#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204009.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_2204009_Fobs loop_ _publ_author_name 'Liu, Yu' 'Xu, Duan-Jun' _publ_section_title ; catena-Poly[[[aquabis(1H-benzimidazole-\kN^3^)nickel(II)]-\m-isophthalato-\k^2^O:O'] hemihydrate] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1092 _journal_page_last m1094 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 60.813 _cell_angle_beta 88.719 _cell_angle_gamma 80.625 _cell_length_a 12.1060 _cell_length_b 13.7927 _cell_length_c 13.8994 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.8334 _[local]_cod_data_source_file cv6339Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lyc (hangda)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 402.14 _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 14.09 26.26 5.40 o 2 0 0 14506.10 14904.39 90.27 o 3 0 0 5497.35 5390.34 78.04 o 4 0 0 434.28 455.91 13.72 o 5 0 0 4329.81 4387.84 40.77 o 6 0 0 3588.69 3490.89 18.40 o 7 0 0 445.55 461.51 23.51 o 8 0 0 1783.05 1832.24 37.03 o 9 0 0 643.10 652.04 41.66 o 10 0 0 182.86 212.82 27.33 o 11 0 0 473.24 476.42 27.43 o 12 0 0 400.23 351.73 27.84 o 13 0 0 331.25 297.76 30.53 o 14 0 0 370.15 348.47 90.25 o -14 1 0 17.15 -65.22 96.82 o -13 1 0 409.07 279.65 89.78 o -12 1 0 1717.17 1687.09 103.13 o -11 1 0 6.25 5.58 22.59 o -10 1 0 1006.21 1010.78 32.70 o -9 1 0 277.86 296.94 39.65 o -8 1 0 1.46 23.81 34.75 o -7 1 0 434.27 356.97 58.81 o -6 1 0 9258.27 9382.06 118.66 o -5 1 0 104.80 91.45 8.64 o -4 1 0 1742.00 1558.73 12.38 o -3 1 0 1013.55 934.54 15.37 o -2 1 0 2944.38 2899.08 27.00 o -1 1 0 130.44 184.73 10.36 o 0 1 0 460.61 414.20 3.87 o 1 1 0 3904.90 3806.78 80.12 o 2 1 0 4386.68 4491.27 64.07 o 3 1 0 2504.64 2346.70 25.26 o 4 1 0 388.23 362.32 12.92 o 5 1 0 1496.04 1529.23 33.08 o 6 1 0 150.08 158.91 17.85 o 7 1 0 11336.05 11190.39 70.38 o 8 1 0 213.96 243.42 35.77 o 9 1 0 3172.97 3201.81 59.20 o 10 1 0 720.52 738.21 49.11 o 11 1 0 88.31 152.82 56.40 o 12 1 0 423.96 467.45 54.43 o 13 1 0 2406.72 2322.36 34.89 o 14 1 0 89.77 131.56 27.30 o -13 2 0 186.84 287.94 92.28 o -12 2 0 345.74 348.20 63.19 o -11 2 0 36.44 13.51 14.65 o -10 2 0 6.89 37.35 34.74 o -9 2 0 0.21 -13.42 88.60 o -8 2 0 2714.68 2618.78 38.06 o -7 2 0 68.38 50.33 37.80 o -6 2 0 3111.18 3076.33 15.29 o -5 2 0 5285.48 5295.25 28.96 o -4 2 0 13.13 59.93 50.36 o -3 2 0 7189.32 7294.73 77.91 o -2 2 0 50896.51 52101.95 79.42 o -1 2 0 1192.52 1204.07 13.03 o 0 2 0 12687.81 12569.44 21.92 o 1 2 0 2151.23 618.55 778.83 o 2 2 0 3861.76 3536.41 29.80 o 3 2 0 528.96 444.05 9.33 o 4 2 0 128.43 183.75 12.53 o 5 2 0 213.01 187.54 14.48 o 6 2 0 2447.05 2460.71 58.96 o 7 2 0 591.93 569.43 30.99 o 8 2 0 15.48 -9.97 23.19 o 9 2 0 1756.78 1866.56 44.50 o 10 2 0 2.99 -2.37 34.23 o 11 2 0 598.92 580.47 80.16 o 12 2 0 260.09 223.19 43.64 o 13 2 0 109.95 65.26 60.22 o 14 2 0 20.87 51.11 32.38 o -13 3 0 10.59 42.23 97.44 o -12 3 0 682.23 910.75 90.72 o -11 3 0 52.56 153.61 116.37 o -10 3 0 1023.07 1051.24 58.96 o -9 3 0 137.31 156.42 71.56 o -8 3 0 1.73 46.83 44.40 o -7 3 0 2202.61 2215.59 45.50 o -6 3 0 942.82 848.06 17.47 o -5 3 0 1558.58 1428.36 56.91 o -4 3 0 13190.22 13601.80 138.38 o -3 3 0 3295.94 3186.82 68.14 o -2 3 0 832.45 844.25 19.22 o -1 3 0 