#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223104.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_2223104_Fobs loop_ _publ_author_name 'Lian, Heng-Chi' 'Ni, Qing-Ling' 'Jiang, Xuan-Feng' 'Cen, Zhong-Min' 'Lin, Jia-Huang' _publ_section_title ; Tetraaquabis(2-methylbenzimidazolium-1,3-diacetato-\kO)zinc(II) tetrahydrate ; _journal_coeditor_code HK2732 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1091 _journal_volume 65 _journal_year 2009 _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 104.467 _cell_angle_gamma 90.000 _cell_length_a 7.2749 _cell_length_b 21.2647 _cell_length_c 9.7794 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7806 _[local]_cod_data_source_file hk2732Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.20 _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 39283.09 40123.04 436.68 o 4 0 0 16841.42 17736.29 288.63 o 6 0 0 9635.42 9202.86 171.43 o 8 0 0 1067.07 1064.26 47.35 o 1 1 0 3723.68 3545.96 32.55 o 2 1 0 2801.80 2889.14 26.46 o 3 1 0 964.39 910.15 14.73 o 4 1 0 1568.65 1627.85 36.10 o 5 1 0 1831.05 1789.14 46.67 o 6 1 0 1823.24 1753.61 53.52 o 7 1 0 449.15 443.07 19.81 o 8 1 0 492.83 415.96 21.80 o 9 1 0 37.34 32.15 15.62 o 0 2 0 294.26 347.75 8.47 o 1 2 0 15.92 11.56 3.48 o 2 2 0 16438.76 18627.93 146.41 o 3 2 0 3.82 1.74 2.18 o 4 2 0 1878.27 2205.46 28.57 o 5 2 0 114.15 113.20 7.97 o 6 2 0 535.47 491.96 19.07 o 7 2 0 178.71 182.27 17.47 o 8 2 0 165.91 122.31 17.24 o 9 2 0 87.11 74.75 17.54 o 1 3 0 2653.36 2686.77 27.16 o 2 3 0 1617.92 1665.26 19.65 o 3 3 0 2723.90 3119.16 40.95 o 4 3 0 2402.05 2438.93 26.55 o 5 3 0 1710.58 1815.71 31.07 o 6 3 0 68.00 56.58 10.92 o 7 3 0 286.53 288.41 16.60 o 8 3 0 563.05 492.44 23.37 o 0 4 0 7448.82 7920.67 126.96 o 1 4 0 27.46 20.46 6.53 o 2 4 0 22681.02 24618.99 463.30 o 3 4 0 2.57 5.82 2.38 o 4 4 0 4231.04 4435.99 41.24 o 5 4 0 349.61 307.14 10.29 o 6 4 0 25.30 20.95 9.11 o 7 4 0 240.11 233.58 16.04 o 8 4 0 797.93 702.83 42.23 o 1 5 0 1966.17 1935.91 26.51 o 2 5 0 12747.55 14482.08 256.95 o 3 5 0 2876.21 2617.10 30.71 o 4 5 0 717.96 759.91 11.62 o 5 5 0 1034.87 914.03 17.79 o 6 5 0 153.51 167.15 13.01 o 7 5 0 213.67 196.60 15.36 o 8 5 0 128.36 105.09 16.31 o 0 6 0 229.36 214.64 9.52 o 