#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230548.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_2230548_Fobs loop_ _publ_author_name 'Zhang, Hui-Feng' 'Li, Yan' 'Zhao, Wen-Xiu' 'Zhao, Liang-Zhong' 'Zhang, Duo' _publ_section_title ; Poly[diaqua(\m~4~-benzene-1,2,4,5-tetracarboxylato)[\m~2~-1,4-bis(3-pyridylmethyl)piperazine]dizinc(II)] ; _journal_coeditor_code ZK2007 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m784 _journal_page_last m785 _journal_volume 67 _journal_year 2011 _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 120.673 _cell_angle_gamma 90.000 _cell_length_a 9.5630 _cell_length_b 9.8747 _cell_length_c 16.1808 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.7404 _[local]_cod_data_source_file zk2007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H01 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.51 _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 1 0 0 3230.82 3147.45 39.99 o 2 0 0 719.48 767.23 17.96 o 3 0 0 8110.27 7881.17 165.55 o 4 0 0 16194.27 15822.63 241.05 o 5 0 0 2256.69 2353.27 50.20 o 6 0 0 2377.34 2457.84 54.63 o 7 0 0 5888.04 5764.76 107.61 o 8 0 0 335.00 397.25 30.26 o 9 0 0 17.40 13.87 7.85 o 10 0 0 814.69 771.74 40.40 o 1 1 0 14774.73 14121.66 144.62 o 2 1 0 9308.66 8950.88 96.48 o 3 1 0 2896.62 2812.19 31.06 o 4 1 0 2607.37 2807.93 32.72 o 5 1 0 4892.05 4796.05 53.01 o 6 1 0 2157.07 2166.12 35.48 o 7 1 0 36.44 46.91 6.57 o 8 1 0 753.76 723.28 20.65 o 9 1 0 553.81 550.68 32.49 o 10 1 0 251.72 198.49 15.05 o 0 2 0 7718.17 7943.63 128.10 o 1 2 0 20.81 20.77 1.68 o 2 2 0 694.57 735.83 11.31 o 3 2 0 3269.97 3465.38 37.19 o 4 2 0 533.04 456.92 24.54 o 5 2 0 97.85 109.27 4.72 o 6 2 0 470.58 478.85 20.10 o 7 2 0 414.10 380.32 15.68 o 8 2 0 869.52 782.57 24.30 o 9 2 0 8.21 -0.24 5.34 o 10 2 0 1.28 -0.15 6.23 o 1 3 0 195.16 225.37 6.82 o 2 3 0 2048.14 2340.25 25.75 o 3 3 0 423.67 422.77 44.59 o 4 3 0 15.95 11.28 2.83 o 5 3 0 273.59 266.10 7.52 o 6 3 0 281.91 265.63 15.85 o 7 3 0 72.34 77.78 8.41 o 8 3 0 46.53 29.54 6.78 o 9 3 0 123.16 117.74 16.17 o 10 3 0 12.45 -1.50 9.52 o 0 4 0 407.16 369.79 14.26 o 1 4 0 1653.89 1724.76 27.20 o 2 4 0 60.78 51.66 4.38 o 3 4 0 1869.03 1992.01 24.21 o 4 4 0 2088.83 2003.49 25.44 o 5 4 0 44.71 