#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204817.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_2204817_Fobs loop_ _publ_author_name 'Tong, Yi-Ping' 'Ye, Bao-Hui' _publ_section_title ; Chloro[2-(1-ethyl-1H-benzimidazol-2-yl)phenol-\kN^3^][2-(1-ethyl-1H-benzimidazol-2-yl)phenolato-\k^2^N^3^,O]zinc(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1927 _journal_page_last m1929 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 128.360 _cell_angle_gamma 90.000 _cell_length_a 11.6509 _cell_length_b 18.0743 _cell_length_c 16.5092 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file wn6291Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aaa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.57 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 8538.13 8790.50 318.35 o 3 0 0 2802.97 3343.68 131.35 o 4 0 0 12891.39 13549.69 493.03 o 5 0 0 4067.20 3408.66 142.61 o 6 0 0 266.82 234.86 34.79 o 7 0 0 3767.73 3139.13 143.18 o 8 0 0 588.41 542.87 56.57 o 9 0 0 342.27 354.33 51.90 o 10 0 0 739.75 697.64 73.80 o 11 0 0 53.79 79.84 48.67 o 1 1 0 7188.07 9233.46 238.85 o 2 1 0 7721.53 7590.27 177.04 o 3 1 0 14658.03 15421.07 356.66 o 4 1 0 7180.17 6998.94 187.05 o 5 1 0 301.68 367.47 26.50 o 6 1 0 1114.86 1131.19 49.15 o 7 1 0 260.79 291.92 30.18 o 8 1 0 189.18 200.76 28.91 o 9 1 0 7.21 54.87 23.86 o 10 1 0 7.36 40.74 28.90 o 11 1 0 416.71 491.96 53.63 o 0 2 0 67377.67 66837.61 3700.71 o 1 2 0 2650.49 3019.86 81.02 o 2 2 0 45591.91 49979.64 1135.62 o 3 2 0 2015.57 1807.48 49.52 o 4 2 0 1559.95 1687.57 43.86 o 5 2 0 7133.54 6765.63 166.28 o 6 2 0 48.07 35.84 15.99 o 7 2 0 2450.26 2223.42 78.10 o 8 2 0 883.08 845.63 59.57 o 9 2 0 540.91 496.77 43.14 o 10 2 0 534.07 517.00 45.93 o 11 2 0 18.70 32.73 38.82 o 1 3 0 2263.18 1867.24 48.55 o 2 3 0 647.54 828.52 26.23 o 3 3 0 3588.83 3866.18 96.66 o 4 3 0 3885.31 3670.80 94.28 o 5 3 0 189.42 224.52 25.93 o 6 3 0 5988.09 5611.25 159.35 o 7 3 0 897.75 811.65 45.96 o 8 3 0 8.30 39.28 20.05 o 9 3 0 492.23 527.58 43.16 o 10 3 0 87.09 163.01 31.74 o 11 3 0 278.95 408.93 65.34 o 0 4 0 456.41 470.03 30.17 o 1 4 0 438.90 523.14 20.02 o 2 4 0 94.21 127.63 11.37 o 3 4 0 2866.35 2588.14 68.44 o 4 4 0 28.71 29.68 10.20 o 5 4 0 3673.29 