#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216401.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_2216401_Fobs loop_ _publ_author_name 'Ling, Zhang' _publ_section_title ; Poly[tetraaqua(\m~6~-benzene-1,2,4,5-tetracarboxylato)dicopper(II)] ; _journal_coeditor_code CV2358 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3190 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.939 _cell_angle_gamma 90.000 _cell_length_a 5.2594 _cell_length_b 16.3419 _cell_length_c 8.1426 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file cv2358Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EEEE in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.08 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 216.68 298.59 9.90 o 4 0 0 7132.57 7503.59 88.63 o 6 0 0 804.98 842.44 38.79 o 1 1 0 311.93 497.66 21.32 o 2 1 0 1357.97 1621.95 66.09 o 3 1 0 1047.45 1219.88 50.08 o 4 1 0 838.80 910.90 49.63 o 5 1 0 58.60 58.13 7.46 o 6 1 0 203.38 195.46 18.65 o 0 2 0 249.47 224.16 12.13 o 1 2 0 1359.04 1783.25 104.44 o 2 2 0 14.60 16.37 1.70 o 3 2 0 154.22 181.94 11.72 o 4 2 0 365.78 396.87 12.23 o 5 2 0 1529.85 1606.56 33.49 o 6 2 0 26.65 26.21 6.58 o 1 3 0 622.87 818.98 51.71 o 2 3 0 3665.16 3844.53 346.34 o 3 3 0 8111.97 8778.26 729.44 o 4 3 0 76.88 76.92 10.56 o 5 3 0 0.42 1.74 3.14 o 6 3 0 227.74 248.08 15.68 o 0 4 0 4070.32 2236.52 83.35 o 1 4 0 2538.53 2545.14 134.06 o 2 4 0 101.87 104.45 4.50 o 3 4 0 449.22 463.62 24.50 o 4 4 0 459.36 497.94 26.82 o 5 4 0 874.26 860.74 24.83 o 6 4 0 168.17 170.06 13.03 o 1 5 0 198.04 212.20 11.60 o 2 5 0 3313.17 3241.58 179.80 o 3 5 0 378.30 365.28 12.77 o 4 5 0 390.69 431.50 15.71 o 5 5 0 8.71 6.44 6.11 o 6 5 0 435.30 379.96 27.73 o 0 6 0 7930.44 4596.74 347.61 o 1 6 0 12.63 10.57 1.19 o 2 6 0 162.25 183.72 5.80 o 3 6 0 134.38 152.42 8.69 o 4 6 0 1321.52 1427.84 86.65 o 5 6 0 83.09 80.05 13.04 o 1 7 0 10548.47 7881.94 973.72 o 2 7 0 5939.65 5488.84 386.98 o 3 7 0 1305.41 1334.62 44.07 o 4 7 0 478.21 480.17 17.54 o 5 7 0 170.73 178.99 18.32 o 0 8 0 1585.11 1188.44 57.36 o 1 8 0 855.31 627.53 31.92 o 2 8 0 83.35 78.76 6.74 o 3 8 0 31.35 37.05 3.42 o 4 8 0 372.48 388.00 16.26 o 5 8 0 854.88 879.98 26.69 o 1 9 0 1730.63 1376.55 55.27 o 2 9 0 