#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:13:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181152 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223187.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_2223187_Fobs loop_ _publ_author_name 'Wang, Qiang' 'Wang, Li-Jun' 'Hou, Jian' _publ_section_title ; Bis[2-(3,4-disulfanylphenyl)acetato]bis(2-methyl-1H-imidazole-\kN^3^)zinc(II) ; _journal_coeditor_code RK2159 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1149 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.579 _cell_angle_gamma 90.000 _cell_length_a 12.9599 _cell_length_b 9.3909 _cell_length_c 21.5549 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7499 _cod_data_source_file rk2159Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tt in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.14 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 1947.88 1618.80 28.02 o 4 0 0 18953.45 17615.19 215.64 o 6 0 0 1056.04 1763.65 23.73 o 8 0 0 2140.76 2019.03 34.91 o 10 0 0 10138.57 9791.59 132.12 o 12 0 0 4148.48 4022.58 65.62 o 14 0 0 942.18 844.12 37.19 o 16 0 0 53.44 80.19 13.54 o 1 1 0 17762.45 19550.62 170.43 o 3 1 0 965.50 1276.15 15.01 o 5 1 0 12861.51 13328.58 117.37 o 7 1 0 9796.21 12391.85 102.83 o 9 1 0 1965.56 1829.71 24.00 o 11 1 0 1559.92 1487.65 22.48 o 13 1 0 715.85 653.11 16.99 o 15 1 0 479.40 481.32 15.70 o 17 1 0 2.59 21.23 7.46 o 0 2 0 10399.42 13674.59 144.31 o 2 2 0 15251.80 17991.66 154.84 o 4 2 0 6900.13 9068.37 69.69 o 6 2 0 1197.72 1177.34 13.41 o 8 2 0 60.26 31.01 3.28 o 10 2 0 632.43 630.01 15.03 o 12 2 0 38.66 50.07 6.36 o 14 2 0 315.02 300.43 12.87 o 16 2 0 5.14 9.31 5.41 o 1 3 0 16122.26 18075.51 135.01 o 3 3 0 67.23 30.31 2.30 o 5 3 0 119.92 18.74 1.83 o 7 3 0 1156.89 966.42 14.25 o 9 3 0 9542.57 9272.05 88.70 o 11 3 0 8102.31 7804.43 87.31 o 13 3 0 969.43 900.78 21.00 o 15 3 0 378.67 424.68 23.20 o 0 4 0 5132.18 5257.97 60.39 o 2 4 0 842.38 720.00 8.97 o 4 4 0 5515.24 5557.15 49.55 o 6 4 0 12280.97 12443.48 104.43 o 8 4 0 74.69 49.26 10.04 o 10 4 0 4939.16 4906.29 59.50 o 12 4 0 932.13 885.24 20.35 o 14 4 0 1264.97 1280.33 30.31 o 16 4 0 86.75 94.00 10.80 o 1 5 0 5265.60 5408.65 44.97 o 3 5 0 743.88 509.19 7.90 o 5 5 0 8778.06 9574.38 82.62 o 7 5 0 84.13 51.84 5.10 o 9 5 0 1345.92 1217.75 21.98 o 11 5 0 82.92 78.27 9.00 o 13 5 0 162.21 158.89 14.81 o 15 5 0 158.18 191.45 14.09 o 0 6 0 6760.91 7537.76 87.24 o 2 6 0 3474.91 3454.59 31.68 o 4 6 0 56.57 44.35 3.83 o 6 6 0 2037.40 2108.78 27.39 o 8 6 0 904.56 836.97 18.29 o 10 6 0 102.66 104.42 8.39 o 12 6 0 3342.40 3152.12 52.92 o 14 6 0 3.74 25.13 9.02 o 1 7 0 6617.43 6062.31 105.85 o 3 7 0 5253.36 5055.38 52.90 o 5 7 