5346.60 5367.13 43.79 o 0 3 0 16.47 49.97 12.60 o 1 3 0 8610.85 8666.10 81.41 o 2 3 0 5050.46 5176.89 41.76 o 3 3 0 4703.73 4598.89 13.60 o 4 3 0 266.77 248.15 10.23 o 5 3 0 2821.30 2717.46 50.67 o 6 3 0 165.20 171.26 17.04 o 7 3 0 7340.81 7139.08 135.46 o 8 3 0 23.21 34.52 27.66 o 9 3 0 847.55 839.34 69.55 o 10 3 0 802.50 906.09 57.32 o 11 3 0 530.57 608.88 74.61 o 12 3 0 1221.84 1319.76 100.57 o 13 3 0 251.15 301.86 41.19 o 14 3 0 23.87 40.78 34.23 o -13 4 0 9.33 199.26 102.76 o -12 4 0 223.95 129.82 96.50 o -11 4 0 291.86 379.87 115.66 o -10 4 0 653.96 548.76 61.60 o -9 4 0 56.10 100.60 119.34 o -8 4 0 1083.57 1076.13 50.40 o -7 4 0 364.56 289.99 43.39 o -6 4 0 291.95 282.60 38.64 o -5 4 0 4485.00 4351.54 31.78 o -4 4 0 17.84 -6.29 30.47 o -3 4 0 3766.53 3520.32 23.43 o -2 4 0 457.41 487.12 16.31 o -1 4 0 84.70 76.54 15.55 o 0 4 0 678.30 744.73 14.51 o 1 4 0 2261.37 2334.03 28.78 o 2 4 0 8067.07 8107.17 49.89 o 4 4 0 1198.84 1080.14 40.82 o 5 4 0 10312.37 10297.27 199.73 o 6 4 0 705.86 724.81 19.11 o 7 4 0 4.32 -22.21 43.48 o 8 4 0 672.56 634.07 48.49 o 9 4 0 1703.88 1652.79 31.94 o 10 4 0 7.51 40.41 36.97 o 11 4 0 663.31 704.68 37.01 o 12 4 0 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0 433.67 365.92 34.52 o -5 6 0 576.16 494.52 20.90 o -4 6 0 413.65 446.90 14.36 o -3 6 0 1857.24 1845.46 75.31 o -2 6 0 753.08 780.88 17.87 o -1 6 0 205.89 233.14 16.13 o 0 6 0 628.05 610.40 20.85 o 1 6 0 11.39 -1.80 27.76 o 2 6 0 2066.75 2031.28 27.84 o 3 6 0 4238.72 4324.95 54.12 o 4 6 0 660.13 709.62 46.14 o 5 6 0 17.94 -50.05 50.05 o 6 6 0 2686.15 2426.17 58.65 o 7 6 0 79.39 92.12 53.96 o 8 6 0 1365.56 1346.81 61.94 o 9 6 0 3.08 50.99 60.69 o 10 6 0 0.30 -4.85 66.79 o 11 6 0 0.32 -67.10 67.10 o 12 6 0 442.44 512.07 74.76 o 13 6 0 74.18 125.75 74.61 o 14 6 0 813.36 863.91 55.83 o -11 7 0 68.69 -107.29 107.29 o -10 7 0 11.85 54.90 94.47 o -9 7 0 939.17 978.08 66.41 o -8 7 0 1.44 -57.30 77.81 o -7 7 0 480.81 615.84 54.24 o -6 7 0 25.48 38.00 22.13 o -5 7 0 252.22 265.33 14.89 o -4 7 0 1625.44 1577.22 61.52 o -3 7 0 54.98 54.13 22.58 o -2 7 0 2986.29 2991.22 26.99 o -1 7 0 20.22 42.43 39.44 o 0 7 0 85.56 112.38 23.91 o 1 7 0 761.14 765.77 44.42 o 2 7 0 5251.03 5039.62 101.98 o 3 7 0 293.92 291.54 47.86 o 4 7 0 946.67 798.92 50.68 o 5 7 0 200.91 297.02 52.08 o 6 7 0 19.09 -11.73 57.09 o 7 7 0 10.14 -61.15 61.15 o 8 7 0 446.05 401.50 65.07 o 9 7 0 46.66 107.92 67.57 o 10 7 0 1332.95 1278.47 76.64 o 11 7 0 196.33 42.07 77.89 o 13 7 0 25.65 -58.65 79.61 o -10 8 0 468.89 551.65 103.70 o -9 8 0 500.68 366.46 94.47 o -8 8 0 1734.36 1640.86 91.34 o -7 8 0 373.65 246.49 56.64 o -6 8 0 768.01 703.91 27.09 o -5 8 0 1964.78 1967.50 97.89 o -4 8 0 114.42 101.05 19.21 o -3 8 0 910.29 909.19 21.68 o -2 8 0 1821.08 1750.37 61.09 o -1 8 0 23.56 13.90 27.41 o 0 8 0 5294.86 5061.39 205.03 o 1 8 0 987.91 993.74 45.07 o 2 8 0 1911.04 1803.45 44.42 o 3 8 0 10.17 115.43 50.05 o 4 8 0 2.09 -54.12 54.12 o 5 8 0 239.19 263.23 60.53 o 6 8 0 748.67 695.38 63.81 o 7 8 0 7.14 44.42 67.72 o 8 8 0 185.03 64.60 72.42 o 9 8 0 571.16 490.02 75.08 o 10 8 0 587.87 509.42 82.27 o 11 8 0 792.73 772.18 86.18 o 12 8 0 664.97 734.80 88.21 o 13 8 0 3.06 189.41 89.93 o -9 9 0 35.51 318.13 99.01 o -8 9 0 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