83.75 90.37 5.95 o 3 9 0 4293.85 4293.78 388.81 o 4 9 0 24.38 25.62 5.77 o 5 9 0 70.79 70.32 9.04 o 0 10 0 138.47 146.59 9.74 o 1 10 0 5599.21 4258.98 191.47 o 2 10 0 866.63 786.44 70.08 o 3 10 0 614.44 618.44 62.43 o 4 10 0 408.88 410.33 22.20 o 5 10 0 1633.67 1777.66 74.77 o 1 11 0 30.72 25.19 2.84 o 2 11 0 2047.13 1803.07 107.99 o 3 11 0 658.22 614.91 20.37 o 4 11 0 2.76 8.96 4.37 o 5 11 0 46.45 44.72 8.11 o 0 12 0 1598.51 1526.17 26.29 o 1 12 0 114.82 100.05 5.05 o 2 12 0 8.82 10.63 2.98 o 3 12 0 35.13 26.94 5.62 o 4 12 0 215.89 181.56 12.96 o 1 13 0 337.66 343.43 15.38 o 2 13 0 3569.00 3470.23 284.64 o 3 13 0 503.94 442.98 18.55 o 4 13 0 202.82 200.84 17.41 o 0 14 0 35.57 40.91 5.78 o 1 14 0 1313.26 1336.70 62.99 o 2 14 0 115.26 104.18 17.08 o 3 14 0 132.68 123.69 10.74 o 4 14 0 60.14 42.71 8.04 o 1 15 0 90.48 114.12 6.33 o 2 15 0 46.36 43.60 7.00 o 3 15 0 693.02 675.97 65.61 o 4 15 0 49.90 45.89 8.46 o 0 16 0 334.65 353.52 24.84 o 1 16 0 1364.86 1519.16 75.63 o 2 16 0 64.22 69.59 14.94 o 3 16 0 174.05 176.95 38.87 o 1 17 0 789.57 869.71 27.89 o 2 17 0 1236.64 1353.25 134.03 o 3 17 0 352.00 354.27 38.79 o 1 18 0 30.41 34.17 6.83 o 2 18 0 60.90 73.04 9.65 o 1 19 0 16.97 31.86 10.23 o -5 0 1 802.86 799.86 33.84 o -3 0 1 2473.59 2934.03 41.43 o -1 0 1 21632.99 17136.07 95.90 o 1 0 1 5247.44 3636.82 1556.80 o 3 0 1 3523.26 4041.05 267.23 o 5 0 1 1258.97 1340.91 42.91 o -6 1 1 48.50 52.48 8.39 o -5 1 1 297.63 269.46 14.10 o -4 1 1 3172.11 3622.13 182.03 o -3 1 1 6536.10 7599.24 98.29 o -2 1 1 105.32 124.94 5.36 o -1 1 1 555.31 806.69 21.41 o 0 1 1 261.15 369.37 29.41 o 1 1 1 7627.07 5503.66 1540.43 o 2 1 1 639.58 681.04 29.74 o 3 1 1 291.40 325.46 13.13 o 4 1 1 20.92 18.78 4.20 o 5 1 1 778.36 821.13 23.86 o 6 1 1 69.37 69.70 11.64 o -6 2 1 627.12 586.35 23.27 o -5 2 1 650.10 673.92 31.69 o -4 2 1 376.43 397.19 22.28 o -3 2 1 152.91 185.15 7.99 o -2 2 1 14.93 17.14 2.64 o -1 2 1 12127.75 11451.32 271.07 o 0 2 1 9008.74 7030.06 655.89 o 1 2 1 2247.60 1964.80 362.75 o 2 2 1 558.12 620.33 38.71 o 3 2 1 3614.29 4091.24 244.77 o 4 2 1 1997.21 2176.93 81.62 o 5 2 1 113.96 127.13 9.92 o 6 2 1 23.85 22.61 8.75 o -6 3 1 86.62 91.27 10.39 o -5 3 1 193.49 190.31 17.66 o -4 3 1 4751.34 5100.63 