#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206107.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_2206107_Fobs loop_ _publ_author_name 'Zhang, Hong-Tao' 'You, Xiao-Zeng' _publ_section_title ; The one-dimensional zigzag coordination polymer catena-poly[[[triaquazinc(II)]-\m-N,N'-(benzene-1,4-dicarboxamido)diacetato-\k^2^O:O'] dihydrate] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1163 _journal_page_last m1165 _journal_volume 61 _journal_year 2005 _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 93.440 _cell_angle_gamma 90.000 _cell_length_a 6.8980 _cell_length_b 7.7550 _cell_length_c 30.3390 _exptl_crystal_F_000 895.83 _reflns_d_resolution_high 0.8116 _[local]_cod_data_source_file xu6010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zh26 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.15 _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 8127.05 9504.07 103.13 o 4 0 0 4103.96 3641.13 96.75 o 6 0 0 645.98 691.98 41.74 o 8 0 0 1736.88 1790.12 80.54 o 1 1 0 114.14 76.61 9.33 o 3 1 0 9120.92 9860.62 131.13 o 5 1 0 1129.07 1143.32 44.69 o 7 1 0 1135.64 1010.22 56.48 o 0 2 0 42731.18 37142.59 777.44 o 2 2 0 38.96 20.14 14.24 o 4 2 0 825.97 995.98 38.31 o 6 2 0 274.99 290.74 29.96 o 8 2 0 538.72 419.90 49.60 o 1 3 0 6397.10 6222.93 98.71 o 3 3 0 7120.11 7248.38 129.16 o 5 3 0 1569.38 1511.65 55.50 o 7 3 0 1234.84 1323.56 64.34 o 0 4 0 2071.45 2117.69 47.15 o 2 4 0 77.97 101.17 16.21 o 4 4 0 13.70 88.40 19.15 o 6 4 0 64.78 35.36 40.76 o 1 5 0 3739.24 3796.32 102.64 o 3 5 0 4615.80 4810.48 126.22 o 5 5 0 531.79 495.04 41.25 o 7 5 0 1086.78 1060.81 65.32 o 0 6 0 2974.43 3058.67 73.18 o 2 6 0 197.38 201.85 25.54 o 4 6 0 656.87 625.19 41.74 o 6 6 0 2089.45 1848.07 80.05 o 1 7 0 66.06 83.98 21.12 o 3 7 0 373.92 414.99 36.83 o 5 7 0 7.83 5.40 41.74 o 0 8 0 3379.22 3271.81 94.79 o 2 8 0 942.21 885.97 56.97 o 4 8 0 820.85 788.73 56.97 o 1 9 0 404.84 485.22 45.18 o -7 1 1 729.42 695.42 46.16 o -5 1 1 2298.90 1994.91 58.44 o -3 1 1 4517.97 5545.68 98.22 o -1 1 1 35404.73 32666.07 634.03 o 1 1 1 473.86 458.21 14.73 o 3 1 1 181.50 288.28 18.17 o 5 1 1 3407.48 3609.70 108.05 o 7 1 1 2691.96 2478.66 85.45 o -8 2 1 903.15 874.19 59.42 o -6 2 1 47.07 62.86 21.61 o -4 2 1 5718.45 5908.12 125.73 o -2 2 1 2418.98 