1 6 0 310.24 297.28 8.05 o 2 6 0 11644.59 12806.85 146.78 o 3 6 0 39.83 42.86 7.48 o 4 6 0 1134.02 1130.35 15.03 o 5 6 0 1.90 3.24 5.16 o 6 6 0 63.68 75.65 11.56 o 7 6 0 91.33 75.50 13.56 o 8 6 0 241.28 271.00 19.17 o 1 7 0 3574.67 3636.57 84.89 o 2 7 0 2768.69 3025.52 40.47 o 3 7 0 2458.72 2852.04 33.46 o 4 7 0 169.37 187.25 7.58 o 5 7 0 579.85 612.65 19.72 o 6 7 0 5.75 -3.13 8.04 o 7 7 0 695.43 709.54 42.19 o 8 7 0 6.68 -1.60 12.03 o 0 8 0 2602.70 2493.82 49.52 o 1 8 0 1374.17 1426.86 18.80 o 2 8 0 4540.87 4739.39 49.02 o 3 8 0 11.60 4.42 3.71 o 4 8 0 560.89 488.44 23.12 o 5 8 0 118.51 129.12 12.42 o 6 8 0 597.42 542.14 20.24 o 7 8 0 16.31 26.05 11.90 o 8 8 0 67.43 78.14 15.56 o 1 9 0 1570.12 1636.68 21.46 o 2 9 0 643.98 658.58 12.27 o 3 9 0 2050.93 1933.53 31.15 o 4 9 0 1550.78 1598.95 25.15 o 5 9 0 248.73 186.71 15.97 o 6 9 0 19.46 52.29 11.20 o 7 9 0 521.13 483.40 21.98 o 8 9 0 392.29 379.43 21.86 o 0 10 0 3258.50 3568.84 68.76 o 1 10 0 110.15 125.03 5.77 o 2 10 0 8281.40 8880.57 86.53 o 3 10 0 5.46 5.19 3.80 o 4 10 0 2096.91 2279.94 31.21 o 5 10 0 4.74 5.34 8.17 o 6 10 0 617.24 552.45 21.43 o 7 10 0 1.09 0.10 10.65 o 8 10 0 136.63 139.03 19.62 o 1 11 0 2537.41 2136.65 27.49 o 2 11 0 11.06 0.08 3.96 o 3 11 0 925.67 960.68 17.07 o 4 11 0 1634.09 1710.83 25.81 o 5 11 0 521.17 566.33 21.25 o 6 11 0 284.29 285.44 16.23 o 7 11 0 421.60 466.30 27.31 o 8 11 0 58.46 104.11 18.22 o 0 12 0 1274.39 1576.12 39.64 o 1 12 0 385.34 394.65 18.31 o 2 12 0 622.03 480.24 14.43 o 3 12 0 24.04 27.29 5.60 o 4 12 0 8.55 -5.12 6.44 o 5 12 0 30.00 23.46 11.97 o 6 12 0 43.04 44.99 11.35 o 7 12 0 58.50 63.23 14.28 o 8 12 0 68.96 68.76 31.47 o 1 13 0 2728.91 2826.37 52.17 o 2 13 0 449.49 464.13 14.73 o 3 13 0 262.29 263.20 9.49 o 4 13 0 0.31 -5.48 5.48 o 5 13 0 1006.24 1005.38 26.87 o 6 13 0 0.01 -5.70 14.46 o 7 13 0 428.72 443.13 22.15 o 0 14 0 2993.59 2818.84 62.26 o 1 14 0 124.05 121.32 6.97 o 2 14 0 2729.18 2697.67 56.52 o 3 14 0 0.29 -0.54 4.97 o 4 14 0 465.50 501.75 13.92 o 5 14 0 0.25 -1.49 8.36 o 6 14 0 1483.09 1562.26 37.29 o 7 14 0 19.69 10.73 12.54 o 1 15 0 1955.30 1772.21 26.91 o 2 15 0 212.11 195.92 8.68 o 3 15 0 1058.52 984.88 19.48 o 4 15 0 354.82 361.96 15.97 o 5 15 0 752.34 777.10 24.23 o 6 15 