#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224798.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_2224798_Fobs loop_ _publ_author_name 'Fan, Zhen-Zhong' 'Wang, Guo-Ping' 'Li, Yu-Sheng' _publ_section_title ; Poly[[(N,N-dimethylformamide-\kO)(\m~3~-pyrazine-2,3-dicarboxylato-\k^4^N^1^,O^2^:O^3^:O^3^)copper(II)] monohydrate] ; _journal_coeditor_code WM2283 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m10 _journal_page_last m11 _journal_volume 66 _journal_year 2010 _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 91.430 _cell_angle_gamma 90.000 _cell_length_a 10.1656 _cell_length_b 13.6310 _cell_length_c 9.1461 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.8303 _[local]_cod_data_source_file wm2283Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.49 _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 45635.98 43899.50 1148.74 o 2 0 0 1787.64 1845.01 67.01 o 3 0 0 5458.77 5781.76 166.39 o 4 0 0 2173.93 2038.30 73.44 o 5 0 0 8117.89 8076.02 235.63 o 6 0 0 7443.73 7239.67 219.34 o 7 0 0 362.34 310.43 33.56 o 8 0 0 69.82 77.36 23.23 o 9 0 0 775.69 663.67 78.69 o 10 0 0 595.70 563.97 92.75 o 11 0 0 23.41 32.15 31.66 o 1 1 0 1535.78 1572.15 39.69 o 2 1 0 180.37 180.91 9.52 o 3 1 0 3236.16 3293.59 72.20 o 4 1 0 2717.31 2860.87 67.59 o 5 1 0 78.25 77.97 11.33 o 6 1 0 3053.77 2943.14 75.72 o 7 1 0 1558.09 1460.70 49.24 o 8 1 0 313.94 255.74 29.64 o 9 1 0 213.31 201.39 22.43 o 10 1 0 157.40 183.33 26.18 o 11 1 0 45.70 15.42 19.31 o 0 2 0 1657.03 1885.85 57.52 o 1 2 0 869.46 830.50 30.73 o 2 2 0 21.67 38.72 7.30 o 3 2 0 2.73 3.10 5.96 o 4 2 0 20.95 12.05 6.13 o 5 2 0 1029.66 989.46 34.30 o 6 2 0 2098.06 2063.73 61.12 o 7 2 0 164.79 171.65 18.11 o 8 2 0 21.65 28.51 11.64 o 9 2 0 79.05 90.24 17.34 o 10 2 0 41.09 78.67 20.35 o 11 2 0 54.66 72.47 36.72 o 12 2 0 63.70 147.56 47.58 o 1 3 0 5963.87 6282.28 118.21 o 2 3 0 195.15 164.91 17.63 o 3 3 0 1465.20 1333.64 44.32 o 4 3 0 2309.95 2336.02 69.84 o 5 3 0 314.13 301.21 19.14 o 6 3 0 926.22 871.86 34.22 o 7 3 0 1926.34 1673.93 48.36 o 8 3 0 587.12 582.58 32.60 o 9 3 0 595.21 587.45 55.38 o 10 3 0 2.59 2.88 13.88 o 11 3 0 170.55 174.95 35.22 o 12 3 0 234.74 308.04 63.07 o 0 4 0 9484.82 9802.16 269.67 o 1 4 0 1719.25 