#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018943.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_2018943_Fobs loop_ _publ_author_name 'Wang, Yi-Long' 'Shao, Zhu-Jia' 'Qian, Shao-Song' _publ_section_title ; Binuclear and chain-structure zinc(II) complexes constructed from 3,4-dimethoxy-trans-cinnamic acid and N-donor coligands 4-(1H-pyrazol-3-yl)pyridine and 4,4'-bipyridine ; _journal_coeditor_code DT3018 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 471 _journal_page_last 475 _journal_volume 69 _journal_year 2013 _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 110.954 _cell_angle_gamma 90.000 _cell_length_a 26.6175 _cell_length_b 6.0635 _cell_length_c 18.7796 _exptl_crystal_F_000 1319.76 _reflns_d_resolution_high 0.8083 _[local]_cod_data_source_file dt3018IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_matrix_C 1 2/c 1 New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.88 _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 8 0 0 767.95 1118.41 22.85 o 10 0 0 798.61 602.37 16.77 o 12 0 0 10679.39 10991.03 174.17 o 14 0 0 21239.70 21511.39 333.24 o 16 0 0 2766.59 2133.33 44.35 o 18 0 0 1590.08 1429.01 35.18 o 20 0 0 10155.30 10895.95 178.97 o 22 0 0 958.28 1159.49 36.24 o 24 0 0 7975.29 8488.77 147.96 o 26 0 0 1888.79 2009.86 60.55 o 28 0 0 3289.81 3240.56 84.12 o 30 0 0 2275.19 2109.69 102.63 o 1 1 0 31.48 40.83 1.96 o 3 1 0 15229.56 16049.36 184.09 o 5 1 0 6767.16 6033.10 71.36 o 7 1 0 218.54 175.94 5.32 o 9 1 0 5174.87 5203.45 60.04 o 11 1 0 34990.20 37427.80 414.81 o 13 1 0 2625.15 2466.45 33.19 o 15 1 0 3942.11 3822.37 48.68 o 17 1 0 8379.17 8469.90 99.08 o 19 1 0 2084.03 2129.10 33.20 o 21 1 0 35.50 36.80 8.76 o 23 1 0 5342.20 5160.70 87.77 o 25 1 0 217.42 179.49 15.26 o 27 1 0 1068.83 982.91 38.42 o 29 1 0 517.87 551.27 76.39 o 0 2 0 5566.53 5638.67 128.03 o 2 2 0 30.84 28.09 3.12 o 4 2 0 7910.38 7381.54 82.52 o 6 2 0 15078.86 15068.98 175.85 o 8 2 0 16954.83 18732.32 203.74 o 10 2 0 1064.20 924.73 15.23 o 12 2 0 13685.29 14381.61 170.94 o 14 2 0 2248.32 2143.45 37.67 o 16 2 0 3340.19 3382.11 54.11 o 18 2 0 1796.25 1963.39 30.50 o 20 2 0 2309.55 2309.35 59.12 o 22 2 0 910.44 841.70 33.41 o 24 2 0 220.97 154.02 19.30 o 26 2 0 1987.57 2005.46 68.07 o 28 2 0 764.59 927.22 71.29 o 1 3 0 2021.22 1973.71 29.12 o 3 3 0 4725.94 4345.99 47.40 o 5 3 0 252.68 110.04 5.66 o 7 3 0 472.53 346.63 10.53 o 9 3 0 2766.36 2642.06 35.18 o 11 3 0 1462.81 1287.73 21.27 o 13 3 0 24.18 14.40 8.49 o 15 3 0 4537.53 4214.72 65.25 o 17 3 0 1636.58 1454.22 33.66 o 19 3 0 132.09 145.31 18.52 o 21 3 0 1593.04 1731.61 45.01 o 23 3 0 966.43 1157.40 46.75 o 25 3 0 19.30 42.73 26.95 o 27 3 0 47.30 41.05 