2330.34 59.42 o 0 2 1 6371.52 6369.88 217.07 o 2 2 1 1590.99 1480.71 34.38 o 4 2 1 11661.33 10776.55 169.43 o 6 2 1 107.73 67.28 25.54 o 8 2 1 672.43 647.29 55.50 o -7 3 1 0.93 -9.33 29.96 o -5 3 1 856.41 800.03 42.73 o -3 3 1 1540.39 1727.25 47.15 o -1 3 1 2272.42 2072.02 57.95 o 1 3 1 3625.70 3730.51 76.61 o 3 3 1 140.95 140.95 19.15 o 5 3 1 2009.44 2006.21 64.34 o 7 3 1 448.16 523.53 42.24 o -6 4 1 988.72 933.12 52.06 o -4 4 1 8187.56 8074.92 166.49 o -2 4 1 11888.45 13383.88 176.31 o 0 4 1 4628.04 4530.35 82.02 o 2 4 1 3424.28 3065.05 86.93 o 4 4 1 7211.44 6004.38 147.33 o 6 4 1 1564.09 1605.46 66.79 o -7 5 1 1460.67 1549.47 75.14 o -5 5 1 423.45 402.22 35.85 o -3 5 1 2086.27 2072.02 62.86 o -1 5 1 5076.46 4954.87 116.89 o 1 5 1 3839.21 3952.99 104.61 o 3 5 1 1346.30 1298.51 49.60 o 5 5 1 243.86 205.29 32.41 o 7 5 1 602.93 571.17 51.57 o -6 6 1 100.10 64.34 45.67 o -4 6 1 673.19 712.12 44.69 o -2 6 1 1181.30 1261.18 52.06 o 0 6 1 764.37 824.33 39.04 o 2 6 1 154.81 139.48 25.54 o 4 6 1 162.22 177.78 28.48 o 6 6 1 461.12 403.21 44.69 o -5 7 1 11.02 -30.94 35.85 o -3 7 1 1830.82 1939.91 70.23 o -1 7 1 3347.98 3245.78 84.47 o 1 7 1 4736.51 5038.36 148.32 o 3 7 1 797.62 862.89 49.60 o 5 7 1 864.06 906.60 59.42 o -4 8 1 456.54 563.80 45.67 o -2 8 1 152.98 185.15 27.99 o 0 8 1 20.95 28.66 24.71 o 2 8 1 451.13 464.60 43.22 o 4 8 1 185.97 243.59 33.89 o -1 9 1 304.05 309.89 42.24 o 1 9 1 704.98 782.35 53.53 o -8 0 2 2869.44 2822.93 99.70 o -6 0 2 264.39 262.26 28.48 o -4 0 2 29727.79 31477.56 271.10 o -2 0 2 199.37 257.34 14.73 o 0 0 2 16182.71 10126.11 181.79 o 2 0 2 7694.45 8017.95 100.19 o 4 0 2 15824.45 17477.33 210.20 o 6 0 2 6574.69 6130.60 166.49 o 8 0 2 2329.67 2468.35 94.79 o -7 1 2 10.54 -17.19 34.38 o -5 1 2 2422.47 2532.19 65.81 o -3 1 2 412.60 349.18 20.14 o -1 1 2 19319.09 20068.46 120.81 o 1 1 2 7492.23 6856.96 73.18 o 3 1 2 2965.51 2839.14 73.67 o 5 1 2 1075.78 1113.85 46.16 o 7 1 2 34.06 51.08 37.32 o -8 2 2 447.27 471.47 45.67 o -6 2 2 26.89 47.64 22.59 o 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112.22 o 2 6 2 1890.43 1918.79 61.88 o 4 6 2 385.00 408.61 38.31 o 6 6 2 940.44 1044.60 63.35 o -5 7 2 107.54 21.12 53.53 o -3 7 2 1.92 43.22 24.56 o -1 7 2 2234.53 2258.15 73.18 o 1 7 2 7.98 21.12 23.08 o 3 7 2 498.59 