1736.01 41.36 o 2 4 0 6.55 14.67 7.68 o 3 4 0 227.67 274.26 29.55 o 4 4 0 1174.89 1358.66 49.01 o 5 4 0 2617.40 2588.67 80.18 o 6 4 0 947.18 950.10 36.69 o 7 4 0 9.35 9.97 8.51 o 8 4 0 23.89 44.30 15.71 o 9 4 0 121.10 120.52 27.44 o 10 4 0 400.10 440.64 50.67 o 11 4 0 54.37 60.36 53.65 o 1 5 0 63.12 61.09 10.12 o 2 5 0 250.34 188.28 17.20 o 3 5 0 227.75 194.40 18.99 o 4 5 0 12.49 4.10 8.06 o 5 5 0 373.79 380.38 27.77 o 6 5 0 286.00 251.82 25.55 o 7 5 0 681.77 661.78 45.51 o 8 5 0 0.94 1.15 10.72 o 9 5 0 12.41 15.50 15.13 o 10 5 0 3.87 20.13 20.59 o 11 5 0 0.27 16.12 25.59 o 0 6 0 22857.89 25161.14 674.20 o 1 6 0 12118.44 12749.97 238.85 o 2 6 0 3.05 13.57 8.13 o 3 6 0 734.50 710.92 34.16 o 4 6 0 5192.42 5188.44 123.85 o 5 6 0 2856.29 2447.59 80.12 o 6 6 0 2698.26 2478.48 83.85 o 7 6 0 122.19 133.02 20.90 o 8 6 0 208.55 191.20 25.49 o 9 6 0 481.14 546.24 67.13 o 10 6 0 547.22 636.57 63.68 o 11 6 0 14.26 21.67 24.64 o 1 7 0 1178.24 1153.40 38.72 o 2 7 0 1337.85 1200.90 57.97 o 3 7 0 4214.25 4148.81 129.47 o 4 7 0 1809.76 1795.98 57.51 o 5 7 0 3.82 20.31 11.30 o 6 7 0 480.81 481.61 34.24 o 7 7 0 477.17 493.95 50.09 o 8 7 0 317.46 309.34 61.14 o 9 7 0 496.02 525.17 90.52 o 10 7 0 15.68 12.03 19.75 o 11 7 0 9.79 0.55 25.83 o 0 8 0 32.45 68.86 16.24 o 1 8 0 16.44 7.25 7.29 o 2 8 0 33.65 40.91 10.21 o 3 8 0 99.95 113.79 18.54 o 4 8 0 116.94 152.13 24.20 o 5 8 0 130.21 176.87 23.50 o 6 8 0 690.83 742.41 78.60 o 7 8 0 185.63 156.96 32.59 o 8 8 0 68.78 47.06 23.69 o 9 8 0 20.74 13.12 37.09 o 10 8 0 1.46 8.22 33.03 o 1 9 0 910.99 922.26 37.38 o 2 9 0 2238.48 2040.65 62.04 o 3 9 0 3077.54 2970.64 97.03 o 4 9 0 500.20 554.47 38.43 o 5 9 0 135.68 115.94 28.51 o 6 9 0 38.05 23.52 21.98 o 7 9 0 48.69 16.31 38.58 o 8 9 0 175.93 235.71 54.14 o 9 9 0 235.10 249.25 45.80 o 10 9 0 1.81 4.20 24.22 o 0 10 0 360.07 360.78 36.82 o 1 10 0 279.60 285.96 23.77 o 2 10 0 429.46 439.39 28.72 o 3 10 0 362.81 385.02 34.17 o 4 10 0 3827.55 3786.73 120.74 o 5 10 0 3126.96 3145.07 143.87 o 6 10 0 405.29 437.82 52.62 o 7 10 0 104.60 149.28 36.21 o 8 10 0 225.41 235.97 54.01 o 9 10 0 282.53 320.06 52.00 o 1 11 0 153.93 137.37 19.17 o 2 11 0 1.10 -1.84 9.06 o 3 11 0 140.74 141.65 23.96 o 4 11 0 7.49 -0.40 14.55 o 5 11 0 