3479.72 93.19 o 6 4 0 233.65 205.42 23.46 o 7 4 0 1541.59 1473.57 61.95 o 8 4 0 111.06 116.47 25.88 o 9 4 0 561.52 501.82 43.15 o 10 4 0 567.13 553.40 46.89 o 11 4 0 4.78 12.52 39.04 o 1 5 0 902.79 784.16 30.42 o 2 5 0 8212.83 8604.45 228.47 o 3 5 0 4428.68 4472.78 111.82 o 4 5 0 11577.02 11876.13 281.66 o 5 5 0 86.09 126.72 16.41 o 6 5 0 1876.55 1849.43 67.23 o 7 5 0 178.10 196.38 38.55 o 8 5 0 900.40 1024.31 60.63 o 9 5 0 1147.31 1143.87 67.40 o 10 5 0 94.77 169.25 47.30 o 11 5 0 368.74 304.39 51.75 o 0 6 0 4393.76 4581.96 183.01 o 1 6 0 375.68 345.17 21.59 o 2 6 0 1681.96 1351.57 46.40 o 3 6 0 2249.36 2184.23 61.02 o 4 6 0 200.22 197.14 17.40 o 5 6 0 2144.52 2023.93 61.43 o 6 6 0 42.64 40.93 17.29 o 7 6 0 651.20 706.21 44.36 o 8 6 0 281.19 277.65 32.67 o 9 6 0 434.52 388.15 40.34 o 10 6 0 225.62 242.15 36.21 o 11 6 0 0.42 -0.41 37.09 o 1 7 0 10746.71 10398.56 281.32 o 2 7 0 3972.56 3878.96 111.63 o 3 7 0 7403.71 6833.54 167.34 o 4 7 0 8657.69 8806.08 214.15 o 5 7 0 1486.53 1380.51 59.52 o 6 7 0 2905.46 2636.16 87.98 o 7 7 0 361.68 309.16 31.82 o 8 7 0 538.51 449.15 39.65 o 9 7 0 352.98 421.32 62.40 o 10 7 0 7.70 45.13 28.88 o 0 8 0 7135.44 6150.74 245.20 o 1 8 0 678.14 779.73 51.95 o 2 8 0 10904.82 10888.61 335.85 o 3 8 0 1275.29 1295.71 43.12 o 4 8 0 2388.97 2250.60 66.33 o 5 8 0 4094.94 3370.35 128.13 o 6 8 0 26.71 111.06 53.93 o 7 8 0 369.81 349.73 33.77 o 8 8 0 238.40 207.78 31.57 o 9 8 0 666.25 667.82 60.20 o 10 8 0 169.74 184.65 43.67 o 1 9 0 11942.80 11689.43 360.42 o 2 9 0 2834.55 2657.78 98.40 o 3 9 0 4213.86 3965.30 118.67 o 4 9 0 1043.22 968.20 38.89 o 5 9 0 1346.32 1255.27 47.60 o 6 9 0 2325.02 2130.21 76.89 o 7 9 0 198.13 184.05 28.24 o 8 9 0 28.41 53.07 28.03 o 9 9 0 240.31 243.96 42.91 o 10 9 0 20.68 42.62 37.36 o 0 10 0 6508.50 6473.61 262.50 o 1 10 0 1638.30 1598.77 67.77 o 2 10 0 1284.20 1296.92 61.62 o 3 10 0 2431.95 2136.44 86.02 o 4 10 0 129.00 119.60 16.52 o 5 10 0 2068.86 1866.51 68.62 o 6 10 0 165.68 125.63 30.38 o 7 10 0 1566.44 1456.20 79.90 o 8 10 0 27.63 52.75 29.61 o 9 10 0 281.64 280.65 45.56 o 10 10 0 274.55 309.73 50.94 o 1 11 0 2323.20 2284.93 90.03 o 2 11 0 478.77 456.76 52.16 o 3 11 0 138.10 133.41 26.00 o 4 11 0 1269.35 1154.74 109.12 o 5 11 0 