0 9.56 9.80 11.23 o 7 15 0 272.80 268.91 18.73 o 0 16 0 3916.60 4185.90 86.76 o 1 16 0 15.34 12.48 5.29 o 2 16 0 1028.49 1065.86 20.47 o 3 16 0 6.62 8.30 6.03 o 4 16 0 1203.46 1185.22 29.66 o 5 16 0 158.82 189.43 16.46 o 6 16 0 1678.23 1735.41 40.79 o 7 16 0 39.42 43.67 14.70 o 1 17 0 25.03 35.69 6.46 o 2 17 0 4.81 6.44 5.81 o 3 17 0 989.76 992.02 20.74 o 4 17 0 763.80 758.39 23.43 o 5 17 0 40.04 46.37 11.72 o 6 17 0 78.01 109.79 14.46 o 7 17 0 3.29 -12.01 13.24 o 0 18 0 354.24 306.38 19.92 o 1 18 0 51.87 41.30 7.20 o 2 18 0 99.56 127.41 13.40 o 3 18 0 47.11 37.65 7.80 o 4 18 0 490.06 524.82 20.29 o 5 18 0 0.39 1.38 10.49 o 6 18 0 13.04 7.10 12.57 o 1 19 0 1130.26 1054.37 21.97 o 2 19 0 93.34 98.96 12.61 o 3 19 0 1644.42 1589.81 35.64 o 4 19 0 109.17 142.77 22.93 o 5 19 0 746.05 714.83 34.56 o 6 19 0 3.21 -7.13 12.21 o 0 20 0 803.06 901.95 34.86 o 1 20 0 5.77 10.77 6.47 o 2 20 0 14.65 24.25 7.30 o 3 20 0 5.20 9.33 8.19 o 4 20 0 1342.07 1420.02 35.17 o 5 20 0 14.29 2.46 11.75 o 6 20 0 259.09 268.31 19.43 o 1 21 0 641.74 667.63 18.20 o 2 21 0 198.11 193.58 13.89 o 3 21 0 26.07 27.69 16.38 o 4 21 0 189.48 226.62 19.22 o 5 21 0 391.67 402.13 21.05 o 0 22 0 862.55 692.97 23.71 o 1 22 0 174.05 186.89 11.10 o 2 22 0 219.50 195.75 12.16 o 3 22 0 6.07 18.85 10.86 o 4 22 0 740.38 744.81 48.80 o 5 22 0 38.51 55.57 15.54 o 1 23 0 905.11 934.85 22.85 o 2 23 0 60.60 54.07 11.15 o 3 23 0 248.45 259.33 16.90 o 4 23 0 43.83 67.33 15.04 o 0 24 0 191.64 228.14 15.51 o 1 24 0 68.93 73.12 10.96 o 2 24 0 628.67 691.50 20.38 o 3 24 0 12.20 13.45 12.67 o 4 24 0 497.53 548.88 24.75 o 1 25 0 73.26 74.16 13.24 o 2 25 0 1.00 -3.61 9.95 o 3 25 0 107.84 126.29 23.03 o 0 26 0 245.55 266.47 18.23 o 1 26 0 47.67 46.88 10.22 o 2 26 0 32.07 29.70 12.06 o 1 27 0 508.07 557.97 17.67 o -9 0 1 794.04 765.43 43.94 o -7 0 1 114.37 132.83 21.65 o -5 0 1 2243.09 2442.77 59.89 o -3 0 1 24795.37 27637.37 307.73 o 1 0 1 110.59 117.86 7.71 o 5 0 1 96.33 114.23 15.46 o 7 0 1 663.72 697.59 35.47 o -9 1 1 33.75 22.07 14.78 o -8 1 1 628.00 661.03 30.89 o -7 1 1 271.14 257.30 15.81 o -6 1 1 106.60 89.84 27.35 o -5 1 1 72.52 59.34 8.65 o -4 1 1 1577.27 1437.51 21.24 o -3 1 1 3857.40 4229.25 44.80 o -2 1 1 6602.33 6584.18 64.69 o -1 1 1 