482.77 38.31 o 5 7 2 7.47 21.61 30.45 o -4 8 2 2395.56 2297.44 89.87 o -2 8 2 1624.62 1758.69 70.23 o 0 8 2 2072.83 2076.07 53.30 o 2 8 2 754.37 831.46 51.57 o 4 8 2 800.17 835.39 58.44 o -1 9 2 90.92 96.26 28.48 o 1 9 2 471.45 515.18 49.11 o -7 1 3 189.33 241.63 31.43 o -5 1 3 926.15 902.67 41.25 o -3 1 3 7257.82 7397.18 114.43 o -1 1 3 29587.47 26771.21 604.07 o 1 1 3 8515.90 8123.05 82.51 o 3 1 3 2611.45 2681.49 71.21 o 5 1 3 2011.62 2070.05 58.93 o 7 1 3 1056.46 1029.38 57.95 o -8 2 3 28.96 44.69 47.64 o -6 2 3 3361.81 3239.40 84.96 o -2 2 3 143.04 106.08 13.75 o 0 2 3 345.06 240.88 17.93 o 2 2 3 18.26 39.29 10.80 o 4 2 3 15654.73 16418.98 209.71 o 6 2 3 13.63 19.64 31.43 o 8 2 3 161.51 208.72 37.82 o -7 3 3 54.81 57.95 35.85 o -5 3 3 831.38 760.74 41.25 o -3 3 3 5693.74 5933.17 119.83 o 1 3 3 6908.75 7165.87 108.54 o 3 3 3 708.66 773.02 32.41 o 5 3 3 374.29 358.51 30.94 o 7 3 3 209.45 169.43 32.90 o -6 4 3 1798.11 1853.96 71.70 o -4 4 3 5052.78 4415.13 125.23 o -2 4 3 5366.57 5680.73 116.89 o 0 4 3 9065.56 8690.20 806.17 o 2 4 3 6741.24 6588.81 127.69 o 4 4 3 11286.97 11338.88 198.90 o 6 4 3 377.23 378.65 36.34 o -7 5 3 1079.65 1054.92 64.83 o -5 5 3 475.12 554.96 41.25 o -3 5 3 2666.05 2896.11 71.70 o -1 5 3 439.27 454.77 28.48 o 1 5 3 2119.59 1795.52 51.08 o 3 5 3 40.37 37.82 19.15 o 5 5 3 4779.63 5067.33 110.50 o 7 5 3 166.83 199.88 35.36 o -6 6 3 69.04 75.63 32.90 o -4 6 3 474.06 453.30 39.29 o -2 6 3 761.19 821.64 42.24 o 0 6 3 1393.20 1371.49 98.22 o 2 6 3 422.22 458.21 32.90 o 4 6 3 629.10 564.78 45.67 o 6 6 3 26.56 97.24 27.50 o -5 7 3 662.80 679.70 50.58 o -3 7 3 5383.07 5601.67 166.00 o -1 7 3 18.86 42.24 27.99 o 1 7 3 4580.43 4421.51 100.19 o 3 7 3 180.04 160.10 30.45 o 5 7 3 3462.08 3453.53 102.64 o -4 8 3 168.89 384.05 43.71 o -2 8 3 46.92 4.91 36.83 o 0 8 3 55.08 102.53 18.58 o 2 8 3 593.69 602.60 48.13 o 4 8 3 455.87 349.67 47.15 o -1 9 3 6.17 21.61 27.99 o 1 9 3 956.94 960.62 60.41 o -8 0 4 876.01 948.34 60.90 o -6 0 4 3835.61 3933.84 90.86 o -4 0 4 4799.54 4473.08 103.13 o -2 0 4 37895.87 28169.41 751.90 o 0 0 4 7699.31 5761.61 47.58 o 2 0 4 11691.16 13178.11 141.44 o 4 0 4 10005.01 10392.99 168.94 o 6 0 4 359.67 374.72 38.80 o 8 0 4 4876.77 5358.56 138.99 o -7 1 4 720.12 710.64 46.66 o -5 1 4 2782.32 2858.78 70.23 