0 102.58 106.94 6.67 o 7 7 0 224.89 209.80 10.11 o 9 7 0 176.46 197.28 10.69 o 11 7 0 1838.59 1754.65 36.26 o 13 7 0 696.14 739.66 23.52 o 0 8 0 287.19 273.70 19.15 o 2 8 0 752.89 693.97 15.91 o 4 8 0 96.99 113.34 7.09 o 6 8 0 175.71 174.81 9.79 o 8 8 0 572.82 545.31 15.88 o 10 8 0 538.21 519.74 16.42 o 12 8 0 365.17 320.81 16.93 o 1 9 0 516.36 493.05 16.14 o 3 9 0 853.57 815.70 25.95 o 5 9 0 961.91 908.42 20.32 o 7 9 0 659.60 595.84 21.45 o 9 9 0 0.07 4.72 5.06 o 11 9 0 19.24 29.75 6.82 o 0 10 0 1322.95 1186.21 44.64 o 2 10 0 544.21 513.92 17.84 o 4 10 0 2.94 6.62 5.65 o 6 10 0 540.26 556.39 19.55 o 8 10 0 325.72 341.91 15.88 o 10 10 0 399.26 401.69 18.31 o 1 11 0 37.44 52.82 8.19 o 3 11 0 701.06 753.02 22.48 o 5 11 0 635.81 654.29 24.71 o 7 11 0 336.17 355.69 20.04 o 0 12 0 140.15 126.69 22.20 o 2 12 0 169.36 187.96 13.96 o 4 12 0 65.29 93.08 12.35 o -17 1 1 130.65 177.76 14.10 o -15 1 1 91.85 102.17 9.77 o -13 1 1 252.73 248.80 16.12 o -11 1 1 4977.06 4761.95 51.69 o -9 1 1 7602.75 7833.15 75.71 o -7 1 1 2893.67 2971.44 26.58 o -5 1 1 17.73 79.55 3.69 o -3 1 1 12190.03 12613.54 101.32 o -1 1 1 22010.18 21402.44 188.53 o 1 1 1 28595.89 29901.75 244.47 o 3 1 1 40546.31 40471.90 419.02 o 5 1 1 9019.63 9066.71 81.50 o 7 1 1 10.86 16.41 2.42 o 9 1 1 1222.63 1073.37 16.90 o 11 1 1 402.63 386.13 15.46 o 13 1 1 1232.75 1158.39 23.42 o 15 1 1 1240.16 1198.12 25.49 o 17 1 1 449.84 449.15 18.79 o -16 2 1 15.46 35.69 6.63 o -14 2 1 389.08 414.01 20.23 o -12 2 1 1977.99 1854.38 30.40 o -10 2 1 6048.06 5789.71 70.35 o -8 2 1 9805.84 10227.31 87.42 o -6 2 1 7433.47 7032.20 56.16 o -4 2 1 306.98 735.30 9.07 o -2 2 1 202.53 21.69 1.76 o 0 2 1 36.87 40.92 1.72 o 2 2 1 149.68 174.02 3.72 o 4 2 1 32358.54 35052.94 261.04 o 6 2 1 134.84 70.56 3.52 o 8 2 1 2968.86 2696.72 28.15 o 10 2 1 600.03 571.48 15.48 o 12 2 1 2084.60 1892.73 30.76 o 14 2 1 4413.16 4242.88 56.86 o 16 2 1 1451.07 1463.60 30.03 o -15 3 1 1370.35 1276.94 27.05 o -13 3 1 205.53 225.85 11.54 o -11 3 1 1367.56 1318.43 24.36 o -9 3 1 3366.45 3435.13 38.98 o -7 3 1 4826.78 5086.50 43.13 o -5 3 1 10102.83 11068.34 85.55 o -3 3 1 387.68 122.83 3.75 o -1 3 1 98.36 149.48 4.51 o 1 3 1 10609.06 13433.62 108.27 o 3 3 1 10540.73 12543.80 95.42 o 5 3 1 2956.54 3146.07 27.72 o 7 3 1 48.60 16.35 2.55 o 9 3 1 2509.07 2701.08 32.52 o 11 3 1 249.85 208.12 10.20 o 13 3 1 1731.59 1592.63 29.04 o 15 3 1 629.54 649.46 18.93 o -16 4 1 15.73 15.83 6.70 o -14 4 1 100.77 114.90 11.61 o -12 4 1 581.00 536.74 15.71 o -10 4 1 33.80 29.36 5.34 o -8 4 1 7762.41 7839.18 76.78 o -6 4 1 14.54 33.54 4.07 o -4 4 1 49.21 32.93 2.79 o -2 4 1 1297.41 1865.62 17.80 o 0 4 1 29.39 3.62 1.63 o 2 4 1 4128.60 5732.49 46.45 o 4 4 1 