972.64 1043.08 27.29 o 0 1 1 5956.63 5560.35 91.90 o 1 1 1 4681.06 5386.76 44.07 o 2 1 1 980.50 863.51 27.76 o 3 1 1 265.53 300.04 26.78 o 4 1 1 4566.28 4559.62 50.75 o 5 1 1 6.02 1.68 5.30 o 6 1 1 115.27 92.58 13.31 o 7 1 1 106.79 110.33 14.58 o 8 1 1 594.27 611.78 25.55 o -9 2 1 1323.15 1255.29 38.82 o -8 2 1 1.20 8.95 12.41 o -7 2 1 4624.41 4735.79 76.33 o -6 2 1 27.14 20.66 8.50 o -5 2 1 2642.30 2894.22 36.73 o -4 2 1 197.15 219.12 7.79 o -3 2 1 2386.99 2839.65 27.02 o -2 2 1 0.96 1.20 1.38 o -1 2 1 22871.74 23012.19 812.76 o 0 2 1 795.07 828.75 12.57 o 1 2 1 12697.57 13022.95 101.99 o 2 2 1 135.64 153.10 5.35 o 3 2 1 12745.01 13341.85 145.45 o 4 2 1 17.87 15.00 4.44 o 5 2 1 2371.85 2296.63 32.52 o 6 2 1 171.62 158.93 10.64 o 7 2 1 1280.23 1304.68 44.82 o 8 2 1 50.68 50.23 14.27 o -9 3 1 163.69 177.64 21.73 o -8 3 1 309.88 278.30 18.34 o -7 3 1 16.62 8.36 10.42 o -6 3 1 150.89 162.84 11.49 o -5 3 1 1739.95 1726.44 25.68 o -4 3 1 1916.80 1944.19 21.48 o -3 3 1 4440.21 4772.72 41.99 o -2 3 1 4643.90 4872.28 47.63 o -1 3 1 6778.60 7525.18 85.34 o 0 3 1 3179.69 3156.79 68.69 o 1 3 1 454.01 488.77 10.96 o 2 3 1 1851.33 1719.81 26.16 o 3 3 1 608.16 646.79 15.90 o 4 3 1 2390.62 2320.31 30.48 o 5 3 1 141.98 145.11 8.65 o 6 3 1 179.79 176.88 12.85 o 7 3 1 3.50 9.58 10.89 o 8 3 1 231.11 258.78 17.88 o -9 4 1 691.70 809.69 31.24 o -8 4 1 28.93 19.59 13.24 o -7 4 1 66.93 61.05 11.87 o -6 4 1 31.88 17.56 8.78 o -5 4 1 63.06 45.27 5.96 o -4 4 1 445.77 378.07 7.75 o -3 4 1 1444.60 1520.10 16.75 o -2 4 1 16.22 8.01 2.11 o -1 4 1 908.17 954.94 37.47 o 0 4 1 831.88 825.89 10.62 o 1 4 1 3523.20 3310.13 58.57 o 2 4 1 86.62 57.82 5.04 o 3 4 1 10501.09 11254.33 106.83 o 4 4 1 11.76 -2.33 3.90 o 5 4 1 1428.06 1389.66 23.47 o 6 4 1 99.66 93.32 12.66 o 7 4 1 18.31 29.97 11.19 o 8 4 1 29.18 46.19 13.78 o -9 5 1 5.92 2.02 14.47 o -8 5 1 80.99 78.63 14.70 o -7 5 1 148.56 169.76 14.59 o -6 5 1 540.13 498.66 19.21 o -5 5 1 2890.12 2950.51 37.60 o -4 5 1 1827.67 1534.41 18.29 o -3 5 1 1333.02 1542.82 19.92 o -2 5 1 1595.40 1464.33 17.80 o -1 5 1 1952.76 2118.49 28.38 o 0 5 1 3792.88 3943.27 39.17 o 1 5 1 395.25 380.36 7.19 o 2 5 1 4340.91 4331.63 57.56 o 3 5 1 448.02 433.07 10.17 o 4 5 1 646.40 598.78 13.41 o 5 5 1 