258.15 o -3 3 1 36.46 45.54 4.04 o -2 3 1 34.19 29.23 2.30 o -1 3 1 731.39 916.94 14.87 o 0 3 1 3688.81 3108.82 411.05 o 1 3 1 422.25 367.76 45.87 o 2 3 1 9057.67 6150.73 1365.75 o 3 3 1 124.62 133.24 5.83 o 4 3 1 281.51 314.27 10.31 o 5 3 1 0.85 1.56 2.97 o 6 3 1 1192.85 1238.74 48.36 o -6 4 1 366.41 332.28 19.06 o -5 4 1 136.34 147.37 10.49 o -4 4 1 160.24 160.68 11.80 o -3 4 1 114.30 106.37 5.70 o -2 4 1 2073.70 2253.73 71.97 o -1 4 1 974.53 1067.12 18.21 o 0 4 1 3079.72 2503.17 277.45 o 1 4 1 1449.95 1507.67 124.94 o 2 4 1 1945.40 1659.47 234.13 o 3 4 1 172.02 149.01 9.08 o 4 4 1 1047.68 1156.34 35.86 o 5 4 1 867.42 932.77 42.09 o 6 4 1 10.22 13.86 8.58 o -6 5 1 20.24 16.30 5.61 o -5 5 1 128.43 123.18 9.85 o -4 5 1 349.52 368.40 21.62 o -3 5 1 2015.62 2273.43 100.56 o -2 5 1 105.79 130.30 4.47 o -1 5 1 71.06 94.90 3.46 o 0 5 1 280.21 209.26 29.80 o 1 5 1 2946.50 2844.34 353.40 o 2 5 1 113.69 93.24 6.14 o 3 5 1 53.32 54.60 5.86 o 4 5 1 378.82 399.09 11.86 o 5 5 1 405.06 399.27 25.75 o -6 6 1 90.65 85.17 15.35 o -5 6 1 1823.24 1967.72 97.80 o -4 6 1 1.01 1.75 2.50 o -3 6 1 2034.54 2266.24 95.06 o -2 6 1 172.51 217.40 5.99 o -1 6 1 10501.96 8143.51 491.75 o 0 6 1 322.71 244.66 26.11 o 1 6 1 55.64 52.80 3.34 o 2 6 1 16.17 13.53 2.10 o 3 6 1 2760.67 2788.09 148.76 o 4 6 1 20.27 19.42 3.63 o 5 6 1 706.50 750.84 35.49 o -5 7 1 340.11 363.98 17.06 o -4 7 1 1757.39 1816.52 33.88 o -3 7 1 2266.29 2447.22 71.33 o -2 7 1 1028.37 1102.83 23.66 o -1 7 1 106.25 102.04 4.07 o 0 7 1 6064.80 4339.33 245.58 o 1 7 1 3727.94 3226.14 309.11 o 2 7 1 1134.82 1085.16 92.87 o 3 7 1 1353.36 1333.45 97.95 o 4 7 1 0.72 3.02 2.42 o 5 7 1 537.39 572.91 31.69 o -5 8 1 7.29 6.13 3.60 o -4 8 1 276.16 297.71 14.41 o -3 8 1 290.46 301.02 10.35 o -2 8 1 4822.78 4652.39 160.85 o -1 8 1 3215.12 2850.78 69.30 o 0 8 1 3155.52 2371.86 76.98 o 1 8 1 38.70 41.72 2.41 o 2 8 1 1113.97 1130.81 114.50 o 3 8 1 1158.13 1148.17 103.75 o 4 8 1 1328.67 1375.41 50.89 o 5 8 1 8.02 9.90 6.93 o -5 9 1 70.45 59.25 12.87 o -4 9 1 725.61 768.47 23.46 o -3 9 1 519.12 544.39 20.08 o -2 9 1 2451.99 2415.93 53.08 o -1 9 1 1025.70 877.17 12.55 o 0 9 1 1356.76 997.91 20.89 o 1 9 1 10.28 13.99 1.97 o 2 9 1 6335.53 6325.84 709.80 o 3 9 1 12.38 10.85 