10.65 0.65 22.15 o 6 11 0 463.71 524.90 49.72 o 7 11 0 67.86 77.50 34.76 o 8 11 0 256.66 279.40 42.04 o 9 11 0 290.06 285.30 50.47 o 10 11 0 106.96 199.42 50.90 o 0 12 0 10.13 21.32 33.22 o 1 12 0 1384.78 1317.52 67.01 o 2 12 0 191.93 203.57 30.41 o 3 12 0 2294.05 2100.00 146.95 o 4 12 0 54.63 64.64 59.19 o 5 12 0 773.23 911.82 74.43 o 6 12 0 79.38 106.84 30.91 o 7 12 0 1250.82 1291.60 78.49 o 8 12 0 201.71 211.30 68.38 o 9 12 0 58.76 79.72 40.95 o 1 13 0 355.05 393.27 84.35 o 2 13 0 30.95 -12.70 38.10 o 3 13 0 8.05 -10.37 28.71 o 4 13 0 1925.58 1958.73 187.95 o 5 13 0 1.48 33.59 33.70 o 6 13 0 1055.48 1032.39 110.35 o 7 13 0 186.02 241.37 59.64 o 8 13 0 287.06 397.18 52.17 o 9 13 0 49.47 77.30 42.37 o 0 14 0 1375.67 1269.46 118.97 o 1 14 0 20.11 -9.15 28.31 o 2 14 0 254.92 209.65 43.17 o 3 14 0 2047.66 2188.72 115.18 o 4 14 0 79.19 78.26 37.31 o 5 14 0 89.04 105.95 41.26 o 6 14 0 25.94 34.08 41.21 o 7 14 0 886.70 999.90 89.24 o 8 14 0 105.44 120.15 51.03 o 9 14 0 1.93 -20.44 46.35 o 1 15 0 835.79 845.34 86.15 o 2 15 0 7.67 -16.19 30.97 o 3 15 0 1277.85 1267.54 90.94 o 4 15 0 1131.74 1268.19 223.41 o 5 15 0 1.59 53.14 53.60 o 6 15 0 438.62 645.73 74.90 o 7 15 0 7.43 2.42 40.44 o 8 15 0 233.58 329.03 65.80 o 0 16 0 1771.54 1853.03 158.81 o 1 16 0 82.05 46.57 70.85 o 2 16 0 1133.68 1186.89 91.52 o 3 16 0 17.71 62.50 41.90 o 4 16 0 144.37 163.68 69.91 o 5 16 0 369.65 357.02 57.05 o 6 16 0 52.28 85.17 46.68 o 7 16 0 217.78 148.81 66.04 o 8 16 0 33.20 22.47 53.43 o 1 17 0 1183.74 1228.28 161.98 o 2 17 0 4.96 23.63 36.12 o 3 17 0 968.12 1027.21 206.56 o 4 17 0 79.18 86.38 59.45 o 5 17 0 26.22 181.50 60.15 o 6 17 0 316.46 416.85 94.51 o 7 17 0 1.28 3.31 51.30 o 0 18 0 235.33 265.68 73.92 o 1 18 0 8.59 22.04 71.32 o 2 18 0 408.62 477.08 66.01 o 3 18 0 19.51 -46.93 91.07 o 4 18 0 63.57 63.81 52.09 o 5 18 0 36.00 31.17 102.66 o 6 18 0 35.14 -12.12 50.16 o 1 19 0 228.61 284.51 162.78 o 2 19 0 3.55 9.51 44.28 o 3 19 0 23.60 61.46 64.63 o 4 19 0 112.58 184.36 61.62 o 5 19 0 32.60 1.00 66.50 o 6 19 0 178.81 180.87 63.97 o 0 20 0 2.00 -3.94 64.23 o 1 20 0 9.59 7.97 46.65 o 2 20 0 33.43 42.04 47.87 o 3 20 0 121.80 -1.70 53.44 o 4 20 0 3.61 59.19 59.18 o 5 20 0 6.28 64.36 90.37 o 1 21 0 10.36 -30.04 47.93 