154.20 134.88 7.90 o 6 5 1 896.93 859.62 25.60 o 7 5 1 470.66 499.63 22.47 o 8 5 1 258.15 229.51 17.26 o -8 6 1 0.05 -9.88 12.15 o -7 6 1 8.02 4.62 9.07 o -6 6 1 76.58 67.68 12.77 o -5 6 1 632.01 639.55 19.61 o -4 6 1 423.30 467.57 9.00 o -3 6 1 134.36 132.70 6.20 o -2 6 1 176.15 137.34 4.69 o -1 6 1 377.47 436.54 15.85 o 0 6 1 3.31 13.75 3.10 o 1 6 1 7009.14 7904.29 74.65 o 2 6 1 450.93 535.85 13.05 o 3 6 1 3413.36 3516.24 39.85 o 4 6 1 44.04 16.52 5.67 o 5 6 1 2105.34 2094.60 30.73 o 6 6 1 5.14 10.06 8.68 o 7 6 1 230.91 204.04 15.23 o 8 6 1 68.33 49.14 15.17 o -8 7 1 71.05 42.49 14.07 o -7 7 1 212.78 198.53 15.84 o -6 7 1 766.15 790.70 48.12 o -5 7 1 82.53 73.91 9.56 o -4 7 1 1110.99 1182.58 18.43 o -3 7 1 1035.05 1121.47 21.54 o -2 7 1 1112.07 1119.17 15.66 o -1 7 1 12033.75 12347.44 335.16 o 0 7 1 4870.09 4831.47 50.98 o 1 7 1 3894.83 4551.56 46.17 o 2 7 1 5176.41 5163.28 64.91 o 3 7 1 747.52 745.83 14.14 o 4 7 1 120.06 102.65 8.81 o 5 7 1 374.75 363.41 11.88 o 6 7 1 1017.80 993.37 41.03 o 7 7 1 28.94 26.24 12.02 o 8 7 1 190.02 228.54 19.24 o -8 8 1 36.73 25.12 12.87 o -7 8 1 652.29 656.84 24.44 o -6 8 1 2.66 8.37 9.38 o -5 8 1 2496.61 2550.27 134.21 o -4 8 1 624.33 538.41 11.93 o -3 8 1 1421.32 1553.91 21.27 o -2 8 1 775.56 792.01 12.89 o -1 8 1 16.84 14.35 4.34 o 0 8 1 74.40 68.90 7.86 o 1 8 1 6891.89 7459.43 72.23 o 2 8 1 76.21 53.68 7.40 o 3 8 1 654.80 588.05 12.59 o 4 8 1 448.35 518.53 12.92 o 5 8 1 708.38 755.08 17.21 o 6 8 1 28.18 25.47 9.91 o 7 8 1 48.11 44.18 12.55 o 8 8 1 10.78 25.64 14.53 o -8 9 1 197.73 220.27 19.32 o -7 9 1 914.81 902.50 28.90 o -6 9 1 531.72 513.80 20.18 o -5 9 1 171.65 164.74 11.14 o -4 9 1 809.64 689.98 14.05 o -3 9 1 1295.14 1389.39 29.05 o -2 9 1 2063.36 1974.29 26.06 o -1 9 1 3354.41 4157.35 76.25 o 0 9 1 2800.68 2871.27 32.77 o 1 9 1 396.77 344.51 8.53 o 2 9 1 3685.85 3743.95 41.30 o 3 9 1 845.45 891.72 16.04 o 4 9 1 444.92 451.02 12.44 o 5 9 1 2476.45 2600.68 36.50 o 6 9 1 925.65 909.50 27.17 o 7 9 1 133.82 165.15 17.66 o 8 9 1 269.73 260.26 19.21 o -8 10 1 19.33 8.20 13.57 o -7 10 1 12.10 4.22 11.58 o -6 10 1 154.80 177.45 14.77 o -5 10 1 18.75 15.09 7.87 o -4 10 1 66.12 78.29 6.77 o -3 10 1 1244.09 1181.13 27.82 o -2 10 1 35.01 34.00 6.57 o -1 