#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/03/2200324.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_2200324_Fobs loop_ _publ_author_name 'Wu, Chuan-De' 'Wu, Ding-Ming' 'Lu, Can-Zhong' 'Huang, Jin-Shun' _publ_section_title ; Octaaquabis[dihydrogen 1,2,4,5-benzenetetracarboxylate(2--)]disodium(I)zinc(II) dihydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m253 _journal_page_last m255 _journal_volume 57 _journal_year 2001 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.472 _cell_angle_gamma 90.000 _cell_length_a 7.2861 _cell_length_b 20.1788 _cell_length_c 10.4527 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8119 _[local]_cod_data_source_file ob6037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 398.92 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 6369.62 7954.23 95.59 o 4 0 0 8668.50 9379.03 155.46 o 6 0 0 3945.80 3884.72 147.88 o 8 0 0 22.70 32.98 28.89 o 1 1 0 2705.22 2949.49 41.60 o 3 1 0 13676.60 14877.19 159.98 o 5 1 0 47.60 41.57 15.54 o 7 1 0 468.98 263.23 66.97 o 0 2 0 11.19 13.36 8.45 o 2 2 0 4057.37 4301.63 69.84 o 4 2 0 2632.41 2755.64 84.97 o 6 2 0 1996.85 1991.64 107.11 o 8 2 0 16.43 -63.92 63.92 o 1 3 0 1743.27 1724.48 38.94 o 3 3 0 12528.74 14039.05 155.77 o 5 3 0 69.11 77.15 23.72 o 7 3 0 470.80 400.16 71.47 o 0 4 0 2532.29 1958.75 41.13 o 2 4 0 2437.83 2836.11 62.55 o 4 4 0 94.54 172.71 32.72 o 6 4 0 16.51 -13.22 59.28 o 8 4 0 218.97 58.21 89.84 o 1 5 0 1784.50 1603.47 45.13 o 3 5 0 11990.11 13629.42 161.08 o 5 5 0 7.47 21.26 17.72 o 7 5 0 518.12 387.50 81.84 o 0 6 0 40497.50 32540.90 202.66 o 2 6 0 1797.30 2135.71 58.73 o 4 6 0 3450.91 4056.35 103.91 o 6 6 0 1136.84 1627.27 85.76 o 8 6 0 3.67 -14.85 78.36 o 1 7 0 1939.64 1744.71 52.62 o 3 7 0 12483.43 13527.33 171.58 o 5 7 0 57.09 29.03 46.20 o 7 7 0 530.10 624.14 79.93 o 0 8 0 5763.24 4506.58 83.33 o 2 8 0 1832.42 1686.28 59.63 o 4 8 0 481.21 480.65 46.39 o 6 8 0 786.00 842.01 73.56 o 8 8 0 15.48 37.89 28.35 o 1 9 0 1298.33 1167.66 49.00 o 3 9 0 6343.95 6419.34 127.00 o 5 9 0 151.45 163.18 42.94 o 7 9 0 333.94 441.64 63.40 o 0 10 0 78305.60 70350.55 395.06 o 2 10 0 5.62 7.90 38.70 o 4 10 0 2531.99 2770.07 96.46 o 6 10 0 1840.36 2226.06 109.91 o 1 11 0 1364.65 1384.70 59.10 o 3 11 0 4474.96 4696.71 116.07 o 5 11 0 12.43 23.85 48.93 o 7 11 0 337.37 397.05 69.27 o 0 12 0 7562.29 6555.79 125.93 o 2 12 0 208.37 193.89 35.72 o 4 12 0 3869.29 4075.73 123.45 o 6 12 0 1808.76 2205.41 108.93 o 1 13 0 519.72 473.76 45.98 o 3 13 0 3205.68 3152.63 105.36 o 5 13 0 296.64 373.73 54.95 o 7 13 0 194.09 244.96 51.94 o 0 14 0 14.75 9.81 41.57 o 2 14 0 2369.51 2189.62 85.61 o 4 14 0 314.37 411.53 48.95 o 6 14 