#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230513.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_2230513_Fobs loop_ _publ_author_name 'Jin, Zhu-Nian' 'Lin, Hong' _publ_section_title ; Poly[diimidazole-\m~4~-oxalato-\m~2~-oxalato-dicopper(II)] ; _journal_coeditor_code WM2473 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m680 _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 92.352 _cell_angle_gamma 90.000 _cell_length_a 8.3367 _cell_length_b 9.3131 _cell_length_c 8.4838 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.7662 _[local]_cod_data_source_file wm2473Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.28 _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 11828.00 11588.83 170.38 o 2 0 0 7790.10 7648.40 134.15 o 3 0 0 1558.98 1428.39 30.63 o 4 0 0 10949.37 10834.03 145.56 o 5 0 0 1831.67 1736.78 32.22 o 6 0 0 333.33 321.84 10.83 o 7 0 0 229.10 256.64 8.50 o 8 0 0 1449.67 1462.60 24.70 o 9 0 0 1114.89 1192.20 22.38 o 10 0 0 326.77 321.88 13.90 o 1 1 0 8072.90 8281.31 86.30 o 2 1 0 9785.12 9566.49 133.09 o 3 1 0 3577.59 3434.89 37.52 o 4 1 0 99.02 98.22 3.62 o 5 1 0 2036.77 2049.18 17.22 o 6 1 0 2906.53 2822.00 25.35 o 7 1 0 327.61 344.74 7.85 o 8 1 0 132.68 126.90 6.51 o 9 1 0 847.15 898.68 13.89 o 10 1 0 757.82 783.24 15.41 o 0 2 0 5405.15 5806.29 72.22 o 1 2 0 105.11 64.89 1.92 o 2 2 0 70.51 83.11 2.33 o 3 2 0 3618.38 3542.86 23.79 o 4 2 0 9453.67 9543.19 57.90 o 5 2 0 5624.60 5409.72 38.33 o 6 2 0 12.06 18.80 1.82 o 7 2 0 524.87 557.02 9.41 o 8 2 0 2122.06 2093.56 25.33 o 9 2 0 424.65 428.68 12.69 o 10 2 0 2.84 3.73 3.43 o 1 3 0 1728.14 1653.17 15.22 o 2 3 0 4851.86 4619.57 27.53 o 3 3 0 3028.92 2940.47 18.22 o 4 3 0 16.22 22.15 1.42 o 5 3 0 1798.79 1763.27 15.49 o 6 3 0 5926.80 5794.39 54.18 o 7 3 0 863.41 873.16 18.31 o 8 3 0 326.57 321.60 8.85 o 9 3 0 504.16 534.50 12.12 o 10 3 0 430.50 432.98 14.50 o 0 4 0 7208.26 6963.89 78.99 o 1 4 0 961.84 916.05 10.01 o 2 4 0 59.51 83.02 1.87 o 3 4 0 2239.72 2119.14 13.76 o 4 4 0 2411.05 2250.29 16.28 o 5 4 0 844.85 811.15 8.96 o 6 4 0 164.39 181.17 4.45 o 7 4 0 564.28 577.45 10.02 o 8 4 0 1230.25 1197.00 18.36 o 9 4 0 393.45 404.90 10.75 o 10 4 0 3.55 -1.70 3.68 o 1 5 0 4283.65 4480.53 28.22 