2.87 o 4 9 1 482.41 471.19 18.49 o 5 9 1 25.95 31.50 8.01 o -5 10 1 62.54 60.49 9.04 o -4 10 1 36.93 35.52 7.59 o -3 10 1 996.88 1006.03 60.27 o -2 10 1 4162.72 3739.48 122.00 o -1 10 1 294.91 252.94 7.20 o 0 10 1 1129.41 926.69 18.25 o 1 10 1 11.12 16.35 2.25 o 2 10 1 830.08 876.22 82.00 o 3 10 1 675.37 559.16 23.03 o 4 10 1 2170.22 2011.27 76.59 o 5 10 1 8.14 12.05 5.11 o -5 11 1 46.35 48.34 8.52 o -4 11 1 1166.43 1134.15 67.67 o -3 11 1 2120.17 2125.92 116.25 o -2 11 1 208.26 197.36 8.37 o -1 11 1 52.84 49.95 3.77 o 0 11 1 1124.84 1000.59 17.21 o 1 11 1 2056.53 1801.79 71.20 o 2 11 1 1040.57 890.61 22.81 o 3 11 1 556.47 505.02 22.94 o 4 11 1 608.12 590.78 41.68 o 5 11 1 85.95 96.27 10.99 o -5 12 1 581.24 608.01 25.75 o -4 12 1 0.08 -0.59 2.89 o -3 12 1 2.18 -0.01 2.00 o -2 12 1 57.85 55.21 5.17 o -1 12 1 2767.20 2298.23 95.63 o 0 12 1 107.05 92.05 5.77 o 1 12 1 64.88 65.01 5.10 o 2 12 1 40.85 35.60 5.89 o 3 12 1 177.40 151.38 10.91 o 4 12 1 10.58 13.18 5.08 o -4 13 1 358.83 345.04 21.46 o -3 13 1 1211.90 1200.74 67.57 o -2 13 1 36.65 35.86 3.86 o -1 13 1 574.34 502.34 12.10 o 0 13 1 456.81 451.63 13.72 o 1 13 1 2492.49 2432.42 125.62 o 2 13 1 333.83 309.34 30.45 o 3 13 1 3.20 3.74 3.52 o 4 13 1 57.84 46.54 8.04 o -4 14 1 0.52 -1.16 2.92 o -3 14 1 0.71 0.19 3.03 o -2 14 1 512.52 463.88 26.20 o -1 14 1 128.20 118.70 6.72 o 0 14 1 662.47 680.07 14.72 o 1 14 1 75.56 82.99 6.29 o 2 14 1 2.16 4.74 3.31 o 3 14 1 140.38 133.31 11.64 o 4 14 1 787.62 715.64 26.32 o -4 15 1 672.76 619.76 50.59 o -3 15 1 12.80 18.73 5.60 o -2 15 1 1306.67 1259.31 79.57 o -1 15 1 169.63 158.28 8.31 o 0 15 1 805.46 959.75 23.43 o 1 15 1 1.15 -0.32 2.79 o 2 15 1 2159.91 2073.89 227.45 o 3 15 1 46.00 46.70 12.46 o -3 16 1 46.30 51.07 11.31 o -2 16 1 1692.14 1659.28 144.51 o -1 16 1 755.77 754.70 20.82 o 0 16 1 441.48 542.18 15.81 o 1 16 1 88.79 115.17 9.89 o 2 16 1 266.00 269.20 17.41 o 3 16 1 597.59 615.32 90.20 o -3 17 1 1032.80 1012.32 114.30 o -2 17 1 83.73 96.09 10.03 o -1 17 1 177.18 205.06 10.36 o 0 17 1 279.65 324.01 13.26 o 1 17 1 1147.33 1337.51 42.01 o 2 17 1 170.65 208.02 21.13 o -2 18 1 1.90 -0.83 3.96 o -1 18 1 996.77 1246.01 46.22 o 0 18 1 25.24 33.20 5.44 o 1 18 1 3.89 4.87 4.20 o 2 18 1 30.61 