45.48 4.05 o 6 4 0 5.47 3.90 4.08 o 7 4 0 673.01 673.67 44.41 o 8 4 0 748.85 724.34 31.03 o 9 4 0 7.23 -4.29 8.56 o 10 4 0 283.75 266.32 39.75 o 1 5 0 3311.78 3108.76 46.39 o 2 5 0 2758.29 2790.73 42.55 o 3 5 0 1153.41 1210.35 21.01 o 4 5 0 260.84 263.45 9.29 o 5 5 0 6757.65 6708.20 81.07 o 6 5 0 1008.71 1019.70 76.77 o 7 5 0 2.80 5.88 6.67 o 8 5 0 472.75 505.22 26.37 o 9 5 0 1163.01 1162.29 43.43 o 0 6 0 3746.53 3804.45 62.45 o 1 6 0 1308.23 1227.51 23.17 o 2 6 0 1597.55 1654.04 34.51 o 3 6 0 1221.21 1163.06 21.44 o 4 6 0 1942.94 1949.90 31.28 o 5 6 0 801.58 822.09 24.69 o 6 6 0 1618.68 1614.14 88.86 o 7 6 0 1347.31 1362.17 47.68 o 8 6 0 371.24 329.73 22.06 o 9 6 0 0.45 -3.38 9.11 o 1 7 0 2187.52 2073.74 47.91 o 2 7 0 1051.91 1043.39 30.20 o 3 7 0 825.37 820.77 20.70 o 4 7 0 3.91 -1.96 3.17 o 5 7 0 125.58 135.02 9.00 o 6 7 0 279.52 268.17 17.78 o 7 7 0 27.66 32.07 9.52 o 8 7 0 23.22 3.40 8.12 o 9 7 0 48.92 61.38 18.22 o 0 8 0 82.66 77.04 14.55 o 1 8 0 41.34 36.70 8.01 o 2 8 0 581.66 592.60 23.98 o 3 8 0 501.15 440.17 20.72 o 4 8 0 4.12 4.07 3.90 o 5 8 0 311.79 313.63 13.87 o 6 8 0 96.73 86.44 11.95 o 7 8 0 89.58 79.84 13.42 o 8 8 0 3.29 4.82 9.65 o 1 9 0 253.27 260.31 31.94 o 2 9 0 418.41 429.79 25.74 o 3 9 0 341.00 351.61 20.40 o 4 9 0 47.29 51.45 7.97 o 5 9 0 127.06 117.76 11.30 o 6 9 0 313.89 311.26 31.92 o 7 9 0 0.05 7.07 14.64 o 8 9 0 31.41 43.92 16.07 o 0 10 0 1498.53 1482.49 64.37 o 1 10 0 447.25 382.39 34.76 o 2 10 0 12.69 4.36 6.73 o 3 10 0 358.70 358.65 22.16 o 4 10 0 933.48 952.71 29.00 o 5 10 0 7.83 5.45 6.43 o 6 10 0 87.92 80.94 21.62 o 1 11 0 406.86 417.88 53.70 o 2 11 0 520.27 505.07 27.13 o 3 11 0 91.15 94.19 14.28 o 4 11 0 31.92 34.60 8.44 o 5 11 0 550.42 560.93 23.73 o 0 12 0 53.51 46.24 17.59 o 1 12 0 1.04 6.69 8.06 o 2 12 0 8.80 8.21 8.99 o 3 12 0 2.98 -6.88 16.07 o 4 12 0 292.75 308.60 19.27 o -11 1 1 134.68 118.27 21.22 o -10 1 1 185.40 203.56 14.67 o -9 1 1 512.71 455.01 26.77 o -8 1 1 197.21 237.50 12.00 o -7 1 1 531.09 528.83 16.03 o -6 1 1 4652.96 4701.89 62.02 o -5 1 1 910.57 818.43 11.60 o -4 1 1 6580.15 6863.37 62.58 o -3 1 1 253.88 271.70 5.66 o -2 1 1 1082.77 1068.51 12.82 o -1 1 1 1059.70 989.95 42.58 o 0 1 1 348.13 398.41 6.56 o 1 1 1 101.45 85.05 3.37 o 2 1 1 418.57 