205.57 249.78 40.51 o 6 11 0 610.13 618.05 64.12 o 7 11 0 383.76 388.68 54.63 o 8 11 0 27.58 50.96 30.11 o 9 11 0 17.95 4.29 33.79 o 0 12 0 730.59 745.56 58.13 o 1 12 0 346.07 365.20 35.22 o 2 12 0 103.60 164.97 27.20 o 3 12 0 386.29 398.01 38.71 o 4 12 0 707.32 699.46 63.80 o 5 12 0 289.09 286.55 45.64 o 6 12 0 167.43 186.19 44.38 o 7 12 0 17.79 19.40 24.06 o 8 12 0 62.41 56.28 29.22 o 1 13 0 93.12 89.23 19.78 o 2 13 0 401.64 426.50 40.95 o 3 13 0 614.72 630.80 61.34 o 4 13 0 126.37 196.17 39.28 o 5 13 0 1.11 20.21 23.03 o 6 13 0 36.81 45.97 26.03 o 7 13 0 108.16 182.66 45.53 o 0 14 0 165.35 151.58 33.76 o 1 14 0 119.69 160.47 24.06 o 2 14 0 38.07 52.68 26.28 o 3 14 0 3.04 11.80 28.46 o 4 14 0 2.94 32.36 23.65 o 5 14 0 3.07 21.55 24.83 o 6 14 0 23.44 54.80 30.66 o 1 15 0 206.63 231.16 29.35 o 2 15 0 910.30 1067.39 218.89 o 3 15 0 1026.43 779.67 72.18 o 4 15 0 225.07 252.05 48.15 o 0 16 0 598.55 515.19 100.98 o 1 16 0 470.00 538.57 48.81 o 2 16 0 85.04 96.54 33.19 o -11 1 1 46.22 103.70 42.88 o -10 1 1 188.53 170.00 26.48 o -9 1 1 141.90 156.22 20.07 o -8 1 1 3.51 2.61 9.60 o -7 1 1 955.33 889.87 36.72 o -6 1 1 2672.25 2546.87 67.79 o -5 1 1 4900.55 4784.28 106.12 o -4 1 1 339.83 334.16 17.37 o -3 1 1 678.73 711.32 22.45 o -2 1 1 9502.90 10577.07 191.40 o 0 1 1 12006.24 12748.15 261.06 o 1 1 1 1592.74 1667.01 52.61 o 2 1 1 2017.59 2189.26 70.48 o 3 1 1 118.42 134.61 10.54 o 4 1 1 3697.17 3427.56 78.21 o 5 1 1 1571.37 1446.11 43.55 o 6 1 1 1250.03 1127.78 39.89 o 7 1 1 284.58 307.65 23.45 o 8 1 1 789.28 758.48 54.92 o 9 1 1 340.25 301.63 30.31 o 10 1 1 83.83 85.90 26.71 o 11 1 1 32.01 22.38 33.00 o 12 1 1 3.83 2.85 21.60 o -12 2 1 128.02 197.70 62.16 o -11 2 1 3.13 13.42 29.16 o -10 2 1 26.55 22.68 15.15 o -9 2 1 659.19 628.33 36.55 o -8 2 1 1484.91 1311.42 48.41 o -7 2 1 1957.18 1799.71 56.38 o -6 2 1 811.68 801.09 32.22 o -5 2 1 14.03 6.25 6.56 o -4 2 1 70.38 52.61 8.59 o -3 2 1 158.68 106.67 9.53 o -2 2 1 3464.44 3598.02 84.85 o -1 2 1 56.59 44.99 7.99 o 0 2 1 101.30 144.80 13.38 o 1 2 1 16439.07 16795.79 369.95 o 2 2 1 3230.10 3643.69 89.19 o 3 2 1 1062.52 970.27 43.46 o 4 2 1 0.56 9.01 5.36 o 5 2 1 1179.67 1159.94 37.89 o 6 2 1 817.03 833.22 32.95 o 7 2 1 1371.99 1271.50 45.24 o 8 2 1 