o 2 5 0 5402.65 5350.98 32.61 o 3 5 0 1782.19 1786.82 12.88 o 4 5 0 69.39 73.73 2.49 o 5 5 0 1005.68 1039.92 15.24 o 6 5 0 987.48 955.07 11.30 o 7 5 0 495.37 508.85 8.60 o 8 5 0 3.39 1.21 2.63 o 9 5 0 300.66 319.49 10.04 o 0 6 0 3881.33 3750.58 37.56 o 1 6 0 665.62 600.20 6.29 o 2 6 0 72.13 72.12 2.37 o 3 6 0 1618.35 1685.86 13.21 o 4 6 0 1156.01 1171.11 13.72 o 5 6 0 306.93 313.64 6.39 o 6 6 0 4.09 2.10 1.75 o 7 6 0 796.73 788.25 11.36 o 8 6 0 622.04 612.23 12.25 o 9 6 0 223.72 199.76 15.49 o 1 7 0 1164.71 1157.60 10.37 o 2 7 0 3414.88 3335.06 24.57 o 3 7 0 3056.03 3120.09 26.41 o 4 7 0 192.95 201.94 4.84 o 5 7 0 222.87 213.60 5.68 o 6 7 0 1587.33 1580.95 17.28 o 7 7 0 929.81 971.26 13.24 o 8 7 0 44.23 44.57 4.91 o 0 8 0 925.76 926.57 17.53 o 1 8 0 1705.99 1703.54 16.32 o 2 8 0 70.40 74.94 3.23 o 3 8 0 803.47 778.92 9.33 o 4 8 0 778.22 769.23 9.56 o 5 8 0 1285.49 1255.76 14.61 o 6 8 0 10.31 6.89 2.45 o 7 8 0 255.58 270.95 10.34 o 8 8 0 502.80 498.12 16.58 o 1 9 0 421.21 433.96 7.34 o 2 9 0 928.16 956.76 11.33 o 3 9 0 301.81 311.61 6.08 o 4 9 0 90.22 80.92 4.81 o 5 9 0 171.86 189.65 7.12 o 6 9 0 471.10 476.92 10.80 o 7 9 0 175.34 179.32 8.41 o 0 10 0 745.02 785.36 15.26 o 1 10 0 546.93 510.06 8.35 o 2 10 0 9.54 9.57 2.39 o 3 10 0 905.15 902.75 11.76 o 4 10 0 498.77 523.77 10.08 o 5 10 0 442.00 440.82 9.61 o 6 10 0 65.84 90.41 6.61 o 1 11 0 125.80 141.72 5.52 o 2 11 0 244.09 245.87 6.85 o 3 11 0 124.83 137.09 6.07 o 4 11 0 16.76 9.46 3.29 o 0 12 0 178.21 187.63 8.55 o 1 12 0 172.13 187.42 12.22 o -10 1 1 28.86 21.80 3.62 o -9 1 1 12.33 11.97 2.82 o -8 1 1 6.99 5.02 2.19 o -7 1 1 174.45 171.35 5.60 o -6 1 1 7.12 6.60 1.79 o -5 1 1 298.45 293.16 6.31 o -4 1 1 1.39 3.28 1.10 o -3 1 1 2691.42 2934.46 23.89 o -2 1 1 2200.74 2484.83 24.18 o -1 1 1 254.47 254.98 4.03 o 0 1 1 20.96 31.04 0.86 o 1 1 1 525.11 554.82 7.12 o 2 1 1 548.88 640.73 16.43 o 3 1 1 1681.24 1813.97 14.24 o 4 1 1 424.15 454.03 5.36 o 5 1 1 110.01 113.07 3.24 o 6 1 1 295.86 303.58 5.38 o 7 1 1 227.78 225.16 5.94 o 8 1 1 123.15 127.70 5.17 o 9 1 1 0.91 -1.26 2.38 o 10 1 1 39.77 42.75 4.61 o -10 2 1 44.82 44.76 4.91 o -9 2 1 64.40 64.45 4.80 o -8 2 1 74.65 70.28 4.24 o -7 2 1 12.11 7.35 2.05 o -6 2 1 112.78 121.32 4.60 o -5 