372.50 7.42 o 3 1 1 719.38 923.43 13.78 o 4 1 1 818.17 968.66 15.62 o 5 1 1 246.73 222.82 9.49 o 6 1 1 498.70 493.42 15.10 o 7 1 1 191.69 204.96 11.12 o 8 1 1 703.06 670.54 22.73 o 9 1 1 477.83 455.81 27.59 o 10 1 1 119.23 141.90 18.76 o -10 2 1 755.93 711.32 32.25 o -9 2 1 87.56 76.40 9.90 o -8 2 1 390.10 369.24 19.56 o -7 2 1 3136.68 3003.42 51.56 o -6 2 1 798.41 709.98 19.16 o -5 2 1 3.42 1.07 1.78 o -4 2 1 5185.23 5135.95 59.02 o -3 2 1 9880.59 9608.09 91.49 o -2 2 1 835.93 803.91 11.65 o -1 2 1 10807.35 10922.44 113.41 o 0 2 1 1832.60 1649.90 19.30 o 1 2 1 21961.34 21112.48 212.19 o 2 2 1 3341.46 3264.69 50.87 o 3 2 1 5911.51 5981.90 103.98 o 4 2 1 4288.65 4087.55 49.59 o 5 2 1 3748.10 3694.13 41.80 o 6 2 1 538.20 513.84 17.23 o 7 2 1 1655.13 1691.36 36.44 o 8 2 1 1229.70 1189.31 31.42 o 9 2 1 70.46 68.86 10.38 o 10 2 1 210.84 248.52 22.32 o -10 3 1 145.12 151.69 18.72 o -9 3 1 2250.05 2190.69 60.70 o -8 3 1 1775.01 1702.86 37.05 o -7 3 1 183.02 176.27 13.03 o -6 3 1 1051.37 1070.22 31.58 o -5 3 1 3689.26 3648.68 40.68 o -4 3 1 2269.59 2349.41 27.60 o -3 3 1 152.90 133.07 4.31 o -2 3 1 12259.37 11982.56 124.37 o -1 3 1 7042.17 6961.97 97.96 o 0 3 1 2416.00 2390.20 27.64 o 1 3 1 180.17 139.56 9.49 o 2 3 1 21503.81 21016.10 194.43 o 3 3 1 4648.14 4647.14 56.53 o 4 3 1 167.45 175.12 5.92 o 5 3 1 2906.33 2869.57 39.23 o 6 3 1 3313.97 3291.64 57.25 o 7 3 1 2330.76 2258.32 43.84 o 8 3 1 356.58 353.01 23.07 o 9 3 1 1746.39 1683.86 53.47 o -10 4 1 511.95 513.94 30.92 o -9 4 1 33.40 17.71 10.19 o -8 4 1 101.53 105.77 14.29 o -7 4 1 971.45 947.21 31.98 o -6 4 1 1136.80 1147.05 25.07 o -5 4 1 4.19 4.05 2.85 o -4 4 1 582.55 540.10 10.33 o -3 4 1 3141.89 3226.97 35.18 o -2 4 1 383.75 376.26 10.71 o -1 4 1 481.53 595.41 13.40 o 0 4 1 226.82 200.54 4.84 o 1 4 1 6381.77 6550.87 71.05 o 2 4 1 254.51 266.24 6.14 o 3 4 1 579.16 539.68 10.29 o 4 4 1 4127.87 3976.11 202.84 o 5 4 1 768.81 779.78 14.57 o 6 4 1 601.03 559.18 23.40 o 7 4 1 1748.82 1625.15 46.58 o 8 4 1 542.38 520.68 28.11 o 9 4 1 55.82 52.00 20.14 o -9 5 1 7.06 12.18 9.05 o -8 5 1 5.08 1.06 6.71 o -7 5 1 43.66 35.86 8.96 o -6 5 1 31.63 32.51 7.81 o -5 5 1 6.16 7.51 3.16 o -4 5 1 0.42 3.33 2.50 o -3 5 1 210.48 251.91 9.48 o -2 5 1 497.12 619.06 14.67 o -1 5 1 1397.41 1485.87 25.01 o 0 5 1 481.58 502.89 8.97 o 1 5 1 158.62 162.42 8.53 o 2 5 1 210.55 207.07 8.62 o 3 5 1 1414.90 1544.98 25.05 o 4 5 1 1215.49 1199.31 22.05 o 5 5 1 4.40 2.39 3.31 o 6 5 1 890.76 877.00 30.28 o 7 5 1 40.21 23.37 8.45 o 8 5 1 4.35 0.34 8.25 o 9 5 1 46.21 28.57 11.83 o -9 6 1 189.14 240.12 21.55 o -8 6 1 27.67 24.67 9.19 o -7 6 1 15.54 6.34 7.22 o -6 6 1 793.81 771.61 27.69 o -5 6 1 25.57 33.74 5.79 o -4 6 1 182.25 186.60 11.06 o -3 6 1 798.86 769.95 18.70 o -2 6 1 259.81 286.96 10.32 o -1 6 1 268.17 232.96 8.57 o 0 6 1 816.95 777.94 12.51 o 1 6 1 585.95 557.76 14.51 o 2 6 1 46.89 47.73 5.31 o 3 6 1 1859.01 1885.09 30.01 o 4 6 1 1050.54 1080.93 21.63 o 5 6 1 72.73 75.75 7.58 o 6 6 1 71.84 62.31 10.62 o 7 6 1 90.07 59.40 13.39 o 8 6 1 142.45 151.55 19.63 o 9 6 1 0.13 -9.60 9.60 o -9 7 1 292.27 341.84 24.64 o -8 7 1 1027.43 1104.79 39.90 o -7 7 1 71.50 63.26 11.82 o -6 7 1 5.34 10.13 7.79 o -5 7 1 1178.04 1278.53 25.41 o -4 7 1 1175.73 1181.58 23.82 o -3 7 1 27.52 26.40 4.93 o -2 7 1 2409.03 2322.82 42.19 o -1 7 1 3466.74 3435.01 88.68 o 0 7 1 673.93 716.51 24.80 o 1 7 1 1602.08 1506.22 51.15 o 2 7 1 4667.53 4667.34 68.42 o 3 7 1 750.29 761.07 17.85 o 4 7 1 260.75 265.52 11.07 o 5 7 1 9.46 16.84 4.95 o 6 7 1 3624.56 3467.39 75.25 o 7 7 1 195.73 174.42 16.95 o 8 7 1 102.34 75.37 14.64 o -8 8 1 399.22 408.76 28.99 o -7 8 1 1163.43 1113.96 72.57 o -6 8 1 988.48 988.43 34.01 o -5 8 1 0.21 3.69 3.96 o -4 8 1 1207.81 1263.78 28.14 o -3 8 1 4276.06 4176.51 83.43 o -2 8 1 472.95 527.65 22.66 o -1 8 1 224.36 227.01 20.14 o 0 8 1 2869.39 2780.17 61.92 o 1 8 1 641.36 591.13 23.93 o 2 8 1 34.12 29.42 11.93 o 3 8 1 1501.65 1529.61 34.27 o 4 8 1 689.27 744.40 19.21 o 5 8 1 9.64 11.45 5.09 o 6 8 1 574.89 538.20 25.61 o 7 8 1 866.41 884.36 35.11 o 8 8 1 322.68 347.13 53.68 o -8 9 1 59.83 37.47 14.19 o -7 9 1 20.49 33.08 16.43 o -6 9 1 708.33 746.44 46.24 o -5 9 1 414.04 451.35 18.87 o -4 9 1 310.97 295.59 15.37 o -3 9 1 70.30 43.95 9.42 o -2 9 1 2610.66 2619.74 62.02 o -1 9 1 19.36 24.51 7.73 o 0 9 1 6.69 7.10 8.28 o 1 9 1 652.22 648.29 26.84 o 2 9 1 919.62 894.75 32.16 o 3 9 1 279.28 242.70 14.08 o 4 9 1 140.15 134.47 11.51 o 5 9 1 651.07 688.45 23.87 o 6 9 1 5.81 14.10 13.79 o 7 9 1 1.17 -2.15 13.92 o -7 10 1 11.16 6.13 14.95 o -6 10 1 73.84 92.71 20.68 o -5 10 1 0.55 2.86 6.98 o -4 10 1 0.39 -3.78 5.05 o -3 10 1 3.23 6.09 7.03 o -2 10 1 197.22 191.87 16.93 o -1 10 1 58.52 53.17 10.87 o 0 10 1 146.29 110.82 13.92 o 1 10 1 153.11 165.76 16.12 o 2 10 1 55.55 40.50 15.65 o 3 10 1 5.10 7.49 5.82 o 4 10 1 38.24 33.04 7.71 o 5 10 1 203.39 203.01 15.16 o 6 10 1 1.98 6.36 13.47 o -6 11 1 230.15 208.21 29.46 o -5 11 1 10.26 10.77 8.54 o -4 11 1 17.87 4.45 6.32 o -3 11 1 44.43 52.89 16.81 o -2 11 1 238.09 182.02 17.84 o -1 11 1 15.14 33.83 10.01 o 0 11 1 83.98 70.76 12.60 o 1 11 1 118.64 123.64 15.78 o 2 11 1 49.75 50.84 11.41 o 3 11 1 106.27 80.20 10.99 o 4 11 1 34.22 32.21 8.49 o 5 11 1 58.23 51.23 12.75 o -5 12 1 10.18 13.53 9.93 o -4 12 1 133.29 124.53 13.77 o -3 12 1 504.43 463.12 28.45 o -2 12 1 44.43 51.80 12.80 o -1 12 1 138.95 158.24 27.20 o 0 12 1 23.31 23.67 10.49 o 1 12 1 735.22 763.44 35.17 o 2 12 1 0.33 -5.13 7.81 o 3 12 1 204.87 218.53 16.40 o 4 12 1 133.74 171.36 15.61 o -11 0 2 147.31 143.29 21.47 o -10 0 2 976.80 984.99 37.57 o -9 0 2 1627.35 1489.77 44.79 o -8 0 2 1.33 -3.40 5.52 o -7 0 2 652.53 662.19 32.25 o -6 0 2 5560.77 5399.00 96.81 o -5 0 2 1141.21 1057.16 28.32 o -4 0 2 186.65 354.51 33.87 o -3 0 2 1036.28 836.03 34.18 o -2 0 2 28189.33 24914.92 424.34 o -1 0 2 1157.35 1113.26 27.13 o 0 0 2 3829.78 3667.60 150.30 o 1 0 2 36.32 31.88 2.61 o 2 0 2 206.60 166.38 6.23 o 3 0 2 436.30 388.51 14.48 o 4 0 2 8953.95 8691.79 141.70 o 5 0 2 2796.16 2748.15 58.30 o 6 0 2 225.11 223.55 26.84 o 7 0 2 31.48 40.08 9.66 o 8 0 2 2328.14 2289.62 59.26 o 9 0 2 1008.45 1074.44 52.74 o 10 0 2 1.60 22.70 12.49 o -11 1 2 101.29 94.93 11.83 o -10 1 2 0.77 -0.61 5.10 o -9 1 2 354.30 347.32 14.96 o -8 1 2 2344.12 2260.77 39.08 o -7 1 2 449.44 447.31 22.02 o -6 1 2 61.76 61.04 5.85 o -5 1 2 10710.12 10781.74 120.31 o -4 1 2 8102.96 7950.70 71.17 o -3 1 2 1321.74 1368.10 14.77 o -2 1 2 5005.76 4945.21 48.52 o -1 1 2 5803.60 471.48 2908.91 o 0 1 2 4265.51 4021.99 112.65 o 1 1 2 433.63 469.55 8.12 o 2 1 2 840.39 816.43 13.27 o 3 1 2 5705.60 5601.21 64.26 o 4 1 2 1.74 0.70 2.14 o 5 1 2 461.88 431.89 13.40 o 6 1 2 1220.79 1200.34 28.20 o 7 1 2 110.51 104.57 16.30 o 8 1 2 3.82 -4.43 5.38 o 9 1 2 373.48 