314.27 278.58 28.22 o 9 2 1 21.12 13.92 13.39 o 10 2 1 163.24 184.44 26.61 o 11 2 1 489.72 470.86 50.10 o 12 2 1 115.82 155.13 36.61 o -11 3 1 16.84 42.29 24.02 o -10 3 1 28.58 36.45 37.12 o -9 3 1 186.29 162.30 25.08 o -8 3 1 74.45 67.29 14.18 o -7 3 1 16.30 30.62 9.77 o -6 3 1 249.41 262.49 19.79 o -5 3 1 603.02 638.93 26.86 o -4 3 1 1742.19 1805.06 48.56 o -3 3 1 305.83 330.33 21.40 o -2 3 1 180.96 200.69 23.42 o -1 3 1 144.86 213.91 16.04 o 0 3 1 2688.22 2855.22 58.77 o 1 3 1 40.45 37.25 6.83 o 2 3 1 418.59 498.55 20.68 o 3 3 1 275.60 268.77 20.83 o 4 3 1 135.36 129.26 13.46 o 5 3 1 270.14 261.48 17.60 o 6 3 1 1893.18 1934.64 57.00 o 7 3 1 1105.12 1068.24 41.22 o 8 3 1 159.01 166.61 23.14 o 9 3 1 6.44 30.46 14.39 o 10 3 1 14.22 25.13 15.63 o 11 3 1 3.79 -5.70 19.17 o -11 4 1 42.52 47.65 28.85 o -10 4 1 67.55 123.08 30.66 o -9 4 1 534.32 518.27 42.05 o -8 4 1 1156.76 1199.12 46.82 o -7 4 1 1610.13 1648.54 54.54 o -6 4 1 121.16 123.88 14.74 o -5 4 1 5255.40 5384.59 120.53 o -4 4 1 5172.60 5263.92 138.31 o -3 4 1 2936.23 2920.27 74.26 o -2 4 1 12.44 10.92 9.84 o -1 4 1 2114.19 2113.51 50.69 o 0 4 1 22.60 41.62 7.10 o 1 4 1 3776.45 3635.33 86.50 o 2 4 1 6628.12 6976.20 166.67 o 3 4 1 198.91 151.27 13.50 o 4 4 1 85.17 104.54 12.75 o 5 4 1 1408.38 1395.84 50.92 o 6 4 1 1113.20 1102.61 39.82 o 7 4 1 1392.25 1408.83 67.15 o 8 4 1 271.90 253.33 27.81 o 9 4 1 7.67 7.54 13.08 o 10 4 1 62.79 90.14 21.93 o 11 4 1 256.02 256.23 39.70 o -11 5 1 97.80 138.11 33.27 o -10 5 1 209.10 240.84 40.03 o -9 5 1 275.01 317.09 42.82 o -8 5 1 260.22 313.69 32.34 o -7 5 1 324.33 335.49 24.74 o -6 5 1 1709.40 1609.72 72.93 o -5 5 1 797.63 681.62 36.63 o -4 5 1 1154.42 1163.99 47.17 o -3 5 1 1.02 1.70 7.33 o -2 5 1 2948.06 3056.02 81.26 o -1 5 1 3997.11 3706.94 93.24 o 0 5 1 2905.04 2427.76 84.74 o 1 5 1 607.17 569.73 22.06 o 2 5 1 52.39 37.50 8.56 o 3 5 1 109.60 67.56 15.62 o 4 5 1 1771.96 1662.27 69.86 o 5 5 1 2425.44 2332.57 74.16 o 6 5 1 443.88 456.33 59.81 o 7 5 1 62.13 32.73 12.99 o 8 5 1 250.95 271.73 29.45 o 9 5 1 103.56 112.92 22.62 o 10 5 1 393.47 397.87 40.01 o 11 5 1 67.28 73.40 28.87 o -11 6 1 2.50 1.49 39.28 o -10 6 1 12.92 27.00 21.75 o -9 6 1 152.11 174.26 34.33 o -8 6 1 72.21 94.60 26.93 o -7 6 1 