0 62.84 17.99 93.50 o 1 15 0 631.97 645.88 51.45 o 3 15 0 2441.58 2391.57 102.82 o 5 15 0 18.82 21.26 24.39 o 0 16 0 3985.88 4008.67 116.77 o 2 16 0 83.02 37.62 22.49 o 4 16 0 1635.92 1528.11 94.16 o 6 16 0 775.44 733.20 91.55 o 1 17 0 239.97 236.15 47.99 o 3 17 0 5044.18 5115.40 148.61 o 5 17 0 20.68 -27.12 62.42 o 0 18 0 8425.77 7769.44 173.65 o 2 18 0 7.57 10.77 65.42 o 4 18 0 210.07 303.60 57.80 o 1 19 0 922.74 982.10 74.25 o 3 19 0 950.18 974.39 78.34 o 5 19 0 179.07 219.33 64.34 o 0 20 0 3748.58 3429.09 130.69 o 2 20 0 83.38 155.52 43.21 o 4 20 0 533.81 495.77 76.92 o 1 21 0 208.39 201.35 47.30 o 3 21 0 496.00 498.88 71.74 o 0 22 0 1501.15 1537.65 98.62 o 2 22 0 896.25 699.78 81.88 o 4 22 0 632.94 731.66 74.07 o 1 23 0 94.17 106.99 31.35 o 3 23 0 1246.80 1244.65 93.79 o 0 24 0 326.41 411.90 69.13 o 2 24 0 40.61 10.36 120.89 o -8 0 1 562.75 524.44 87.02 o -6 0 1 14.21 -21.81 48.93 o -4 0 1 14237.16 13540.19 207.23 o -2 0 1 3166.84 3335.48 67.82 o 0 0 1 47.08 47.22 8.64 o 2 0 1 29452.54 35220.32 213.68 o 4 0 1 1967.08 2109.68 75.07 o 6 0 1 2334.47 2221.29 113.06 o 8 0 1 29.50 55.06 42.25 o -7 1 1 425.03 265.26 69.42 o -5 1 1 464.72 369.85 50.75 o -3 1 1 85.23 81.93 25.77 o -1 1 1 9298.45 10304.70 78.18 o 1 1 1 2786.39 3012.17 48.46 o 3 1 1 3262.88 3603.55 80.75 o 5 1 1 1381.17 1530.79 77.09 o 7 1 1 338.31 302.30 67.77 o -8 2 1 207.16 109.88 35.85 o -6 2 1 145.46 180.49 43.89 o -4 2 1 7439.73 6852.69 144.68 o -2 2 1 12876.24 10451.92 121.32 o 0 2 1 13445.57 13520.08 129.68 o 2 2 1 26301.65 30314.31 201.64 o 4 2 1 8.81 18.40 16.76 o 6 2 1 1467.43 1625.32 94.84 o 8 2 1 1165.27 1216.06 114.26 o -7 3 1 499.90 297.48 77.06 o -5 3 1 365.74 348.21 50.19 o -3 3 1 106.06 97.89 25.22 o -1 3 1 10026.35 9707.99 89.89 o 1 3 1 2434.28 2458.58 49.69 o 3 3 1 2636.22 2813.09 74.09 o 5 3 1 1335.89 1411.25 76.54 o 7 3 1 318.91 353.56 65.04 o -8 4 1 9.45 -57.51 57.51 o -6 4 1 1334.08 993.82 95.91 o -4 4 1 40.48 16.36 33.26 o -2 4 1 54.01 51.12 17.72 o 0 4 1 125.66 113.93 14.74 o 2 4 1 651.36 709.34 36.08 o 4 4 1 9289.33 11144.17 168.73 o 6 4 1 14.50 -48.11 48.11 o 8 4 1 15.37 -68.41 68.41 o -7 5 1 692.62 342.59 99.60 o -5 5 1 533.17 493.50 54.85 o -3 5 1 35.97 13.22 34.89 o -1 5 1 11616.50 10803.06 109.97 o 1 5 1 1381.09 1291.21 41.71 o 3 5 1 3043.81 3343.02 83.62 o 5 5 1 1746.45 2050.10 89.31 o 7 5 1 203.76 253.56 68.71 o -8 6 1 45.78 9.68 112.85 o -6 6 1 407.95 469.43 63.15 o -4 6 1 81.77 84.37 13.22 o -2 6 1 152.40 117.82 25.50 o 0 6 1 263.25 264.17 18.27 o 2 6 1 551.27 858.35 42.19 o 4 6 1 72.37 76.88 19.76 o 6 6 1 162.97 207.07 46.62 o 8 6 1 1.92 25.62 68.00 o -7 7 1 441.26 427.41 69.42 o -5 7 1 339.59 378.17 51.41 o -3 7 