39.73 7.93 o -1 19 1 10.58 18.16 7.92 o 0 19 1 72.05 119.39 11.19 o 1 19 1 1149.21 1493.26 102.58 o -6 0 2 255.71 220.84 20.96 o -4 0 2 852.87 947.25 29.05 o -2 0 2 9205.50 9607.72 72.79 o 0 0 2 434.02 462.86 33.55 o 2 0 2 9364.90 6616.49 1496.31 o 4 0 2 825.18 883.54 30.21 o -6 1 2 185.05 162.77 13.12 o -5 1 2 933.79 994.38 74.52 o -4 1 2 4617.89 5245.79 120.00 o -3 1 2 426.44 517.91 13.65 o -2 1 2 2683.14 3233.34 57.77 o -1 1 2 11.48 13.88 2.57 o 0 1 2 2578.41 2822.33 240.81 o 1 1 2 19468.46 11749.92 929.45 o 2 1 2 228.48 210.03 7.24 o 3 1 2 47.65 49.78 3.74 o 4 1 2 654.45 723.25 19.36 o 5 1 2 1155.40 1253.91 29.24 o -6 2 2 200.37 182.68 13.53 o -5 2 2 47.47 50.11 7.43 o -4 2 2 96.35 108.24 8.14 o -3 2 2 1831.30 2124.89 27.51 o -2 2 2 9471.65 9806.24 206.98 o -1 2 2 495.41 617.28 16.74 o 0 2 2 17.82 18.41 1.16 o 1 2 2 1928.01 1907.56 173.21 o 2 2 2 7096.75 5873.38 742.65 o 3 2 2 393.89 437.86 9.98 o 4 2 2 73.01 75.77 6.87 o 5 2 2 20.47 22.28 8.25 o -6 3 2 188.08 185.33 13.65 o -5 3 2 1249.91 1337.00 147.81 o -4 3 2 0.26 0.26 1.66 o -3 3 2 623.52 685.85 27.90 o -2 3 2 676.04 774.56 23.41 o -1 3 2 4910.14 5195.22 88.17 o 0 3 2 406.61 458.26 31.51 o 1 3 2 5132.48 4731.16 450.54 o 2 3 2 109.07 105.52 8.72 o 3 3 2 1002.53 1102.17 49.12 o 4 3 2 33.94 30.54 4.13 o 5 3 2 770.01 852.51 35.82 o -6 4 2 49.32 52.98 12.54 o -5 4 2 366.55 370.87 28.14 o -4 4 2 310.90 320.79 12.62 o -3 4 2 759.76 802.69 34.71 o -2 4 2 4882.47 5400.86 47.25 o -1 4 2 10285.85 9272.53 305.71 o 0 4 2 789.67 793.94 48.35 o 1 4 2 306.67 315.10 31.64 o 2 4 2 1878.11 1723.74 177.08 o 3 4 2 3885.71 3915.94 183.87 o 4 4 2 301.24 327.61 14.35 o 5 4 2 1.33 2.81 3.24 o -6 5 2 304.32 282.25 24.59 o -5 5 2 975.32 1011.64 74.28 o -4 5 2 2003.12 2088.97 85.42 o -3 5 2 157.30 152.63 5.94 o -2 5 2 145.16 182.52 5.71 o -1 5 2 446.36 485.72 14.38 o 0 5 2 2030.39 1766.41 150.68 o 1 5 2 161.66 194.43 28.30 o 2 5 2 768.15 690.51 77.94 o 3 5 2 246.73 237.78 13.96 o 4 5 2 326.44 352.45 12.46 o 5 5 2 238.69 239.56 14.18 o -6 6 2 531.40 516.95 32.85 o -5 6 2 116.31 109.79 13.78 o -4 6 2 591.99 612.44 19.61 o -3 6 2 380.62 416.91 24.23 o -2 6 2 3384.03 3534.09 42.74 o -1 6 2 875.90 966.23 20.42 o 0 6 2 1258.28 1141.16 115.03 o 1 6 2 163.40 