41.05 o 0 4 0 1959.73 2022.24 42.70 o 2 4 0 1198.35 1243.38 23.72 o 4 4 0 1537.66 1367.61 23.40 o 6 4 0 3987.34 3640.83 44.96 o 8 4 0 2683.04 2508.27 31.83 o 10 4 0 2611.96 2673.77 35.48 o 12 4 0 1794.47 1996.25 31.11 o 14 4 0 763.70 770.21 27.78 o 16 4 0 188.43 163.80 15.02 o 18 4 0 574.14 618.98 33.73 o 20 4 0 1052.15 1044.34 43.18 o 22 4 0 1078.26 1146.84 91.97 o 24 4 0 388.22 463.81 72.44 o 1 5 0 862.98 783.60 20.67 o 3 5 0 1019.75 891.34 21.86 o 5 5 0 3572.87 3555.15 49.48 o 7 5 0 4533.96 4822.26 62.93 o 9 5 0 1435.14 1452.49 28.60 o 11 5 0 3462.00 3314.23 43.05 o 13 5 0 1110.88 1052.83 26.08 o 15 5 0 926.54 831.32 35.56 o 17 5 0 2420.74 2269.72 55.29 o 19 5 0 1077.55 1042.93 45.02 o 21 5 0 627.89 734.71 44.58 o 0 6 0 1267.37 1257.49 44.96 o 2 6 0 1003.63 1028.26 28.57 o 4 6 0 878.00 819.89 25.14 o 6 6 0 926.13 898.47 29.47 o 8 6 0 307.64 283.15 18.33 o 10 6 0 8.12 18.24 15.73 o 12 6 0 673.20 711.89 52.03 o 14 6 0 3.70 35.24 19.58 o 16 6 0 465.35 364.78 37.66 o 18 6 0 678.71 852.18 56.16 o 1 7 0 1026.86 1196.50 49.80 o 3 7 0 43.93 -7.16 21.05 o 5 7 0 443.87 397.27 26.77 o 7 7 0 343.82 295.48 29.92 o 9 7 0 18.77 21.95 24.92 o 11 7 0 451.74 460.02 72.44 o -29 1 1 50.05 42.48 20.14 o -27 1 1 306.02 345.80 21.33 o -25 1 1 664.55 646.92 24.04 o -23 1 1 1221.17 1180.84 28.77 o -21 1 1 1295.26 1199.81 24.31 o -19 1 1 28.57 18.14 6.71 o -17 1 1 1241.09 1083.14 20.24 o -15 1 1 744.94 639.54 14.09 o -13 1 1 1718.06 1687.73 24.30 o -11 1 1 778.72 1167.26 17.67 o -9 1 1 1015.76 1149.69 19.05 o -7 1 1 23724.31 24184.37 299.65 o -5 1 1 29438.29 29812.84 367.32 o -3 1 1 832.52 828.04 12.95 o -1 1 1 1454.49 1387.07 21.68 o 1 1 1 9888.96 10699.94 115.88 o 3 1 1 28455.02 29994.56 342.29 o 5 1 1 1109.60 1125.46 18.18 o 7 1 1 47.97 45.63 3.45 o 9 1 1 7792.82 8724.36 98.00 o 11 1 1 5835.07 6390.88 79.44 o 13 1 1 2115.04 1776.38 26.48 o 15 1 1 668.24 651.76 15.55 o 17 1 1 113.88 143.85 11.69 o 19 1 1 39.45 53.69 8.47 o 21 1 1 2.56 -9.12 9.12 o 23 1 1 395.05 338.03 19.23 o 25 1 1 5.65 53.61 14.06 o 27 1 1 40.37 30.19 18.41 o 29 1 1 6.45 9.93 38.31 o -30 2 1 23.09 50.54 33.34 o -28 2 1 94.13 118.97 29.64 o -26 2 1 624.52 649.44 68.55 o -24 2 1 5.42 8.01 16.03 o -22 2 1 69.17 68.92 14.14 o -20 2 1 31.38 45.90 12.10 o -18 2 1 113.61 107.87 11.32 o -16 2 1 3.46 -0.83 7.97 o -14 2 1 254.54 368.09 15.46 o -12 2 1 6381.27 6315.35 94.66 o -10 2 1 2125.88 2328.16 36.50 o -8 2 1 2678.12 3088.15 53.96 o -6 2 1 612.41 674.76 11.45 o -4 2 1 293.04 335.89 7.71 o -2 2 1 6276.72 6542.31 73.45 o 0 2 1 3473.67 3443.84 34.66 o 2 2 1 2481.05 2286.47 28.53 o 4 2 1 2509.88 2514.79 31.28 o 6 2 1 793.39 696.29 12.49 o 8 2 1 3106.82 3053.74 38.22 o 10 2 1 1.03 6.12 