o 2 21 0 69.02 65.27 54.57 o 3 21 0 27.86 18.57 55.52 o 4 21 0 228.20 305.79 75.21 o 0 22 0 25.97 58.42 81.01 o 1 22 0 50.70 -10.02 56.78 o 2 22 0 19.61 43.95 57.83 o -11 1 1 0.94 118.53 109.75 o -10 1 1 17.53 26.88 24.57 o -9 1 1 100.71 127.06 37.39 o -8 1 1 201.60 195.44 26.70 o -7 1 1 18.21 30.64 16.39 o -6 1 1 567.31 621.73 34.36 o -5 1 1 642.95 630.80 25.27 o -4 1 1 727.96 745.64 24.08 o -3 1 1 921.20 763.19 22.48 o -2 1 1 135.70 115.30 7.57 o -1 1 1 984.82 904.87 25.44 o 0 1 1 6002.62 6120.14 182.55 o 1 1 1 4674.58 4206.67 99.83 o 2 1 1 9399.03 9617.83 247.38 o 3 1 1 992.16 1060.31 40.61 o 4 1 1 10.58 -0.53 10.96 o 5 1 1 1199.68 1280.73 50.99 o 6 1 1 14.70 46.81 17.21 o 7 1 1 550.75 515.58 38.86 o 8 1 1 35.30 9.91 21.88 o 9 1 1 62.74 161.46 34.32 o 10 1 1 15.25 56.67 29.29 o 11 1 1 4.90 -25.16 34.26 o -11 2 1 1.60 27.79 42.28 o -10 2 1 0.02 -1.66 24.61 o -9 2 1 198.24 213.68 30.27 o -8 2 1 505.68 484.53 36.46 o -7 2 1 277.12 278.21 27.27 o -6 2 1 2228.11 2290.99 77.15 o -5 2 1 770.11 714.03 24.74 o -4 2 1 2354.28 2197.39 54.20 o -3 2 1 3610.55 3586.63 88.84 o -2 2 1 3285.25 3946.65 105.92 o -1 2 1 12146.21 13565.93 346.97 o 0 2 1 918.03 581.70 27.96 o 1 2 1 8198.20 10148.80 234.78 o 2 2 1 5441.73 4848.16 117.11 o 3 2 1 1057.37 1106.57 39.71 o 4 2 1 1463.91 1344.96 48.67 o 5 2 1 3962.20 3980.95 117.72 o 6 2 1 101.42 152.70 22.77 o 7 2 1 843.28 789.21 46.78 o 8 2 1 729.25 769.62 55.37 o 9 2 1 72.71 52.42 35.29 o 10 2 1 9.21 61.84 29.34 o -11 3 1 0.58 22.24 42.58 o -10 3 1 2.36 56.75 26.76 o -9 3 1 0.84 5.36 21.46 o -8 3 1 34.94 5.82 23.77 o -7 3 1 122.47 107.61 21.15 o -6 3 1 775.45 764.91 32.17 o -5 3 1 1539.14 1574.71 43.32 o -4 3 1 137.20 133.41 12.82 o -3 3 1 508.43 484.41 22.70 o -2 3 1 820.81 843.75 29.15 o -1 3 1 8.88 -1.52 5.46 o 0 3 1 7263.75 7762.49 233.19 o 1 3 1 2039.50 2123.79 54.23 o 2 3 1 1552.93 1491.43 50.58 o 3 3 1 3202.95 3143.78 90.41 o 4 3 1 465.19 381.31 26.02 o 5 3 1 106.67 115.97 20.89 o 6 3 1 21.57 55.72 19.11 o 7 3 1 0.09 -13.11 25.73 o 8 3 1 1.57 24.79 30.58 o 9 3 1 1.26 41.75 25.92 o 10 3 1 0.40 12.60 34.52 o -11 4 1 19.77 -9.76 40.41 o -10 4 1 4.21 30.00 24.64 o -9 4 1 191.46 191.59 29.80 o -8 4 1 121.58 148.55 24.74 o -7 4 1 149.55 115.14 24.47 o -6 