o -3 1 4 3407.57 3500.18 80.54 o -1 1 4 1066.81 1094.21 31.92 o 1 1 4 2175.32 1901.60 43.22 o 3 1 4 13420.11 14386.74 166.98 o 5 1 4 855.71 787.75 40.76 o 7 1 4 673.03 609.47 47.15 o -8 2 4 375.80 383.07 45.18 o -6 2 4 982.48 880.08 49.60 o -4 2 4 2237.08 2166.31 54.51 o -2 2 4 8203.64 7237.57 106.08 o 0 2 4 6663.35 6973.31 143.65 o 2 2 4 2165.78 1962.01 57.46 o 4 2 4 4005.71 4337.04 110.50 o 6 2 4 195.60 191.54 28.98 o 8 2 4 1645.88 1474.33 77.11 o -7 3 4 892.87 808.87 56.48 o -5 3 4 7497.61 7541.08 167.96 o -3 3 4 3640.65 3409.82 91.35 o -1 3 4 761.03 934.10 29.96 o 1 3 4 25928.22 25865.10 206.76 o 3 3 4 5103.16 4173.50 101.66 o 5 3 4 4252.17 4163.68 89.38 o 7 3 4 42.28 90.86 23.08 o -6 4 4 431.20 436.60 43.22 o -4 4 4 4.18 37.32 27.50 o -2 4 4 1496.03 1538.17 46.16 o 0 4 4 1483.16 1506.26 54.51 o 2 4 4 2090.19 2124.08 53.04 o 4 4 4 81.62 97.24 24.06 o 6 4 4 41.04 183.68 32.41 o -7 5 4 614.63 503.39 49.60 o -5 5 4 943.22 1021.52 52.55 o -3 5 4 3047.58 3885.71 113.94 o -1 5 4 52.68 90.37 17.19 o 1 5 4 14726.80 15867.95 210.20 o 3 5 4 26.31 38.80 28.48 o 5 5 4 1266.51 1241.54 57.95 o 7 5 4 65.53 0.00 40.76 o -6 6 4 97.84 137.51 31.43 o -4 6 4 1413.68 1439.95 60.90 o -2 6 4 402.71 411.06 34.38 o 0 6 4 3280.85 3056.35 62.37 o 2 6 4 557.23 514.20 35.85 o 4 6 4 2877.30 2735.02 84.47 o 6 6 4 268.69 253.42 37.82 o -5 7 4 847.91 756.81 54.02 o -3 7 4 94.62 95.77 30.45 o -1 7 4 852.77 888.92 49.11 o 1 7 4 6.71 -7.86 32.90 o 3 7 4 29.73 26.52 32.41 o 5 7 4 1148.56 1087.33 62.37 o -4 8 4 600.04 546.12 49.11 o -2 8 4 1563.01 1484.64 67.77 o 0 8 4 2138.86 2088.17 57.22 o 2 8 4 1954.95 1880.97 76.61 o 4 8 4 1441.61 1447.32 73.67 o -1 9 4 12.05 -36.83 44.69 o 1 9 4 2214.25 2004.73 83.00 o -7 1 5 4028.89 3938.75 102.64 o -5 1 5 165.32 221.00 24.56 o -3 1 5 5448.44 5105.15 97.73 o -1 1 5 2118.63 2345.08 47.64 o 1 1 5 7323.02 8545.41 93.80 o 3 1 5 11515.65 12335.35 158.14 o 5 1 5 1081.97 1158.54 47.64 o 7 1 5 1852.41 1798.96 75.14 o -8 2 5 87.18 146.84 33.89 o -6 2 5 2474.61 2464.91 73.18 o -4 2 5 90.46 42.24 25.54 o -2 2 5 1167.26 1103.05 31.92 o 0 2 5 35686.87 34144.61 1395.75 o 2 2 5 9511.65 9867.00 127.69 o 4 2 5 181.20 144.39 23.08 o 6 2 5 144.66 141.93 27.50 o 8 2 5 184.27 223.95 41.25 o -5 3 5 512.37 578.53 37.32 o -3 3 5 774.65 693.46 32.41 