4.10 o 12 2 1 1423.16 1662.42 25.01 o 14 2 1 1.20 3.85 6.27 o 16 2 1 292.80 258.57 12.13 o 18 2 1 45.96 42.74 7.40 o 20 2 1 2.10 0.75 8.55 o 22 2 1 1786.34 1644.15 32.78 o 24 2 1 698.23 695.25 26.03 o 26 2 1 62.15 67.97 20.14 o 28 2 1 37.48 42.25 52.08 o -27 3 1 79.53 109.02 30.66 o -25 3 1 8.23 58.36 25.52 o -23 3 1 18.80 73.07 23.42 o -21 3 1 21.98 27.45 15.46 o -19 3 1 12.66 24.18 13.01 o -17 3 1 100.18 89.20 11.86 o -15 3 1 2076.74 1998.08 37.60 o -13 3 1 143.53 113.07 9.73 o -11 3 1 745.86 711.97 19.09 o -9 3 1 1343.52 1429.81 21.86 o -7 3 1 2197.92 2351.37 30.67 o -5 3 1 255.25 220.32 7.86 o -3 3 1 3599.97 3605.00 44.52 o -1 3 1 93.77 149.62 7.51 o 1 3 1 1314.39 1298.72 18.19 o 3 3 1 621.92 556.41 12.38 o 5 3 1 165.84 221.64 9.36 o 7 3 1 31.87 45.41 5.72 o 9 3 1 122.34 86.17 6.38 o 11 3 1 238.05 128.84 7.25 o 13 3 1 56.47 46.93 6.22 o 15 3 1 3038.98 3261.84 48.82 o 17 3 1 1218.57 1352.29 33.32 o 19 3 1 5.59 -3.03 14.19 o 21 3 1 458.82 394.92 26.03 o 23 3 1 140.00 90.94 24.54 o 25 3 1 12.79 -25.51 36.39 o 27 3 1 105.98 141.32 33.88 o -26 4 1 884.69 921.58 64.55 o -24 4 1 163.49 166.49 31.53 o -22 4 1 702.88 739.90 43.28 o -20 4 1 938.85 931.34 40.84 o -18 4 1 858.34 816.23 39.90 o -16 4 1 771.30 769.22 29.87 o -14 4 1 1029.92 967.33 27.84 o -12 4 1 2203.91 2104.90 29.96 o -10 4 1 2.61 -1.00 6.66 o -8 4 1 2885.03 2890.79 35.82 o -6 4 1 247.55 291.63 12.61 o -4 4 1 910.10 897.05 18.71 o -2 4 1 9833.95 10548.94 120.29 o 0 4 1 1177.97 1170.11 20.80 o 2 4 1 2534.96 2653.09 39.41 o 4 4 1 871.74 850.38 18.32 o 6 4 1 78.56 103.47 7.94 o 8 4 1 1451.97 1506.70 24.55 o 10 4 1 88.19 87.97 8.30 o 12 4 1 2746.88 2704.13 39.24 o 14 4 1 916.50 890.59 21.96 o 16 4 1 250.12 203.48 17.82 o 18 4 1 189.87 191.83 20.96 o 20 4 1 498.67 536.86 34.12 o 22 4 1 351.93 367.66 33.91 o 24 4 1 13.25 66.25 31.12 o -23 5 1 234.84 329.91 35.97 o -21 5 1 146.59 164.56 36.95 o -19 5 1 31.16 28.65 22.66 o -17 5 1 40.07 15.06 19.25 o -15 5 1 544.58 535.14 25.65 o -13 5 1 209.53 225.48 13.89 o -11 5 1 116.15 142.49 10.89 o -9 5 1 5169.00 5117.46 66.08 o -7 5 1 4.76 14.44 9.64 o -5 5 1 514.21 556.98 20.56 o -3 5 1 1827.44 1798.85 28.63 o -1 5 1 434.95 476.00 17.84 o 1 5 1 34.49 35.58 8.87 o 3 5 1 1543.80 1469.34 30.05 o 5 5 1 1963.13 1898.71 32.58 o 7 5 1 3.30 22.01 9.14 o 9 5 1 2020.64 1975.22 39.01 o 11 5 1 1409.25 1500.37 29.97 o 13 5 1 140.40 157.22 13.78 o 15 5 1 359.90 395.59 29.36 o 17 5 1 74.00 57.04 34.22 o 19 5 1 83.02 14.62 76.07 o 21 5 1 324.07 383.49 46.86 o -18 6 1 28.47 51.10 31.87 o -16 6 1 2.06 24.19 25.80 o -14 6 1 151.67 152.73 18.54 o -12 6 1 7.57 3.51 14.91 o -10 6 1 211.55 233.53 17.57 o -8 6 1 90.52 137.40 18.57 o -6 6 1 2175.99 2320.71 