160.62 18.93 o 2 6 2 5312.95 4465.61 634.22 o 3 6 2 289.86 254.61 17.76 o 4 6 2 1065.00 1172.37 44.94 o 5 6 2 47.38 65.37 8.52 o -5 7 2 279.37 282.01 15.40 o -4 7 2 1537.49 1592.87 32.15 o -3 7 2 1.32 0.94 1.53 o -2 7 2 743.31 762.07 16.08 o -1 7 2 2234.35 2219.44 78.40 o 0 7 2 4163.55 3134.33 256.51 o 1 7 2 2200.99 2406.74 183.54 o 2 7 2 10.42 6.92 2.20 o 3 7 2 779.66 795.29 87.82 o 4 7 2 1123.40 1177.59 41.65 o 5 7 2 515.22 575.76 22.04 o -5 8 2 79.13 84.98 12.30 o -4 8 2 1.87 1.98 4.13 o -3 8 2 3610.51 3713.07 104.87 o -2 8 2 2624.46 2773.46 43.06 o -1 8 2 1785.22 1706.52 50.01 o 0 8 2 232.13 201.03 16.46 o 1 8 2 1682.22 1685.95 142.87 o 2 8 2 102.47 86.32 10.97 o 3 8 2 1780.41 1675.62 207.62 o 4 8 2 143.86 138.94 9.29 o 5 8 2 9.20 15.35 7.26 o -5 9 2 1873.47 1866.29 40.26 o -4 9 2 127.24 125.47 8.99 o -3 9 2 1779.26 1907.73 42.10 o -2 9 2 144.60 153.60 6.10 o -1 9 2 5973.36 5056.61 206.78 o 0 9 2 336.51 311.52 25.63 o 1 9 2 4670.96 4554.09 322.15 o 2 9 2 259.27 250.12 31.14 o 3 9 2 907.09 861.29 98.98 o 4 9 2 114.43 118.33 9.74 o 5 9 2 709.02 712.55 37.30 o -5 10 2 85.42 66.49 11.88 o -4 10 2 24.03 24.56 4.79 o -3 10 2 1138.19 1186.41 18.37 o -2 10 2 805.01 819.16 14.04 o -1 10 2 1402.22 1284.36 58.20 o 0 10 2 53.56 44.01 6.03 o 1 10 2 2080.90 1880.77 158.45 o 2 10 2 442.48 418.72 48.43 o 3 10 2 1615.29 1573.36 201.53 o 4 10 2 189.59 169.48 11.95 o 5 10 2 138.50 127.92 17.66 o -5 11 2 271.18 253.89 15.93 o -4 11 2 819.43 853.74 20.90 o -3 11 2 3.47 3.16 2.33 o -2 11 2 16.11 18.48 3.02 o -1 11 2 9.88 8.80 2.16 o 0 11 2 3418.79 3009.78 132.27 o 1 11 2 682.35 612.25 36.97 o 2 11 2 492.28 462.83 55.64 o 3 11 2 208.59 192.34 31.11 o 4 11 2 922.64 840.14 27.15 o -4 12 2 658.10 668.53 26.66 o -3 12 2 152.82 151.86 8.54 o -2 12 2 1996.63 1950.81 23.18 o -1 12 2 355.79 311.80 21.16 o 0 12 2 138.29 119.96 8.59 o 1 12 2 321.73 267.41 26.66 o 2 12 2 173.12 169.66 27.89 o 3 12 2 134.93 110.13 9.80 o 4 12 2 988.20 851.79 35.98 o -4 13 2 737.16 713.02 36.76 o -3 13 2 1.89 1.19 2.28 o -2 13 2 42.52 37.15 4.08 o -1 13 2 30.40 29.44 3.53 o 0 13 2 2501.06 2407.82 89.79 o 1 13 2 347.04 318.34 16.18 o 2 13 2 504.45 433.03 58.18 o 3 13 2 41.57 41.74 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