2123.06 2150.81 20.56 o 6 4 1 5936.74 6084.96 54.77 o 8 4 1 743.05 840.26 32.21 o 10 4 1 29.88 52.58 6.34 o 12 4 1 1645.52 1572.26 28.52 o 14 4 1 1006.00 953.64 22.66 o 16 4 1 76.53 78.36 9.82 o -15 5 1 183.36 177.53 13.94 o -13 5 1 1017.18 995.22 26.29 o -11 5 1 1231.45 1252.51 27.92 o -9 5 1 1603.21 1600.51 33.28 o -7 5 1 5064.10 4857.76 51.31 o -5 5 1 1798.47 1434.89 18.03 o -3 5 1 5458.79 5494.32 45.74 o -1 5 1 1302.51 1981.61 19.59 o 1 5 1 17326.94 18781.91 142.29 o 3 5 1 14156.42 14623.88 112.49 o 5 5 1 7009.08 7015.06 62.65 o 7 5 1 964.54 912.30 19.24 o 9 5 1 13.45 12.62 4.21 o 11 5 1 103.45 105.79 8.41 o 13 5 1 1407.19 1400.90 41.78 o 15 5 1 1228.51 1123.69 29.58 o -14 6 1 729.22 761.48 36.30 o -12 6 1 1394.94 1354.84 31.54 o -10 6 1 169.59 184.42 10.40 o -8 6 1 3294.33 3170.41 42.81 o -6 6 1 760.31 714.59 14.04 o -4 6 1 1655.08 1547.91 23.59 o -2 6 1 7087.96 6998.76 62.32 o 0 6 1 14671.84 15026.83 116.20 o 2 6 1 7273.62 6870.04 56.96 o 4 6 1 4678.36 4378.70 42.55 o 6 6 1 7429.07 7124.15 77.92 o 8 6 1 18.24 9.86 4.43 o 10 6 1 208.72 216.31 12.12 o 12 6 1 489.53 528.43 18.90 o 14 6 1 364.63 441.58 18.29 o -13 7 1 164.25 147.31 12.58 o -11 7 1 93.84 112.65 10.87 o -9 7 1 74.39 82.10 8.13 o -7 7 1 1921.40 1859.48 34.23 o -5 7 1 259.89 235.73 8.63 o -3 7 1 45.72 46.23 4.73 o -1 7 1 928.50 779.70 15.56 o 1 7 1 90.87 87.50 4.61 o 3 7 1 1710.04 1719.75 34.66 o 5 7 1 726.68 765.47 15.06 o 7 7 1 946.38 890.28 19.08 o 9 7 1 1633.62 1645.83 28.96 o 11 7 1 238.43 231.24 14.55 o 13 7 1 254.27 239.16 24.20 o -12 8 1 247.93 239.58 15.09 o -10 8 1 55.94 49.27 6.96 o -8 8 1 453.15 435.87 15.75 o -6 8 1 278.16 267.09 11.42 o -4 8 1 23.19 13.26 4.21 o -2 8 1 188.83 184.43 8.08 o 0 8 1 100.48 100.12 8.42 o 2 8 1 3329.36 3127.09 41.02 o 4 8 1 755.33 699.74 16.90 o 6 8 1 194.54 197.60 10.10 o 8 8 1 188.38 220.87 13.94 o 10 8 1 46.78 41.07 6.65 o 12 8 1 2.51 25.17 7.13 o -11 9 1 316.93 339.04 15.08 o -9 9 1 1219.71 1235.53 26.28 o -7 9 1 1257.15 1193.86 31.03 o -5 9 1 127.25 149.10 9.46 o -3 9 1 2603.77 2525.32 37.15 o -1 9 1 166.82 197.68 11.73 o 1 9 1 1603.65 1497.36 29.71 o 3 9 1 1029.53 1005.20 20.78 o 5 9 1 924.16 930.98 20.48 o 7 9 1 2172.12 2219.85 40.25 o 9 9 1 409.76 444.05 20.35 o 11 9 1 529.66 558.95 20.31 o -10 10 1 4.74 10.76 6.74 o -8 10 1 276.38 288.76 15.56 o -6 10 1 482.59 496.40 17.98 o -4 10 1 1301.90 1266.29 30.35 o -2 10 1 1014.04 973.49 24.57 o 0 10 1 305.66 350.49 14.93 o 2 10 1 463.93 472.65 16.99 o 4 10 1 85.66 72.86 8.68 o 6 10 1 2101.42 2060.86 39.29 o 8 10 1 341.59 393.29 16.70 o 10 10 1 589.18 584.96 20.94 o -7 11 1 9.16 19.45 7.24 o -5 11 1 106.66 139.72 13.81 o -3 11 1 140.31 120.76 11.29 o -1 11 1 196.65 232.78 14.03 o 1 11 1 