373.76 19.43 o 10 1 2 737.85 699.78 31.27 o -11 2 2 21.80 18.04 13.43 o -10 2 2 300.82 292.67 16.99 o -9 2 2 30.59 24.07 9.22 o -8 2 2 1.85 4.67 4.81 o -7 2 2 607.33 538.80 17.39 o -6 2 2 2378.69 2382.61 37.95 o -5 2 2 292.06 313.28 6.61 o -4 2 2 3883.71 4197.81 48.81 o -3 2 2 4784.00 4987.49 49.49 o -2 2 2 3854.98 3787.82 50.14 o -1 2 2 321.57 309.56 5.63 o 0 2 2 19459.27 18937.48 394.07 o 1 2 2 3255.37 3310.94 37.55 o 2 2 2 428.10 384.27 10.03 o 3 2 2 392.72 389.32 11.91 o 4 2 2 819.41 871.51 20.84 o 5 2 2 9.61 9.30 3.26 o 6 2 2 4.31 5.48 4.35 o 7 2 2 192.78 178.42 12.36 o 8 2 2 121.69 102.97 10.97 o 9 2 2 2.06 -6.75 9.90 o -10 3 2 34.66 22.18 10.26 o -9 3 2 254.03 243.61 20.01 o -8 3 2 13.95 16.60 5.92 o -7 3 2 4.13 7.34 4.33 o -6 3 2 166.59 165.06 9.08 o -5 3 2 1836.96 1870.84 23.59 o -4 3 2 213.46 178.13 5.32 o -3 3 2 5.94 9.83 2.30 o -2 3 2 2102.60 2410.28 28.49 o -1 3 2 620.13 597.57 9.87 o 0 3 2 1891.89 1929.17 23.42 o 1 3 2 1099.33 1220.78 15.27 o 2 3 2 2.44 6.25 1.72 o 3 3 2 1175.64 1179.13 47.49 o 4 3 2 27.81 35.73 3.45 o 5 3 2 541.90 513.38 19.04 o 6 3 2 9.10 8.01 4.63 o 7 3 2 10.24 2.45 5.04 o 8 3 2 78.80 77.97 21.26 o 9 3 2 103.91 113.84 17.17 o -10 4 2 817.38 795.23 42.60 o -9 4 2 489.21 435.92 26.03 o -8 4 2 193.47 198.90 16.45 o -7 4 2 368.19 391.78 19.72 o -6 4 2 1466.36 1471.11 32.72 o -5 4 2 26.23 27.64 3.19 o -4 4 2 767.61 725.12 12.10 o -3 4 2 2840.34 2701.53 32.94 o -2 4 2 1356.67 1265.94 22.05 o -1 4 2 21.12 17.50 1.78 o 0 4 2 8974.17 8902.92 94.24 o 1 4 2 8510.77 8659.96 92.64 o 2 4 2 119.45 93.08 3.97 o 3 4 2 220.07 226.04 10.94 o 4 4 2 4600.17 4625.70 56.66 o 5 4 2 1963.07 1971.95 27.32 o 6 4 2 27.89 23.17 8.10 o 7 4 2 985.14 920.30 71.22 o 8 4 2 924.76 1035.20 40.06 o 9 4 2 195.95 200.81 21.30 o -10 5 2 0.17 -7.62 7.62 o -9 5 2 515.35 518.90 34.05 o -8 5 2 1216.94 1274.44 41.10 o -7 5 2 977.61 970.65 32.56 o -6 5 2 1052.68 1030.47 49.42 o -5 5 2 2810.68 2767.37 39.24 o -4 5 2 815.30 786.50 16.20 o -3 5 2 106.73 123.35 6.88 o -2 5 2 3621.53 3488.55 50.10 o -1 5 2 13231.99 13310.80 139.26 o 0 5 2 2897.11 2940.50 35.43 o 1 5 2 1085.97 1034.22 15.77 o 2 5 2 2063.48 1937.03 24.09 o 3 5 2 6069.16 6115.85 73.72 o 4 5 2 715.14 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