289.37 276.84 23.26 o -6 6 1 257.25 303.65 28.74 o -5 6 1 3.47 13.52 10.43 o -4 6 1 1.73 3.76 11.90 o -3 6 1 682.83 649.65 34.10 o -2 6 1 168.49 149.74 13.63 o -1 6 1 2581.57 2747.43 64.73 o 0 6 1 2061.61 2250.05 66.05 o 1 6 1 345.50 366.20 19.69 o 2 6 1 27.61 26.52 9.33 o 3 6 1 690.08 712.89 33.28 o 4 6 1 537.53 581.50 38.14 o 5 6 1 4.11 3.76 14.20 o 6 6 1 40.52 78.27 33.46 o 7 6 1 5.30 -6.72 11.24 o 8 6 1 1.80 13.55 13.06 o 9 6 1 66.32 89.82 21.50 o 10 6 1 1.17 11.21 15.99 o 11 6 1 4.94 16.33 25.25 o -11 7 1 265.97 272.54 62.95 o -10 7 1 332.99 316.73 48.50 o -9 7 1 185.36 142.12 55.91 o -8 7 1 41.76 63.07 24.43 o -7 7 1 63.29 74.09 22.16 o -6 7 1 1644.20 1545.04 64.09 o -5 7 1 1667.60 1608.77 64.00 o -4 7 1 1100.23 1089.78 44.27 o -3 7 1 81.18 67.05 14.89 o -2 7 1 3499.58 3731.89 86.04 o -1 7 1 8629.50 9301.72 183.11 o 1 7 1 573.18 553.77 25.15 o 2 7 1 2231.25 2401.40 75.66 o 3 7 1 3043.57 2893.20 87.66 o 4 7 1 2002.54 2013.52 69.40 o 5 7 1 2143.93 1971.52 90.95 o 6 7 1 573.05 523.01 49.30 o 7 7 1 0.26 28.94 19.99 o 8 7 1 666.97 762.45 93.94 o 9 7 1 119.93 120.22 29.36 o 10 7 1 25.34 53.53 27.77 o -10 8 1 25.69 -9.81 21.61 o -9 8 1 466.89 458.52 55.09 o -8 8 1 692.46 752.42 66.28 o -7 8 1 323.74 390.57 47.45 o -6 8 1 287.19 323.73 32.06 o -5 8 1 395.22 421.34 35.07 o -4 8 1 2159.96 2100.49 68.12 o -3 8 1 5806.18 5596.45 188.36 o -2 8 1 2348.45 2255.06 61.01 o -1 8 1 258.12 278.76 20.42 o 0 8 1 90.89 84.25 13.01 o 1 8 1 3672.57 3428.61 85.82 o 2 8 1 4291.95 4303.55 122.13 o 3 8 1 2554.07 2488.56 83.96 o 4 8 1 180.94 175.75 21.70 o 5 8 1 943.35 906.51 59.83 o 6 8 1 1710.98 1594.89 109.16 o 7 8 1 1325.03 1368.75 82.63 o 8 8 1 243.90 249.80 30.91 o 9 8 1 2.85 0.98 13.17 o 10 8 1 74.00 104.86 34.40 o -10 9 1 154.73 206.85 87.90 o -9 9 1 406.82 500.80 59.94 o -8 9 1 105.72 123.83 33.66 o -7 9 1 0.94 1.37 16.44 o -6 9 1 44.42 91.23 21.35 o -5 9 1 693.44 692.54 41.80 o -4 9 1 1058.09 1032.21 45.62 o -3 9 1 508.56 475.56 40.58 o -2 9 1 4.72 -2.89 7.28 o -1 9 1 25.80 20.24 9.77 o 0 9 1 1.69 3.13 7.16 o 1 9 1 17.86 9.82 8.12 o 2 9 1 7.83 12.66 10.46 o 3 9 1 263.29 241.98 31.03 o 4 9 1 286.20 254.50 34.83 o 5 9 1 84.83 65.18 25.47 o 6 9 1 737.39 703.08 61.51 o 7 9 1 518.21 488.06 54.97 o 8 9 1 61.76 