243.40 269.28 14.89 o 3 11 1 118.83 122.60 11.03 o 5 11 1 14.64 20.99 7.48 o 7 11 1 100.23 112.52 17.72 o -4 12 1 68.55 107.15 13.05 o -2 12 1 257.38 315.35 16.76 o 0 12 1 11.50 30.84 7.72 o 2 12 1 244.35 297.62 17.51 o 4 12 1 778.45 773.28 28.33 o -16 0 2 1971.48 1961.70 56.72 o -14 0 2 698.87 752.74 30.51 o -12 0 2 1753.10 1673.22 35.41 o -10 0 2 1948.01 1983.31 37.07 o -8 0 2 2029.68 1712.50 25.04 o -6 0 2 8922.20 9211.52 101.50 o -4 0 2 2793.30 2619.90 31.40 o -2 0 2 54707.88 54816.89 1946.71 o 0 0 2 33.39 3.21 1.47 o 2 0 2 46976.91 47798.52 599.76 o 4 0 2 36557.85 38446.01 466.43 o 6 0 2 42311.40 45541.53 550.89 o 8 0 2 5379.25 4287.80 62.92 o 10 0 2 2327.21 2462.62 43.54 o 12 0 2 420.89 375.01 16.01 o 14 0 2 110.90 86.56 12.70 o 16 0 2 1658.15 1460.60 47.31 o -17 1 2 727.17 722.76 23.83 o -15 1 2 30.86 31.52 6.75 o -13 1 2 38.79 50.71 6.68 o -11 1 2 351.13 295.61 10.49 o -9 1 2 37.40 66.29 4.92 o -7 1 2 11073.02 11032.97 85.74 o -5 1 2 2632.38 2758.52 24.00 o -3 1 2 4061.94 5362.53 41.84 o -1 1 2 726.03 1084.65 12.42 o 1 1 2 44600.19 40118.69 448.52 o 3 1 2 26939.89 30500.50 244.36 o 5 1 2 413.52 274.42 5.80 o 7 1 2 12179.01 13097.24 110.26 o 9 1 2 508.44 414.71 11.60 o 11 1 2 109.90 95.54 6.37 o 13 1 2 3839.01 3660.78 49.54 o 15 1 2 47.53 65.49 7.57 o 17 1 2 1116.45 1107.28 33.15 o -16 2 2 49.13 64.16 7.95 o -14 2 2 18.67 19.51 6.47 o -12 2 2 500.55 463.97 14.02 o -10 2 2 0.27 11.02 4.23 o -8 2 2 2627.51 2581.44 27.25 o -6 2 2 295.69 203.59 4.52 o -4 2 2 4856.79 6429.81 71.93 o -2 2 2 2356.01 3402.78 32.16 o 0 2 2 2533.00 4088.86 34.49 o 2 2 2 59.39 14.40 1.62 o 4 2 2 44.35 51.63 2.24 o 6 2 2 3117.96 3244.34 31.18 o 8 2 2 6.38 8.63 2.78 o 10 2 2 146.85 181.09 13.01 o 12 2 2 1647.04 1519.20 26.81 o 14 2 2 4.42 3.54 6.15 o 16 2 2 39.19 66.30 8.16 o -15 3 2 777.71 766.10 20.52 o -13 3 2 425.00 389.21 13.73 o -11 3 2 106.39 120.36 8.25 o -9 3 2 1932.09 1735.35 25.81 o -7 3 2 15946.41 16437.68 135.38 o -5 3 2 16974.77 18967.03 153.51 o -3 3 2 17329.75 17363.94 140.01 o -1 3 2 29597.68 36286.13 271.74 o 1 3 2 26.05 26.29 3.68 o 3 3 2 1359.80 920.76 10.29 o 5 3 2 15792.10 18409.14 139.04 o 7 3 2 11765.11 12396.22 112.56 o 9 3 2 1873.33 1798.20 24.29 o 11 3 2 1165.91 1091.32 21.79 o 13 3 2 161.89 188.30 10.88 o 15 3 2 925.48 965.30 23.13 o -16 4 2 764.25 787.97 28.80 o -14 4 2 95.37 102.12 10.78 o -12 4 2 11.94 19.56 6.30 o -10 4 2 64.36 67.62 5.83 o -8 4 2 17292.72 17835.67 199.07 o -6 4 2 20300.46 21253.57 173.12 o -4 4 2 6943.46 6412.70 56.35 o -2 4 2 184.40 65.92 3.67 o 0 4 2 259.37 656.33 8.91 o 2 4 2 9087.71 9111.72 71.29 o 4 4 2 7574.63 7815.50 62.40 o 6 4 2 7251.40 7649.22 62.07 o 8 4 2 2879.68 2823.63 60.99 o 10 4 2 1680.59 1530.69 