2 1 1731.14 1774.37 16.36 o -4 2 1 2854.67 3029.86 21.62 o -3 2 1 3886.49 4383.90 45.64 o -2 2 1 1369.48 1552.90 14.75 o -1 2 1 1413.09 1521.39 14.61 o 0 2 1 426.96 492.42 5.85 o 1 2 1 2387.74 2751.58 28.84 o 2 2 1 107.39 127.68 3.93 o 3 2 1 8.25 5.92 1.05 o 4 2 1 838.83 926.38 7.66 o 5 2 1 624.91 636.95 7.10 o 6 2 1 39.71 37.86 2.30 o 7 2 1 143.45 153.06 6.21 o 8 2 1 32.41 24.47 3.03 o 9 2 1 1.43 0.71 2.59 o 10 2 1 0.84 -1.57 2.80 o -10 3 1 0.27 0.99 4.09 o -9 3 1 62.92 58.85 5.03 o -8 3 1 90.00 87.92 4.99 o -7 3 1 757.50 696.71 10.75 o -6 3 1 78.71 95.75 3.67 o -5 3 1 206.83 235.85 5.30 o -4 3 1 43.84 54.39 1.98 o -3 3 1 638.26 721.87 6.05 o -2 3 1 241.87 270.10 3.36 o -1 3 1 196.19 221.27 3.16 o 0 3 1 2.14 0.85 0.53 o 1 3 1 760.27 822.98 7.39 o 2 3 1 1395.95 1512.29 9.86 o 3 3 1 35.99 30.72 1.43 o 4 3 1 2.23 2.88 0.89 o 5 3 1 314.43 306.93 4.78 o 6 3 1 36.03 39.41 2.52 o 7 3 1 11.30 11.01 2.02 o 8 3 1 197.61 185.65 6.41 o 9 3 1 38.19 45.23 5.23 o 10 3 1 0.91 1.75 3.38 o -10 4 1 29.08 17.70 5.01 o -9 4 1 209.96 213.62 8.96 o -8 4 1 195.29 184.51 6.81 o -7 4 1 0.07 -1.69 1.69 o -6 4 1 385.97 363.03 8.62 o -5 4 1 34.86 34.09 2.08 o -4 4 1 20.94 27.75 1.60 o -3 4 1 201.85 207.08 2.93 o -2 4 1 1070.58 1131.60 8.59 o -1 4 1 278.96 267.01 3.49 o 0 4 1 1171.21 1229.77 9.47 o 1 4 1 633.85 787.67 6.54 o 2 4 1 600.79 681.78 5.42 o 3 4 1 1446.67 1516.22 10.56 o 4 4 1 49.90 47.72 2.10 o 5 4 1 23.58 30.72 2.36 o 6 4 1 15.97 22.75 3.42 o 7 4 1 586.86 581.15 10.07 o 8 4 1 33.71 32.02 4.55 o 9 4 1 13.99 14.83 3.69 o 10 4 1 2.43 2.28 4.03 o -9 5 1 0.34 -2.57 3.23 o -8 5 1 39.21 31.54 4.77 o -7 5 1 86.33 89.47 4.44 o -6 5 1 108.01 102.71 3.71 o -5 5 1 574.84 569.90 8.61 o -4 5 1 97.25 98.58 2.82 o -3 5 1 1880.80 1923.49 14.61 o -2 5 1 1.81 0.70 0.79 o -1 5 1 475.37 522.47 5.63 o 0 5 1 754.29 806.51 10.68 o 1 5 1 1463.17 1519.31 10.20 o 2 5 1 515.70 542.52 6.51 o 3 5 1 215.33 211.93 3.63 o 4 5 1 326.49 337.87 4.56 o 5 5 1 556.19 563.35 7.11 o 6 5 1 144.83 142.35 4.75 o 7 5 1 3.89 1.79 2.07 o 8 5 1 205.86 205.37 6.78 o 9 5 1 208.41 224.74 8.83 o -9 6 1 29.97 34.60 5.40 o -8 6 1 9.88 8.64 3.27 o -7 6 1 0.47 0.56 2.45 o -6 6 1 59.83 62.92 3.52 o -5 6 1 164.87 160.65 4.38 o -4 6 1 142.97 146.58 3.94 o -3 6 1 2.36 3.55 1.19 o -2 6 1 842.63 886.04 9.16 o -1 6 1 1864.06 1841.16 14.78 o 0 6 1 6.82 8.68 1.18 o 1 6 1 163.12 160.19 2.86 o 2 6 1 985.97 995.72 8.48 o 3 6 1 1076.61 1083.83 9.73 o 4 6 1 206.03 203.02 4.12 o 5 6 1 0.12 0.75 1.38 o 6 6 1 304.62 301.45 6.40 o 7 6 1 379.80 401.72 8.40 o 8 6 1 135.76 146.41 5.96 o 9 6 1 23.81 12.43 4.40 o -8 7 1 183.18 179.33 8.37 o -7 7 1 292.43 275.74 8.86 o -6 7 1 597.53 604.83 13.24 o -5 7 1 7.96 11.79 2.16 o -4 7 1 28.95 28.37 2.33 o -3 7 1 811.43 804.97 8.96 o -2 7 1 205.59 220.80 4.32 o -1 7 1 141.11 142.66 5.06 o 0 7 1 252.54 252.64 4.80 o 1 7 1 774.40 794.79 7.87 o 2 7 1 188.82 193.17 3.62 o 3 7 1 177.41 167.11 3.62 o 4 7 1 209.33 210.09 4.75 o 5 7 1 320.72 316.66 6.32 o 6 7 1 215.61 217.66 6.03 o 7 7 1 9.73 9.53 2.77 o 8 7 1 13.43 7.77 3.02 o -8 8 1 4.99 1.79 4.15 o -7 8 1 127.04 116.86 6.13 o -6 8 1 381.79 391.12 10.71 o -5 8 1 356.98 352.90 7.60 o -4 8 1 2.81 3.60 1.86 o -3 8 1 125.99 133.88 3.91 o -2 8 1 400.51 426.00 6.08 o -1 8 1 411.60 406.50 10.94 o 0 8 1 7.24 3.04 1.55 o 1 8 1 152.68 162.60 3.69 o 2 8 1 1163.23 1175.18 10.83 o 3 8 1 2539.63 2521.28 19.30 o 4 8 1 500.68 518.21 8.30 o 5 8 1 174.13 162.58 5.98 o 6 8 1 376.45 383.97 11.43 o 7 8 1 380.70 389.62 9.52 o 8 8 1 175.90 182.82 13.92 o -7 9 1 450.33 462.22 11.41 o -6 9 1 132.13 125.16 5.95 o -5 9 1 57.23 50.99 3.84 o -4 9 1 273.18 273.20 7.69 o -3 9 1 921.72 890.21 12.34 o -2 9 1 234.53 237.81 5.85 o -1 9 1 215.83 203.03 5.29 o 0 9 1 33.19 34.76 2.60 o 1 9 1 172.10 186.70 4.57 o 2 9 1 415.68 427.46 6.55 o 3 9 1 27.06 22.07 2.32 o 4 9 1 69.05 71.45 3.85 o 5 9 1 320.17 342.74 7.82 o 6 9 1 74.08 69.64 4.98 o 7 9 1 0.87 1.90 3.54 o -6 10 1 212.80 197.00 13.82 o -5 10 1 247.08 240.10 10.85 o -4 10 1 207.34 203.57 7.14 o -3 10 1 9.78 9.49 2.67 o -2 10 1 495.56 495.51 9.10 o -1 10 1 641.82 645.18 10.27 o 0 10 1 851.05 845.99 10.76 o 1 10 1 2.98 4.95 1.97 o 2 10 1 6.47 5.73 1.97 o 3 10 1 188.60 179.75 5.56 o 4 10 1 33.41 34.25 3.53 o 5 10 1 17.08 16.72 3.17 o 6 10 1 114.87 116.84 9.79 o -4 11 1 170.94 162.51 11.62 o -3 11 1 517.14 514.60 12.41 o -2 11 1 133.19 126.11 8.51 o -1 11 1 1.93 0.67 2.54 o 0 11 1 762.46 763.64 15.22 o 1 11 1 592.80 590.61 9.26 o 2 11 1 258.93 262.36 6.49 o 