75.17 36.97 o 9 9 1 22.69 35.02 23.57 o 10 9 1 29.74 15.95 27.96 o -9 10 1 251.52 258.02 70.97 o -8 10 1 240.34 300.21 47.71 o -7 10 1 109.92 177.04 38.63 o -6 10 1 67.18 82.38 27.79 o -5 10 1 1921.90 1821.23 82.84 o -4 10 1 3060.01 2908.11 133.47 o -3 10 1 1539.31 1552.19 67.26 o -2 10 1 344.57 351.61 25.86 o -1 10 1 3.70 0.50 8.71 o 0 10 1 15.92 30.69 11.45 o 1 10 1 1537.06 1509.90 62.83 o 2 10 1 1671.83 1706.53 67.75 o 3 10 1 906.14 959.03 49.34 o 4 10 1 14.00 39.67 18.88 o 5 10 1 148.26 144.64 30.98 o 6 10 1 369.41 359.86 47.45 o 7 10 1 578.73 580.31 62.55 o 8 10 1 268.91 310.93 50.02 o 9 10 1 28.37 44.45 27.36 o -8 11 1 40.44 29.58 26.53 o -7 11 1 203.20 182.44 41.94 o -6 11 1 357.57 473.21 56.63 o -5 11 1 728.58 858.28 71.04 o -4 11 1 251.18 271.90 33.78 o -3 11 1 38.88 44.88 16.73 o -2 11 1 1588.40 1559.81 56.42 o -1 11 1 1581.32 1614.83 57.21 o 0 11 1 1450.61 1380.63 58.07 o 1 11 1 276.90 302.72 25.79 o 2 11 1 270.15 281.42 30.52 o 3 11 1 986.43 938.83 65.52 o 4 11 1 1729.37 1616.83 145.94 o 5 11 1 846.17 688.29 97.41 o 6 11 1 362.49 430.10 52.80 o 7 11 1 48.45 45.39 28.48 o 8 11 1 4.75 11.73 24.99 o -8 12 1 28.63 59.97 35.55 o -7 12 1 33.32 13.53 27.88 o -6 12 1 110.40 140.54 54.11 o -5 12 1 256.28 275.18 46.71 o -4 12 1 685.91 692.03 55.14 o -3 12 1 745.53 783.03 53.39 o -2 12 1 72.36 94.12 17.98 o -1 12 1 3.03 12.34 11.50 o 0 12 1 0.37 7.12 10.95 o 1 12 1 3.28 17.92 10.93 o 2 12 1 9.35 19.28 18.97 o 3 12 1 97.76 95.44 29.28 o 4 12 1 118.60 133.53 32.75 o 5 12 1 27.00 55.55 23.29 o 6 12 1 278.76 242.09 44.35 o 7 12 1 167.77 231.19 45.04 o 8 12 1 6.29 5.94 26.84 o -7 13 1 164.36 151.07 41.49 o -6 13 1 499.36 481.21 80.12 o -5 13 1 646.79 679.18 69.55 o -4 13 1 255.58 214.94 41.37 o -3 13 1 3.43 -0.07 16.31 o -2 13 1 481.74 419.25 33.19 o -1 13 1 794.64 869.49 46.69 o 0 13 1 519.61 525.66 37.09 o 1 13 1 295.40 324.62 29.33 o 2 13 1 61.72 32.99 34.49 o 3 13 1 66.21 103.72 31.83 o 4 13 1 655.72 600.19 62.24 o 5 13 1 310.81 356.98 70.36 o 6 13 1 5.80 25.84 23.83 o 7 13 1 119.77 133.14 58.16 o -6 14 1 0.39 3.46 27.42 o -5 14 1 199.49 200.36 41.32 o -4 14 1 1094.49 1084.88 116.78 o -3 14 1 2227.98 2040.21 109.81 o -2 14 1 1128.77 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