10 1 8.24 23.74 4.65 o 0 10 1 346.32 259.36 9.46 o 1 10 1 1465.26 1516.63 21.15 o 2 10 1 95.45 84.35 5.68 o 3 10 1 2329.45 2540.05 32.51 o 4 10 1 10.54 -0.22 5.96 o 5 10 1 1155.42 1163.62 26.69 o 6 10 1 3.11 -2.67 9.69 o 7 10 1 292.79 312.48 25.99 o 8 10 1 8.48 -0.83 14.71 o -8 11 1 325.57 308.12 20.60 o -7 11 1 200.60 216.51 17.80 o -6 11 1 939.73 945.83 27.70 o -5 11 1 331.65 359.15 16.17 o -4 11 1 548.90 575.30 19.26 o -3 11 1 356.22 378.52 10.20 o -2 11 1 2322.48 2340.01 29.34 o -1 11 1 528.31 583.36 14.77 o 0 11 1 3581.51 3410.70 47.65 o 1 11 1 6721.02 7593.07 86.74 o 2 11 1 1883.73 1829.95 30.51 o 3 11 1 204.24 231.12 8.92 o 4 11 1 570.22 520.72 13.63 o 5 11 1 184.37 168.98 12.53 o 6 11 1 1074.21 1048.47 29.74 o 7 11 1 102.33 124.12 16.63 o 8 11 1 72.51 89.57 34.72 o -8 12 1 8.96 11.52 14.28 o -7 12 1 1450.64 1616.37 41.07 o -6 12 1 31.97 7.61 9.75 o -5 12 1 1709.54 1719.08 47.46 o -4 12 1 142.35 142.13 10.46 o -3 12 1 5543.11 5827.86 62.02 o -2 12 1 464.74 480.02 11.38 o -1 12 1 4533.55 5018.88 123.13 o 0 12 1 40.46 99.84 7.24 o 1 12 1 3514.18 3718.11 42.79 o 2 12 1 1078.43 1030.10 18.04 o 3 12 1 2067.67 2101.46 36.72 o 4 12 1 36.57 17.47 6.00 o 5 12 1 1749.80 1742.92 36.85 o 6 12 1 14.82 30.85 16.11 o 7 12 1 270.22 315.67 18.96 o -8 13 1 29.19 15.69 14.44 o -7 13 1 62.42 37.81 14.25 o -6 13 1 948.66 932.88 28.46 o -5 13 1 55.06 43.50 9.68 o -4 13 1 70.95 60.38 9.16 o -3 13 1 333.75 311.74 10.08 o -2 13 1 364.23 326.64 9.88 o -1 13 1 1046.25 1008.68 111.90 o 0 13 1 2523.81 2463.20 32.15 o 1 13 1 5.59 2.02 4.02 o 2 13 1 592.53 571.00 16.46 o 3 13 1 58.11 69.74 8.96 o 4 13 1 136.19 145.86 8.85 o 5 13 1 127.22 144.08 24.08 o 6 13 1 1247.69 1224.86 42.62 o 7 13 1 188.26 200.11 19.64 o -7 14 1 24.58 26.11 18.72 o -6 14 1 1.42 5.41 10.06 o -5 14 1 568.29 558.55 20.03 o -4 14 1 0.12 4.83 6.84 o -3 14 1 18.20 21.21 5.20 o -2 14 1 576.77 518.98 12.73 o -1 14 1 1736.43 1592.78 30.05 o 0 14 1 12.24 12.75 4.56 o 1 14 1 2138.12 2133.04 29.87 o 2 14 1 106.84 108.21 8.07 o 3 14 1 68.96 79.38 12.21 o 4 14 1 36.80 29.82 7.20 o 5 14 1 999.20 1027.99 28.06 o 6 14 1 55.15 59.80 17.89 o 7 14 1 175.60 225.67 24.36 o -7 15 1 0.28 7.81 12.15 o -6 15 1 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