4 1 978.27 935.99 37.21 o -5 4 1 0.99 11.52 11.07 o -4 4 1 1655.45 1896.45 53.85 o -3 4 1 498.61 481.80 23.95 o -2 4 1 989.65 1038.14 39.73 o -1 4 1 268.15 223.45 17.73 o 0 4 1 1225.45 927.67 40.81 o 1 4 1 2282.92 2466.72 69.86 o 2 4 1 259.71 242.70 14.84 o 3 4 1 997.12 1004.96 38.62 o 4 4 1 252.33 242.54 37.66 o 5 4 1 552.36 626.26 36.19 o 6 4 1 227.97 272.88 27.07 o 7 4 1 406.44 401.25 36.35 o 8 4 1 10.33 22.75 26.53 o 9 4 1 6.74 76.22 26.46 o 10 4 1 11.49 -14.61 27.42 o -11 5 1 40.54 17.19 34.35 o -10 5 1 0.19 16.67 24.29 o -9 5 1 338.80 244.28 39.20 o -8 5 1 300.16 300.57 32.46 o -7 5 1 172.68 126.94 22.80 o -6 5 1 38.25 74.69 16.28 o -5 5 1 0.24 2.26 10.17 o -4 5 1 4.71 12.41 11.17 o -3 5 1 0.28 -4.10 9.71 o -2 5 1 1528.20 1260.19 42.10 o -1 5 1 2913.57 3056.21 99.82 o 0 5 1 236.42 237.58 19.49 o 1 5 1 8050.14 8413.74 221.11 o 2 5 1 1358.86 1205.57 36.98 o 3 5 1 2353.68 2267.48 69.79 o 4 5 1 391.52 358.52 29.55 o 5 5 1 459.20 440.55 31.11 o 6 5 1 6.92 -3.98 19.88 o 7 5 1 608.62 552.06 41.54 o 8 5 1 380.18 301.43 39.89 o 9 5 1 17.91 13.61 24.37 o 10 5 1 17.07 41.96 29.50 o -11 6 1 15.15 13.67 35.56 o -10 6 1 317.21 379.98 41.11 o -9 6 1 8.12 7.28 23.79 o -8 6 1 302.41 266.79 30.97 o -7 6 1 285.25 295.49 32.23 o -6 6 1 449.32 443.49 27.46 o -5 6 1 1214.00 1218.88 43.19 o -4 6 1 1108.25 1192.89 39.87 o -3 6 1 710.69 721.77 32.33 o -2 6 1 73.76 70.75 12.60 o -1 6 1 2155.98 2046.72 72.79 o 0 6 1 5063.07 5299.95 167.53 o 1 6 1 350.30 339.62 29.45 o 2 6 1 54.14 66.45 11.04 o 3 6 1 99.23 78.01 14.48 o 4 6 1 195.98 207.56 21.44 o 5 6 1 4.26 18.79 15.25 o 6 6 1 2.47 20.96 17.23 o 7 6 1 363.01 393.33 36.22 o 8 6 1 21.19 40.12 24.09 o 9 6 1 5.77 6.17 23.25 o 10 6 1 8.06 25.68 35.89 o -11 7 1 135.89 261.16 82.91 o -10 7 1 48.90 42.21 28.39 o -9 7 1 18.46 13.28 24.54 o -8 7 1 88.77 83.81 24.00 o -7 7 1 654.32 586.28 39.73 o -6 7 1 24.35 18.13 16.92 o -5 7 1 89.18 94.92 15.27 o -4 7 1 232.10 275.66 20.17 o -3 7 1 1143.38 1113.36 42.17 o -2 7 1 118.62 146.56 16.04 o -1 7 1 7.66 10.40 17.81 o 0 7 1 851.12 781.43 46.17 o 1 7 1 6.62 38.94 14.65 o 2 7 1 57.82 75.21 12.27 o 3 7 1 352.79 372.32 27.96 o 4 7 1 1172.37 1195.40 59.07 o 5 7 1 1050.77 996.28 47.49 o 6 7 1 416.33 409.43 34.08 o 7 7 1 948.49 