1 165.58 158.71 29.45 o -1 7 1 7952.84 7337.59 103.82 o 1 7 1 1674.47 1612.69 52.40 o 3 7 1 2102.15 2224.08 73.88 o 5 7 1 1214.24 1368.01 77.73 o 7 7 1 292.54 443.52 66.67 o -8 8 1 310.89 225.65 41.72 o -6 8 1 17.60 -47.29 47.29 o -4 8 1 9638.16 10751.90 172.78 o -2 8 1 2450.06 2279.80 67.86 o 0 8 1 1344.36 1118.00 51.09 o 2 8 1 28705.17 29458.46 246.52 o 4 8 1 6.05 0.95 90.22 o 6 8 1 1682.09 2035.20 99.77 o 8 8 1 533.06 680.00 80.74 o -7 9 1 379.81 406.08 68.18 o -5 9 1 532.97 599.17 54.16 o -3 9 1 62.35 53.43 19.08 o -1 9 1 10912.27 10530.38 138.05 o 1 9 1 908.24 813.80 44.97 o 3 9 1 2267.04 2299.80 79.90 o 5 9 1 1117.18 1363.91 79.76 o 7 9 1 296.49 460.56 64.63 o -8 10 1 99.98 82.19 36.66 o -6 10 1 546.66 587.37 60.84 o -4 10 1 4271.01 4472.01 121.58 o -2 10 1 493.91 361.09 35.89 o 0 10 1 2486.23 2091.60 46.47 o 2 10 1 6871.40 6823.47 127.25 o 4 10 1 3712.08 3993.38 118.65 o 6 10 1 544.56 760.31 69.97 o -7 11 1 309.50 375.22 68.58 o -5 11 1 339.58 318.14 51.00 o -3 11 1 164.72 176.55 33.27 o -1 11 1 2085.46 1868.84 68.67 o 1 11 1 1150.04 1126.35 54.68 o 3 11 1 1522.98 1706.87 75.48 o 5 11 1 667.10 710.19 63.45 o 7 11 1 185.98 214.29 68.16 o -6 12 1 563.35 616.28 70.52 o -4 12 1 2982.13 3187.74 109.53 o -2 12 1 1596.09 1681.78 70.73 o 0 12 1 2283.75 2297.75 64.71 o 2 12 1 4458.47 4070.39 109.07 o 4 12 1 103.64 116.54 34.21 o 6 12 1 1057.50 1155.13 92.14 o -7 13 1 117.38 182.10 30.67 o -5 13 1 27.22 27.53 21.26 o -3 13 1 245.87 280.88 41.31 o -1 13 1 2124.41 2029.70 75.06 o 1 13 1 1078.34 1096.04 57.66 o 3 13 1 258.15 266.16 42.81 o 5 13 1 265.02 288.91 49.63 o 7 13 1 235.58 347.36 62.30 o -6 14 1 1055.81 1146.08 91.87 o -4 14 1 432.75 446.54 55.37 o -2 14 1 205.63 211.46 41.04 o 0 14 1 71.27 83.66 31.62 o 2 14 1 783.98 709.01 55.97 o 4 14 1 3597.31 3893.99 127.28 o 6 14 1 124.44 132.76 36.26 o -7 15 1 503.84 595.01 84.83 o -5 15 1 555.27 623.23 63.16 o -3 15 1 4.04 9.54 63.37 o -1 15 1 4397.86 4303.92 118.56 o 1 15 1 103.42 75.38 28.35 o 3 15 1 1643.51 1588.29 84.34 o 5 15 1 1059.72 1250.71 89.00 o -6 16 1 73.20 28.89 66.38 o -4 16 1 91.83 100.32 30.94 o -2 16 1 440.05 429.10 49.10 o 0 16 1 958.60 970.68 47.19 o 2 16 1 610.44 548.35 56.62 o 4 16 1 87.86 117.76 30.67 o 6 16 1 48.64 30.12 63.51 o -5 17 1 71.94 122.67 34.07 o -3 17 1 49.98 10.90 63.24 o -1 17 1 3589.35 3378.02 114.70 o 1 17 1 205.96 178.05 47.85 o 3 17 1 494.69 543.40 61.24 o 5 17 1 327.64 389.41 63.54 o -6 18 1 121.66 141.48 49.89 o -4 18 1 4767.02 4865.89 159.69 o -2 18 1 70.75 25.08 54.93 o 0 18 1 78.17 68.34 40.55 o 2 18 1 9107.46 8800.78 194.06 o 4 18 1 140.55 167.12 47.30 o -5 19 1 217.57 221.66 59.44 o -3 19 1 148.18 126.50 38.71 o -1 19 