43.41 o -4 6 1 67.51 93.12 13.46 o -2 6 1 39.14 16.82 12.86 o 0 6 1 494.44 496.22 22.02 o 2 6 1 197.59 179.20 14.54 o 4 6 1 204.75 209.10 14.24 o 6 6 1 428.22 468.58 30.16 o 8 6 1 467.34 490.08 25.40 o 10 6 1 88.68 88.32 16.44 o 12 6 1 255.47 250.32 19.01 o 14 6 1 741.78 803.81 45.90 o 16 6 1 6.17 -11.09 24.42 o -11 7 1 96.44 47.91 27.22 o -9 7 1 317.69 340.44 33.68 o -7 7 1 110.06 141.53 25.65 o -5 7 1 311.59 314.84 23.39 o -3 7 1 121.25 158.27 21.82 o -1 7 1 73.66 84.59 25.48 o 1 7 1 83.01 88.51 35.27 o 3 7 1 234.33 244.20 42.17 o 5 7 1 3.33 -2.40 21.92 o 7 7 1 34.99 11.58 22.36 o 9 7 1 2.04 -34.72 34.72 o -30 0 2 741.97 647.21 65.80 o -28 0 2 1523.78 1676.29 63.09 o -26 0 2 743.05 793.75 39.03 o -24 0 2 3677.79 3770.30 93.06 o -22 0 2 4078.23 4436.58 197.95 o -20 0 2 145.08 166.90 16.47 o -18 0 2 6068.49 5719.20 98.19 o -16 0 2 16171.79 15851.36 248.42 o -14 0 2 2022.96 1869.68 37.17 o -12 0 2 12674.97 12694.23 197.86 o -10 0 2 13918.85 14103.38 574.77 o -8 0 2 7105.20 7487.93 117.72 o -6 0 2 2456.13 2028.81 51.93 o -4 0 2 28672.92 28601.43 495.57 o -2 0 2 17762.47 17598.05 537.30 o 2 0 2 14700.01 16365.11 306.75 o 4 0 2 9300.48 10616.93 164.49 o 6 0 2 2302.46 1761.57 33.50 o 8 0 2 5899.96 5946.74 97.20 o 10 0 2 6680.06 6455.46 106.40 o 12 0 2 33477.63 33735.67 516.58 o 14 0 2 12189.92 11631.71 187.14 o 16 0 2 2791.65 2756.54 55.59 o 18 0 2 1684.18 1678.70 41.32 o 20 0 2 234.42 329.71 25.27 o 22 0 2 104.32 122.42 16.19 o 24 0 2 177.79 169.98 22.74 o 26 0 2 74.28 54.10 22.96 o 28 0 2 170.75 186.19 53.13 o -31 1 2 848.81 1025.65 61.33 o -29 1 2 1585.60 1718.32 46.09 o -27 1 2 2231.96 2341.86 45.07 o -25 1 2 1300.98 1345.08 29.69 o -23 1 2 895.10 914.22 23.80 o -21 1 2 2031.54 2011.04 31.85 o -19 1 2 1191.81 1171.90 21.69 o -17 1 2 6009.20 5987.80 71.56 o -15 1 2 11164.04 11434.67 139.49 o -13 1 2 14278.21 15641.75 171.69 o -11 1 2 42815.17 47784.31 589.53 o -9 1 2 10337.03 10631.33 147.93 o -7 1 2 26796.14 26635.71 361.60 o -3 1 2 6293.08 6272.34 68.86 o -1 1 2 35418.29 38159.88 1253.52 o 1 1 2 36678.79 38335.35 473.55 o 3 1 2 4870.45 4433.60 50.46 o 5 1 2 3183.48 2609.29 32.08 o 7 1 2 5710.58 5480.86 63.32 o 9 1 2 3709.75 4257.96 51.62 o 11 1 2 3752.67 3819.91 47.76 o 13 1 2 14104.75 14382.33 164.97 o 15 1 2 3155.48 2909.33 40.35 o 17 1 2 6647.68 6500.99 79.70 o 19 1 2 5230.47 5210.17 67.13 o 21 1 2 2628.39 2512.90 69.49 o 23 1 2 2445.38 2409.07 46.13 o 25 1 2 3630.32 3576.83 62.20 o 27 1 2 908.97 1008.80 42.30 o 29 1 2 743.81 693.30 54.90 o -30 2 2 389.00 403.16 38.45 o -28 2 2 791.65 702.03 51.10 o -26 2 2 192.13 174.79 20.60 o -24 2 2 1364.32 1272.07 39.26 o -22 2 2 1135.74 1230.51 36.98 o -20 2 2 1938.19 2027.11 44.10 