930.74 72.70 o 8 7 1 324.52 334.65 36.65 o 9 7 1 40.22 67.09 43.46 o 10 7 1 23.26 62.83 38.16 o -11 8 1 24.53 84.21 54.52 o -10 8 1 49.27 52.48 37.76 o -9 8 1 1.01 21.71 24.98 o -8 8 1 3.13 25.03 22.95 o -7 8 1 99.03 102.34 23.30 o -6 8 1 76.82 76.86 16.86 o -5 8 1 940.86 980.94 42.66 o -4 8 1 116.86 171.56 17.21 o -3 8 1 63.27 111.26 18.90 o -2 8 1 3.46 23.17 14.09 o -1 8 1 111.67 134.56 19.25 o 0 8 1 413.37 412.75 30.55 o 1 8 1 602.98 700.34 67.10 o 2 8 1 33.82 51.97 11.93 o 3 8 1 11.96 10.24 11.96 o 4 8 1 153.73 164.93 19.95 o 5 8 1 294.54 305.19 29.12 o 6 8 1 1381.72 1328.00 58.78 o 7 8 1 203.58 276.98 40.73 o 8 8 1 71.74 113.87 35.61 o 9 8 1 41.69 93.51 34.98 o 10 8 1 1.31 -20.16 51.11 o -10 9 1 30.50 63.55 43.53 o -9 9 1 119.80 89.93 33.65 o -8 9 1 511.53 477.47 40.83 o -7 9 1 39.41 66.46 22.59 o -6 9 1 733.01 785.86 39.42 o -5 9 1 64.93 71.33 21.39 o -4 9 1 179.94 179.88 21.58 o -3 9 1 740.96 726.72 36.87 o -2 9 1 7.43 18.37 15.60 o -1 9 1 0.57 5.87 33.28 o 0 9 1 101.44 61.14 17.76 o 1 9 1 8.40 11.76 15.78 o 2 9 1 600.63 497.65 27.01 o 3 9 1 274.87 275.95 25.58 o 4 9 1 103.38 88.99 18.95 o 5 9 1 11.64 -17.62 16.13 o 6 9 1 34.04 37.06 26.43 o 7 9 1 574.04 575.82 59.20 o 8 9 1 7.73 -27.36 25.64 o 9 9 1 7.99 48.93 36.65 o 10 9 1 17.65 74.92 43.95 o -10 10 1 13.80 -1.38 46.07 o -9 10 1 30.64 24.58 31.47 o -8 10 1 45.14 56.37 30.09 o -7 10 1 476.46 525.88 61.64 o -6 10 1 928.05 946.60 43.59 o -5 10 1 6.64 16.34 16.17 o -4 10 1 308.31 426.95 32.15 o -3 10 1 48.79 35.23 19.20 o -2 10 1 238.06 240.63 27.84 o -1 10 1 1235.20 1118.56 55.36 o 0 10 1 85.70 77.97 21.00 o 1 10 1 2857.91 2803.35 104.20 o 2 10 1 985.42 879.97 42.14 o 3 10 1 7.54 51.71 27.15 o 4 10 1 343.58 474.83 51.87 o 5 10 1 764.33 614.27 49.62 o 6 10 1 817.41 797.04 58.17 o 7 10 1 3.64 13.07 31.78 o 8 10 1 12.44 105.35 37.61 o 9 10 1 9.58 62.60 39.27 o -10 11 1 0.46 14.82 45.25 o -9 11 1 161.71 245.10 82.68 o -8 11 1 114.03 87.75 33.97 o -7 11 1 27.14 22.91 26.58 o -6 11 1 119.04 125.11 25.59 o -5 11 1 769.26 882.77 48.28 o -4 11 1 1.59 5.47 15.43 o -3 11 1 710.54 805.36 50.47 o -2 11 1 44.85 33.32 19.14 o -1 11 1 997.38 1016.64 101.28 o 0 11 1 1122.72 1053.69 94.03 o 1 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