3 11 1 0.05 1.72 2.52 o 4 11 1 54.17 47.47 4.42 o -1 12 1 366.47 367.18 16.76 o 0 12 1 163.32 160.79 7.98 o 1 12 1 22.41 18.23 6.37 o -10 0 2 308.14 310.03 12.56 o -9 0 2 429.78 449.48 19.20 o -8 0 2 129.12 124.75 8.65 o -7 0 2 29.24 31.45 4.71 o -6 0 2 1760.31 1747.72 29.49 o -5 0 2 658.15 695.68 20.63 o -4 0 2 203.63 195.23 4.48 o -3 0 2 4947.71 5038.54 91.16 o -2 0 2 4494.57 4426.45 54.76 o -1 0 2 6.52 21.16 1.46 o 0 0 2 4055.85 4014.17 60.88 o 1 0 2 12993.57 12959.75 190.90 o 2 0 2 1722.20 1455.10 20.29 o 3 0 2 862.31 1038.91 12.30 o 4 0 2 944.93 869.75 10.14 o 5 0 2 6382.94 5967.41 64.65 o 6 0 2 2530.82 2373.85 30.19 o 7 0 2 568.56 561.71 13.25 o 8 0 2 0.49 2.55 3.57 o 9 0 2 1351.94 1467.95 29.60 o 10 0 2 1148.37 1144.83 27.45 o -10 1 2 143.28 134.37 7.64 o -9 1 2 1097.07 1075.31 16.62 o -8 1 2 1552.60 1580.29 26.78 o -7 1 2 568.38 593.64 10.38 o -6 1 2 299.03 311.22 8.04 o -5 1 2 2519.61 2525.69 22.85 o -4 1 2 10270.65 10286.74 68.19 o -3 1 2 1661.07 1667.75 12.86 o -2 1 2 1003.09 937.44 11.81 o -1 1 2 1341.69 1369.38 14.98 o 0 1 2 30373.67 29404.65 303.60 o 1 1 2 159.61 158.81 4.55 o 2 1 2 19.37 18.46 1.68 o 3 1 2 1480.30 1303.34 9.46 o 4 1 2 3805.88 3644.19 22.97 o 5 1 2 673.99 641.71 6.76 o 6 1 2 297.38 298.39 5.60 o 7 1 2 595.40 605.87 9.09 o 8 1 2 1677.96 1661.96 20.38 o 9 1 2 225.45 225.16 8.02 o 10 1 2 2.73 4.88 3.33 o -10 2 2 869.25 922.04 29.41 o -9 2 2 502.19 533.11 13.61 o -8 2 2 749.82 746.42 13.81 o -7 2 2 1228.56 1199.75 17.22 o -6 2 2 3371.29 3350.54 29.40 o -5 2 2 420.34 383.15 8.22 o -4 2 2 956.77 991.17 9.49 o -3 2 2 3581.56 3602.10 26.75 o -2 2 2 3024.26 2864.39 26.62 o -1 2 2 5126.75 4943.97 52.45 o 0 2 2 758.16 596.61 6.35 o 1 2 2 1785.95 1958.47 15.87 o 2 2 2 9459.44 9115.42 62.21 o 3 2 2 2236.62 2082.52 13.06 o 4 2 2 163.42 147.80 3.62 o 5 2 2 2781.72 2800.24 20.17 o 6 2 2 3508.32 3314.50 28.88 o 7 2 2 9.47 11.76 2.15 o 8 2 2 11.68 13.44 2.81 o 9 2 2 907.35 889.77 16.67 o 10 2 2 475.68 492.10 12.17 o -10 3 2 50.61 36.52 5.77 o -9 3 2 863.90 907.79 16.04 o -8 3 2 1514.10 1495.41 23.02 o -7 3 2 10.80 13.60 2.34 o -6 3 2 300.80 306.93 6.81 o -5 3 2 4124.47 3988.81 39.92 o -4 3 2 3125.15 3061.58 26.89 o -3 3 2 209.00 176.23 3.05 o -2 3 2 394.13 339.54 4.55 