1 1046.46 1124.43 69.76 o 1 19 1 548.65 565.41 61.52 o 3 19 1 622.60 599.68 71.89 o 5 19 1 431.06 494.46 72.14 o -4 20 1 998.99 1143.73 92.40 o -2 20 1 1031.31 936.17 81.90 o 0 20 1 1532.80 1360.83 60.04 o 2 20 1 1482.60 1510.70 95.21 o 4 20 1 713.59 748.96 77.90 o -3 21 1 216.49 203.81 48.40 o -1 21 1 588.93 563.36 66.43 o 1 21 1 569.73 496.10 66.56 o 3 21 1 381.01 478.61 68.86 o -4 22 1 22.68 81.09 32.44 o -2 22 1 262.33 231.09 60.53 o 0 22 1 402.73 419.60 42.41 o 2 22 1 19.90 -9.40 110.39 o -3 23 1 2.23 31.21 59.69 o -1 23 1 417.06 424.09 66.14 o 1 23 1 18.33 14.45 83.41 o 3 23 1 65.50 0.00 58.47 o -2 24 1 19.05 36.80 28.07 o 0 24 1 22.19 -6.23 44.84 o -8 0 2 497.73 351.60 91.51 o -6 0 2 1121.81 888.18 89.73 o -4 0 2 73.16 71.29 19.76 o -2 0 2 159138.84 133101.84 1786.89 o 0 0 2 3454.64 3575.55 125.95 o 2 0 2 11298.93 11944.07 132.79 o 4 0 2 9546.24 10830.35 170.72 o 6 0 2 90.77 130.03 36.80 o 8 0 2 3406.46 2730.14 188.44 o -7 1 2 197.17 97.06 34.90 o -5 1 2 262.34 152.86 42.41 o -3 1 2 852.40 793.72 43.34 o -1 1 2 1340.83 1361.24 36.46 o 1 1 2 55.68 66.66 19.36 o 3 1 2 1835.49 2139.11 67.98 o 5 1 2 530.63 590.06 52.53 o 7 1 2 355.77 364.76 63.41 o -8 2 2 436.14 46.23 114.42 o -6 2 2 341.75 341.75 52.09 o -4 2 2 2099.42 1632.25 79.78 o -2 2 2 18256.99 21224.93 161.37 o 0 2 2 8427.61 8377.70 63.07 o 2 2 2 4032.62 4563.56 83.63 o 4 2 2 1096.20 1194.57 61.90 o 6 2 2 492.89 629.90 63.84 o 8 2 2 132.41 174.61 55.20 o -7 3 2 166.96 30.54 71.57 o -5 3 2 488.94 277.91 58.26 o -3 3 2 313.82 264.81 29.61 o -1 3 2 1251.74 1191.18 38.99 o 1 3 2 9.23 5.86 12.40 o 3 3 2 2154.35 2519.80 73.93 o 5 3 2 402.66 395.54 51.01 o 7 3 2 315.10 258.65 69.26 o -8 4 2 25.96 25.62 28.62 o -6 4 2 83.11 42.94 21.67 o -4 4 2 1742.03 1652.20 81.33 o -2 4 2 8877.08 10308.06 120.04 o 0 4 2 7598.03 7942.45 220.99 o 2 4 2 3761.29 4454.00 85.65 o 4 4 2 287.68 296.07 39.14 o 6 4 2 1184.63 1349.39 88.49 o 8 4 2 9.77 28.48 32.44 o -7 5 2 79.03 121.03 38.71 o -5 5 2 666.37 584.13 62.10 o -3 5 2 398.43 425.46 33.84 o -1 5 2 1258.87 1252.64 42.77 o 1 5 2 270.22 303.30 26.88 o 3 5 2 958.74 1012.68 51.93 o 5 5 2 518.24 581.42 54.98 o 7 5 2 365.89 389.44 66.41 o -8 6 2 295.39 9.68 192.78 o -6 6 2 636.35 478.77 69.45 o -4 6 2 80.91 77.15 21.67 o -2 6 2 1134.92 966.84 45.02 o 0 6 2 274.65 304.80 18.56 o 2 6 2 2395.44 2403.04 69.49 o 4 6 2 789.96 1006.87 58.84 o 6 6 2 32.34 37.62 23.03 o 8 6 2 272.07 309.88 71.30 o -7 7 2 184.67 137.82 31.90 o -5 7 2 726.20 705.64 61.56 o -3 7 2 730.68 726.54 44.52 o -1 7 2 990.38 899.17 41.04 o 1 7 2 2243.33 2136.80 62.64 o 3 7 2 886.63 997.67 54.09 o 5 7 2 624.84 700.36 61.40 o 7 7 2 421.82 486.42 76.23 o -8 8 2 112.06 -9.95 142.84 o -6 8 2 3.49 7.09 85.18 o -4 8 2 1207.45 1249.40 63.14 o -2 8 2 649.79 900.06 43.70 o 0 8 2 2422.40 2293.66 45.39 o 2 8 2 566.81 484.17 38.49 o 4 8 2 285.85 290.45 39.27 o 6 8 2 332.50 552.24 58.09 o -7 9 2 150.27 185.79 56.84 o -5 9 2 269.73 379.47 46.09 o -3 9 2 338.38 299.26 35.46 o -1 9 2 919.75 830.59 43.87 o 1 9 2 418.66 424.64 36.71 o 3 9 2 1410.46 1503.52 66.45 o 5 9 2 304.63 363.66 50.45 o 7 9 2 208.19 169.18 60.25 o -8 10 2 184.01 46.89 104.96 o -6 10 2 373.22 413.60 59.73 o -4 10 2 234.55 249.66 43.50 o -2 10 2 20359.69 21366.33 223.79 o 0 10 2 347.90 316.67 23.49 o 2 10 2 1573.71 1486.19 66.63 o 4 10 2 4493.43 4963.43 133.10 o 6 10 2 261.33 351.34 56.31 o -7 11 2 44.99 50.02 28.35 o -5 11 2 201.15 193.59 47.85 o -3 11 2 606.14 533.88 49.27 o -1 11 2 717.49 643.12 46.43 o 1 11 2 422.28 462.77 40.52 o 3 11 2 409.72 427.34 47.06 o 5 11 2 304.58 443.96 53.59 o 7 11 2 236.45 253.29 59.03 o -6 12 2 810.60 944.85 74.23 o -4 12 2 193.50 196.86 43.35 o -2 12 2 219.71 94.36 31.50 o 0 12 2 566.35 530.40 30.98 o 2 12 2 4922.38 4709.36 118.36 o 4 12 2 1573.51 1608.45 85.01 o 6 12 2 146.78 190.15 27.94 o -7 13 2 239.37 225.62 65.03 o -5 13 2 194.28 197.81 49.35 o -3 13 2 155.81 155.82 41.17 o -1 13 2 291.87 277.25 39.14 o 1 13 2 331.98 341.51 38.60 o 3 13 2 1301.26 1418.63 76.92 o 5 13 2 86.78 180.73 46.07 o -6 14 2 336.74 272.29 68.72 o -4 14 2 1320.30 1344.66 79.10 o -2 14 2 1611.32 1633.70 78.63 o 0 14 2 3411.76 3264.68 71.85 o 2 14 2 1470.54 1543.35 79.69 o 4 14 2 517.24 471.27 55.11 o 6 14 2 740.40 822.40 82.27 o -7 15 2 1.54 -21.12 87.90 o -5 15 2 210.53 298.56 48.53 o -3 15 2 171.50 133.19 41.31 o -1 15 2 545.56 479.43 53.21 o 1 15 2 226.50 237.51 44.86 o 3 15 2 52.30 -44.84 56.83 o 5 15 2 133.31 205.96 50.57 o -6 16 2 521.40 674.15 75.56 o -4 16 2 5.65 15.13 61.60 o -2 16 2 81.59 114.22 27.94 o 0 16 2 46.79 61.36 14.71 o 2 16 2 802.81 758.16 67.15 o 4 16 2 1129.51 1196.29 83.83 o 6 16 2 4.11 5.18 158.09 o -5 17 2 748.67 761.87 71.90 o -3 17 2 103.88 150.07 40.21 o -1 17 2 102.46 119.81 20.04 o 1 17 2 2813.34 2725.20 107.26 o 3 17 2 115.37 130.31 32.71 o 5 17 2 639.72 647.94 78.98 o -6 18 2 2.86 15.67 36.39 o -4 18 2 33.68 25.35 67.60 o -2 18 2 2334.54 2225.47 102.76 o 0 18 2 42.50 53.16 48.38 o 2 18 2 341.57 362.31 54.13 o 4 18 2 67.82 22.62 48.25 o -5 19 2 28.81 34.34 70.46 o -3 19 2 458.18 459.33 63.28 o -1 19 2 663.94 662.53 64.67 o 1 19 2 68.37 121.98 37.89 o 3 19 2 710.41 648.73 77.49 o 5 19 2 38.43 -5.32 222.97 o -4 20 2 82.41 97.86 28.35 o -2 20 2 509.37 532.20 67.10 o 0 20 2 257.44 264.63 37.36 o 2 20 2 342.58 362.56 64.63 o 4 20 2 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