 19.79 24.06 21.64 o -12 6 1 287.00 337.53 64.99 o -11 6 1 755.10 714.43 41.23 o -10 6 1 595.09 570.80 49.98 o -9 6 1 305.30 345.01 23.94 o -8 6 1 976.46 1102.67 36.11 o -7 6 1 537.93 508.71 24.90 o -6 6 1 402.18 505.28 21.73 o -5 6 1 195.42 243.13 15.51 o -4 6 1 5.13 30.34 8.47 o -3 6 1 110.72 98.20 14.92 o -2 6 1 141.86 93.03 9.36 o -1 6 1 28.24 10.75 7.13 o 0 6 1 4607.66 3429.56 44.15 o 1 6 1 634.67 475.28 16.06 o 2 6 1 100.94 178.49 12.10 o 3 6 1 9913.00 9764.36 104.70 o 4 6 1 16.57 16.73 12.07 o 5 6 1 644.98 712.93 29.23 o 6 6 1 2077.53 2010.59 47.99 o 7 6 1 848.33 1017.39 35.18 o 8 6 1 912.53 984.38 30.69 o 9 6 1 25.88 14.60 4.91 o 10 6 1 7.75 -1.22 10.05 o 11 6 1 11.33 -5.62 18.83 o 12 6 1 177.96 147.60 37.72 o 13 6 1 8.75 76.31 55.50 o -13 7 1 292.12 215.37 71.06 o -12 7 1 14.69 16.42 15.98 o -11 7 1 168.52 137.70 24.03 o -10 7 1 5.03 -4.11 10.16 o -9 7 1 1306.23 1304.19 52.58 o -8 7 1 308.00 340.14 28.37 o -7 7 1 826.52 685.76 23.40 o -6 7 1 27.47 11.37 10.01 o -5 7 1 35.99 14.27 9.01 o -4 7 1 268.13 322.09 13.82 o -3 7 1 3399.23 3068.19 42.61 o -2 7 1 1036.91 834.75 19.32 o -1 7 1 1488.70 1359.66 21.81 o 0 7 1 344.65 232.58 16.16 o 1 7 1 798.36 764.17 19.61 o 2 7 1 181.50 117.82 11.81 o 3 7 1 161.23 175.92 13.73 o 4 7 1 1601.18 1504.72 36.27 o 5 7 1 2693.86 2498.87 51.16 o 6 7 1 9.37 29.81 20.04 o 7 7 1 594.81 578.18 44.12 o 8 7 1 741.53 837.36 37.83 o 9 7 1 642.74 542.04 61.08 o 10 7 1 384.44 381.51 30.73 o 11 7 1 345.27 353.33 35.00 o 12 7 1 0.05 -21.93 21.60 o -12 8 1 154.07 245.21 28.19 o -11 8 1 439.01 386.75 36.87 o -10 8 1 77.54 53.57 19.45 o -9 8 1 30.77 11.66 17.07 o -8 8 1 23.88 68.55 36.58 o -7 8 1 61.70 76.04 16.10 o -6 8 1 67.91 118.07 14.57 o -5 8 1 3167.70 3231.37 46.73 o -4 8 1 99.64 137.33 14.38 o -3 8 1 4504.31 4529.83 55.73 o -2 8 1 1140.18 1117.83 25.35 o -1 8 1 246.83 341.99 12.77 o 0 8 1 767.14 972.70 25.19 o 1 8 1 7.65 14.76 8.45 o 2 8 1 5.43 1.23 9.28 o 3 8 1 1960.57 1898.92 31.15 o 4 8 1 273.83 314.48 16.98 o 5 8 1 309.14 256.54 26.92 o 6 8 1 522.28 519.30 26.98 o 7 8 1 380.34 384.50 35.65 o 8 8 1 320.14 343.70 26.42 o 9 8 1 1292.81 1304.73 31.56 o 10 8 1 0.83 -3.30 10.28 o 11 8 1 127.61 86.61 20.65 o 12 8 1 9.71 12.76 22.35 o -12 9 1 35.59 37.09 28.55 o -11 9 1 10.69 22.39 25.02 o -10 9 1 246.01 339.23 35.30 o -9 9 1 158.76 178.94 34.65 o -8 9 1 3.49 19.04 15.14 o -7 9 1 117.51 156.96 22.97 o -6 9 1 134.06 132.12 14.05 o -5 9 1 929.12 1173.86 42.66 o -4 9 1 1880.92 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