o -1 3 5 2479.96 2121.62 61.39 o 1 3 5 7649.62 8470.27 121.31 o 3 3 5 3140.82 3373.96 92.82 o 5 3 5 4.20 3.44 32.41 o 7 3 5 70.54 61.39 39.29 o -6 4 5 5146.39 4914.59 111.97 o -4 4 5 7357.50 7261.15 156.67 o -2 4 5 648.13 861.42 34.38 o 0 4 5 20922.74 21329.30 847.91 o 2 4 5 7647.41 7620.64 138.00 o 4 4 5 6473.69 6437.54 151.75 o 6 4 5 1205.45 1152.16 59.92 o -7 5 5 215.24 206.27 37.82 o -5 5 5 117.23 129.65 27.99 o -3 5 5 3691.35 3644.57 80.05 o -1 5 5 1678.95 1641.31 50.09 o 1 5 5 6595.46 6827.00 140.46 o 3 5 5 429.64 422.85 32.41 o 5 5 5 1844.21 1694.84 67.28 o 7 5 5 497.76 476.38 47.64 o -6 6 5 240.46 189.08 37.32 o -4 6 5 512.35 549.56 42.73 o -2 6 5 10.06 49.60 18.66 o 0 6 5 1972.48 1963.09 42.51 o 2 6 5 515.07 553.00 36.83 o 4 6 5 603.17 689.04 44.69 o 6 6 5 112.89 71.70 54.02 o -5 7 5 12.53 -5.40 45.67 o -3 7 5 4994.55 4965.18 110.50 o -1 7 5 1250.46 1304.89 55.99 o 1 7 5 6140.76 6426.25 166.98 o 3 7 5 102.77 126.71 30.94 o 5 7 5 1157.41 1252.84 67.77 o -4 8 5 628.40 601.62 50.58 o -2 8 5 18.20 -14.24 38.80 o 0 8 5 201.70 188.07 22.29 o 2 8 5 39.20 33.89 43.22 o 4 8 5 495.19 501.43 48.62 o -1 9 5 32.49 48.13 38.31 o 1 9 5 91.97 118.36 33.40 o -8 0 6 1048.82 925.75 59.42 o -6 0 6 2172.35 2262.08 69.25 o -4 0 6 80.66 143.90 18.17 o -2 0 6 124712.18 102046.97 1502.32 o 0 0 6 7202.96 6156.53 347.22 o 2 0 6 5111.14 6146.80 108.54 o 4 0 6 5348.43 6021.08 136.53 o 6 0 6 4440.00 4745.65 109.03 o 8 0 6 1919.42 1873.12 89.38 o -7 1 6 788.72 776.95 52.55 o -5 1 6 750.13 621.26 36.34 o -3 1 6 1405.02 1340.75 37.32 o -1 1 6 7196.53 7998.31 90.86 o 1 1 6 12066.40 13269.45 123.76 o 3 1 6 1288.80 1311.77 38.80 o 5 1 6 185.49 286.81 27.01 o 7 1 6 146.52 168.94 35.36 o -8 2 6 8.56 11.30 36.83 o -6 2 6 645.87 773.02 46.16 o -4 2 6 11.41 4.91 25.05 o -2 2 6 11922.36 10452.91 130.64 o 0 2 6 25805.56 27461.06 373.99 o 2 2 6 729.20 1099.61 32.90 o 4 2 6 651.56 549.56 31.43 o 6 2 6 279.46 301.55 36.34 o 8 2 6 489.46 520.58 51.57 o -7 3 6 3179.10 2995.81 93.80 o -5 3 6 26.43 10.31 29.47 o -3 3 6 9723.64 9490.32 152.74 o -1 3 6 1101.74 986.65 30.94 o 1 3 6 28166.11 26084.63 215.11 o 3 3 6 3074.93 3023.31 89.87 o 5 3 6 198.64 163.05 29.96 o 7 3 6 1359.39 1297.53 71.21 o -6 4 6 82.03 57.46 42.24 o -4 4 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