o -1 3 2 3223.24 3055.82 20.56 o 0 3 2 7920.06 7953.30 47.34 o 1 3 2 1268.65 1270.52 9.36 o 2 3 2 666.90 707.36 6.16 o 3 3 2 6896.08 6799.55 42.71 o 4 3 2 8222.85 8118.82 49.70 o 5 3 2 2619.18 2557.32 21.37 o 6 3 2 148.79 155.05 6.93 o 7 3 2 742.00 774.78 10.94 o 8 3 2 1159.44 1172.02 14.80 o 9 3 2 123.88 124.36 7.49 o 10 3 2 2.54 2.23 3.35 o -10 4 2 156.77 162.86 11.04 o -9 4 2 17.19 18.00 4.04 o -8 4 2 675.39 670.41 12.18 o -7 4 2 1678.46 1725.30 23.94 o -6 4 2 3059.43 3083.60 29.89 o -5 4 2 952.51 998.78 10.75 o -4 4 2 239.92 236.40 3.91 o -3 4 2 5454.14 5413.38 32.91 o -2 4 2 5717.68 5493.40 35.65 o -1 4 2 1860.58 1921.28 14.07 o 0 4 2 1888.86 2050.57 12.93 o 1 4 2 7238.38 7380.99 42.85 o 2 4 2 9061.78 9276.25 50.11 o 3 4 2 2343.73 2378.46 16.56 o 4 4 2 2.67 3.26 1.05 o 5 4 2 1121.01 1073.73 14.13 o 6 4 2 2470.69 2396.22 22.80 o 7 4 2 636.25 607.42 9.72 o 8 4 2 115.68 95.47 4.84 o 9 4 2 221.86 223.16 7.85 o -9 5 2 359.81 344.51 18.89 o -8 5 2 312.52 320.94 9.24 o -7 5 2 296.19 285.95 7.45 o -6 5 2 256.25 246.63 6.03 o -5 5 2 1446.57 1426.13 20.31 o -4 5 2 3389.58 3354.31 24.45 o -3 5 2 1273.55 1254.95 13.70 o -2 5 2 1393.40 1471.96 11.43 o -1 5 2 4033.17 4018.14 30.09 o 0 5 2 7230.06 7226.73 40.64 o 1 5 2 150.99 128.24 2.49 o 2 5 2 290.74 284.38 3.58 o 3 5 2 2253.30 2236.62 16.18 o 4 5 2 1176.68 1125.10 9.64 o 5 5 2 437.38 437.65 6.31 o 6 5 2 46.21 40.87 2.77 o 7 5 2 437.45 457.16 8.18 o 8 5 2 913.97 887.26 13.03 o 9 5 2 185.48 170.85 7.25 o -9 6 2 158.87 134.61 9.37 o -8 6 2 43.56 36.34 4.53 o -7 6 2 609.84 629.03 12.74 o -6 6 2 1188.05 1135.37 15.62 o -5 6 2 38.22 40.25 3.14 o -4 6 2 369.05 390.52 7.48 o -3 6 2 4666.04 4723.56 36.07 o -2 6 2 6062.76 6055.26 42.00 o -1 6 2 2162.63 2239.12 17.39 o 0 6 2 56.33 71.29 2.11 o 1 6 2 1610.20 1562.55 11.92 o 2 6 2 1922.09 1822.40 13.23 o 3 6 2 912.22 895.83 8.33 o 4 6 2 0.81 0.38 1.22 o 5 6 2 687.95 700.45 9.19 o 6 6 2 420.55 422.74 8.17 o 7 6 2 355.55 363.57 7.50 o 8 6 2 44.14 46.42 4.27 o 9 6 2 255.30 275.17 9.44 o -8 7 2 335.12 330.34 12.45 o -7 7 2 126.08 128.33 7.22 o -6 7 2 124.38 117.68 6.03 o -5 7 2 559.70 555.23 9.76 o -4 7 2 135.30 123.35 4.21 o -3 7 2 25.86 22.91 3.09 o -2 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