o -18 2 2 1966.25 1928.55 37.03 o -16 2 2 3053.47 2693.09 44.81 o -14 2 2 1835.24 1600.49 29.66 o -12 2 2 735.17 619.60 16.47 o -10 2 2 2619.92 2485.93 45.77 o -8 2 2 2802.34 2732.99 35.64 o -6 2 2 2134.40 1796.77 24.67 o -4 2 2 28.44 35.85 3.52 o -2 2 2 1452.68 1458.71 19.74 o 0 2 2 4420.31 4323.54 50.24 o 2 2 2 14877.32 14820.98 150.14 o 4 2 2 7474.69 6712.77 76.28 o 6 2 2 18839.15 19083.09 208.02 o 8 2 2 5330.16 5384.31 63.54 o 10 2 2 2333.64 2298.90 31.51 o 12 2 2 961.21 919.65 17.87 o 14 2 2 1271.00 1284.01 22.95 o 16 2 2 2379.58 2319.57 35.03 o 18 2 2 1066.17 1156.99 24.26 o 20 2 2 118.33 147.73 11.54 o 22 2 2 2841.10 2641.12 45.28 o 24 2 2 284.63 263.50 18.33 o 26 2 2 767.47 807.73 62.90 o 28 2 2 937.45 958.56 74.31 o -29 3 2 82.87 104.24 38.51 o -27 3 2 417.92 420.56 36.15 o -25 3 2 1296.10 1147.15 48.04 o -23 3 2 344.94 460.26 32.55 o -21 3 2 4717.68 4899.40 84.72 o -19 3 2 810.54 908.54 30.47 o -17 3 2 1152.12 1119.68 30.88 o -15 3 2 653.00 577.26 21.98 o -13 3 2 1334.08 1365.09 27.91 o -11 3 2 31.71 46.05 6.98 o -9 3 2 2907.30 2852.00 36.80 o -7 3 2 4791.59 4571.15 54.73 o -5 3 2 7021.49 6716.94 77.38 o -3 3 2 2583.99 2391.18 33.70 o -1 3 2 32466.03 36800.93 345.86 o 1 3 2 32.97 19.20 4.56 o 3 3 2 4189.67 4234.68 51.56 o 5 3 2 9228.02 9451.10 107.38 o 7 3 2 3132.01 3364.82 45.93 o 9 3 2 3373.68 3397.18 44.29 o 11 3 2 7107.02 7061.54 83.98 o 13 3 2 2777.30 2516.66 36.46 o 15 3 2 686.96 588.71 17.32 o 17 3 2 1006.36 975.94 25.64 o 19 3 2 1607.16 1638.73 38.16 o 21 3 2 374.29 463.75 41.48 o 23 3 2 1335.26 1342.77 59.94 o 25 3 2 380.53 389.53 36.91 o 27 3 2 520.65 467.75 51.14 o -26 4 2 311.95 320.26 39.21 o -24 4 2 1105.48 1118.82 51.54 o -22 4 2 745.55 605.01 35.08 o -20 4 2 918.59 879.51 35.26 o -18 4 2 2751.38 2511.81 51.93 o -16 4 2 634.78 573.92 23.12 o -14 4 2 1139.56 1143.22 29.03 o -12 4 2 5009.36 5044.46 59.87 o -10 4 2 3504.04 3370.07 44.56 o -8 4 2 945.14 898.71 18.66 o -6 4 2 1612.89 1510.06 24.76 o -4 4 2 5870.13 5996.77 77.04 o -2 4 2 13.97 7.44 6.12 o 0 4 2 131.16 140.28 7.70 o 2 4 2 5253.61 4892.39 60.75 o 4 4 2 1351.82 1142.89 20.32 o 6 4 2 5532.32 5261.73 65.19 o 8 4 2 1395.72 1341.77 24.39 o 10 4 2 12468.10 12867.55 146.92 o 12 4 2 106.88 118.16 9.83 o 14 4 2 575.97 565.78 22.79 o 16 4 2 1086.60 1027.77 25.31 o 18 4 2 1304.77 1135.03 43.98 o 20 4 2 358.28 296.18 30.63 o 22 4 2 1185.81 1245.63 60.76 o 24 4 2 609.95 685.14 61.34 o -23 5 2 972.52 1148.45 65.55 o -21 5 2 615.04 652.34 65.00 o -19 5 2 92.33 111.69 22.33 o -17 5 2 1286.32 1199.94 43.71 o -15 5 2 212.41 217.10 20.56 o -13 5 2 2033.17 2048.82 36.74 o -11 5 2 225.45 172.03 11.22 o -9 5 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