29.63 o 12 4 2 2850.98 2766.39 41.06 o 14 4 2 160.50 164.41 11.03 o 16 4 2 202.59 243.23 17.72 o -15 5 2 1.57 14.47 6.35 o -13 5 2 341.17 355.10 16.37 o -11 5 2 1607.26 1617.82 32.77 o -9 5 2 140.47 158.49 13.89 o -7 5 2 210.24 142.79 7.98 o -5 5 2 91.12 140.97 7.35 o -3 5 2 6610.70 6830.84 60.17 o -1 5 2 7084.38 8151.67 65.04 o 1 5 2 96.05 61.09 3.19 o 3 5 2 4931.54 5139.17 43.46 o 5 5 2 1116.57 1263.24 16.60 o 7 5 2 7643.19 7764.70 76.16 o 9 5 2 60.54 52.38 5.62 o 11 5 2 202.42 211.02 10.89 o 13 5 2 19.36 16.71 6.31 o 15 5 2 21.15 22.91 7.03 o -14 6 2 656.72 665.55 23.03 o -12 6 2 401.50 367.28 21.74 o -10 6 2 811.79 779.63 18.90 o -8 6 2 1916.21 1915.28 30.36 o -6 6 2 4168.93 4190.12 79.63 o -4 6 2 6395.94 6568.51 65.08 o -2 6 2 2493.21 2693.71 31.17 o 0 6 2 174.29 122.40 5.84 o 2 6 2 663.25 574.78 9.34 o 4 6 2 2856.80 2858.86 30.42 o 6 6 2 3474.37 3393.41 35.64 o 8 6 2 1970.92 1939.46 27.35 o 10 6 2 10.70 8.86 5.45 o 12 6 2 413.02 391.70 16.52 o 14 6 2 212.57 203.98 14.65 o -13 7 2 305.53 367.98 17.76 o -11 7 2 53.06 78.18 9.28 o -9 7 2 4227.03 4139.77 54.51 o -7 7 2 138.70 128.17 8.66 o -5 7 2 3001.51 2779.15 34.28 o -3 7 2 1179.35 1149.18 18.55 o -1 7 2 42.05 42.11 4.34 o 1 7 2 10940.85 11019.83 101.59 o 3 7 2 1011.91 943.31 19.74 o 5 7 2 7110.78 6621.05 67.14 o 7 7 2 84.53 93.51 7.67 o 9 7 2 641.59 584.87 16.33 o 11 7 2 62.94 97.94 9.72 o 13 7 2 18.93 36.89 7.61 o -12 8 2 643.68 659.68 29.08 o -10 8 2 816.98 807.48 20.60 o -8 8 2 973.51 952.26 28.50 o -6 8 2 280.88 274.19 11.40 o -4 8 2 1337.36 1238.94 20.74 o -2 8 2 2450.49 2425.78 31.26 o 0 8 2 2562.79 2353.72 37.93 o 2 8 2 227.24 199.88 9.28 o 4 8 2 117.90 99.79 7.61 o 6 8 2 1287.07 1226.66 23.43 o 8 8 2 310.83 339.04 12.83 o 10 8 2 1520.42 1414.21 34.96 o 12 8 2 155.43 223.17 14.60 o -11 9 2 81.44 100.11 10.92 o -9 9 2 852.13 796.89 20.80 o -7 9 2 61.70 39.43 7.58 o -5 9 2 95.29 93.93 7.47 o -3 9 2 553.55 555.02 15.36 o -1 9 2 500.97 465.95 15.89 o 1 9 2 243.81 232.44 13.67 o 3 9 2 92.08 107.00 9.50 o 5 9 2 624.44 602.32 16.36 o 7 9 2 719.06 615.07 19.37 o 9 9 2 57.39 74.72 9.07 o 11 9 2 143.55 148.19 16.68 o -10 10 2 532.61 544.19 20.53 o -8 10 2 376.21 427.09 20.17 o -6 10 2 892.77 814.47 23.11 o -4 10 2 1025.38 991.30 25.04 o -2 10 2 40.08 32.61 7.09 o 0 10 2 186.42 212.03 12.87 o 2 10 2 30.21 29.93 6.44 o 4 10 2 179.30 203.90 12.76 o 6 10 2 823.11 828.08 23.22 o 8 10 2 262.29 254.82 14.60 o 10 10 2 239.57 268.30 16.91 o -7 11 2 278.84 262.74 24.15 o -5 11 2 1858.21 1801.55 43.21 o -3 11 2 138.32 173.84 12.94 o -1 11 2 441.21 475.72 17.46 o 1 11 2 788.81 838.93 23.68 o 3 11 2 40.22 63.67 11.47 o 5 11 2 129.13 142.56 13.76 o 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