#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236840.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_2236840_Fobs loop_ _publ_author_name 'Li, Ya-Feng' 'Qin, Xiao-Lin' 'Xu, Yue' 'Yuan, Yong-Peng' 'Gao, Wen-Yuan' _publ_section_title ; Poly[[\m-aqua-diaquabis(\m-furan-2,5-dicarboxylato-\k^2^O^2^:O^5^)bis(1,10-phenanthroline-\k^2^N,N')dicopper(II)] N,N-dimethylformamide monosolvate] ; _journal_coeditor_code CV5353 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1484 _journal_page_last m1485 _journal_volume 68 _journal_year 2012 _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 92.407 _cell_angle_gamma 90.000 _cell_length_a 16.6198 _cell_length_b 11.5996 _cell_length_c 20.1677 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file cv5353Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0608 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 498.01 _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 47.88 53.22 1.34 o 2 0 0 108045.40 109456.70 3486.18 o 3 0 0 1181.76 1153.85 17.69 o 4 0 0 3900.61 2938.83 38.28 o 5 0 0 405.58 392.39 12.72 o 6 0 0 4993.38 4020.92 52.91 o 7 0 0 1219.20 1195.88 30.17 o 8 0 0 6950.84 6871.10 84.43 o 9 0 0 6165.20 6616.02 189.19 o 10 0 0 1149.87 1022.13 38.34 o 11 0 0 57.88 105.62 20.20 o 12 0 0 15.26 16.69 10.45 o 13 0 0 527.16 613.37 111.14 o 14 0 0 99.12 61.59 42.96 o 15 0 0 1117.31 1183.67 83.58 o 16 0 0 138.78 143.05 47.98 o 17 0 0 619.21 558.81 123.41 o 18 0 0 42.75 77.22 48.43 o 19 0 0 874.24 694.71 83.13 o 20 0 0 370.36 359.41 130.66 o 21 0 0 1434.13 1425.58 121.07 o 1 1 0 13682.32 15268.08 480.36 o 2 1 0 1979.84 1986.21 30.81 o 3 1 0 18.48 48.08 14.45 o 4 1 0 528.30 510.69 14.30 o 5 1 0 3421.14 3403.46 38.59 o 6 1 0 1.54 9.36 6.96 o 7 1 0 80.28 88.60 9.75 o 8 1 0 1540.77 1622.96 22.06 o 9 1 0 8349.19 8616.18 109.54 o 10 1 0 1648.44 1799.02 55.19 o 11 1 0 394.81 447.90 15.50 o 12 1 0 131.24 119.11 24.98 o 13 1 0 78.46 64.43 12.42 o 14 1 0 71.13 60.43 16.19 o 15 1 0 677.72 707.05 89.34 o 16 1 0 11.20 -30.98 30.98 o 17 1 0 45.65 51.02 31.95 o 18 1 0 25.16 40.04 42.25 o 19 1 0 0.53 41.13 50.55 o 20 1 0 15.40 66.69 39.64 o 21 1 0 2.36 -32.63 32.63 o 0 2 0 248018.48 177830.41 9530.10 o 1 2 0 404.90 399.02 12.41 o 2 2 0 20508.86 22941.87 348.40 o 3 2 0 4115.30 4399.64 62.63 o 4 2 0 1114.04 1122.62 32.17 o 5 2 0 95.59 65.34 16.88 o 6 2 0 5750.24 5281.92 135.83 o 7 2 0 174.22 221.90 14.47 o 8 2 0 3796.59 3565.17 52.77 o 9 2 0 1190.39 1278.82 31.70 o 10 2 0 224.61 296.81 15.87 o 11 2 0 17.14 2.66 12.11 o 12 2 0 11.87 -2.35 11.88 o 13 2 0 311.77 313.27 15.98 o 14 2 0 4.29 9.48 10.26 o 15 2 0 927.13 880.83 69.13 o 16 2 0 41.54 45.65 23.96 o 17 2 0 163.26 223.93 44.97 o 18 2 0 80.29 86.74 26.28 o 19 2 0 1007.91 1030.17 70.82 o 20 2 0 331.51 353.04 37.32 o 21 2 0 1205.90 1166.82 79.14 o 1 3 0 148259.53 141975.70 4993.50 o 2 3 0 5100.77 5917.15 89.70 o 3 3 0 45925.32 48341.60 1023.57 o 4 3 0 1970.14 2069.88 33.34 o 5 3 0 679.91 482.35 29.27 o 6 3 0 117.61 133.88 12.68 o 7 3 0 201.61 343.91 15.15 o 8 3 0 2137.73 2062.40 30.34 o 9 3 0 8730.31 9030.29 124.41 o 10 3 0 612.62 607.92 19.42 o 11 3 0 13.07 -7.52 11.40 o 12 3 0 61.31 48.65 9.50 o 13 3 0 189.35 202.15 15.98 o 14 3 0 235.98 246.63 14.15 o 15 3 0 3074.94 3120.28 67.21 o 16 3 0 59.42 112.00 24.03 o 17 3 0 141.57 170.39 12.83 o 18 3 0 878.71 801.24 40.68 o 19 3 0 91.08 80.80 28.60 o 20 3 0 270.40 308.71 58.67 o 21 3 0 87.70 92.62 36.78 o 0 4 0 11721.18 10698.99 221.97 o 1 4 0 93.70 128.32 15.42 o 2 4 0 30419.31 33106.14 620.57 o 3 4 0 2240.50 2446.92 41.76 o 4 4 0 17585.61 18592.77 317.86 o 5 4 0 327.92 410.91 21.16 o 6 4 0 6277.23 6789.60 103.68 o 7 4 0 338.04 384.67 17.59 o 8 4 0 1757.17 1633.16 32.08 o 9 4 0 16.11 -5.14 12.88 o 10 4 0 139.50 199.56 19.01 o 11 4 0 224.89 284.26 33.96 o 12 4 0 54.39 60.39 10.26 o 13 4 0 74.76 78.92 10.29 o 14 4 0 125.08 125.93 23.32 o 15 4 0 19.49 27.71 8.26 o 16 4 0 33.86 6.72 8.67 o 17 4 0 423.97 403.60 29.10 o 18 4 0 47.80 61.55 25.01 o 19 4 0 260.29 304.49 23.35 o 20 4 0 170.27 156.69 34.97 o 1 5 0 28723.53 29857.07 546.58 o 2 5 0 336.47 400.29 20.28 o 3 5 0 45330.72 48404.07 1042.67 o 4 5 0 1059.33 989.74 24.11 o 5 5 0 10959.50 11007.52 174.51 o 6 5 0 2373.23 2491.25 42.37 o 7 5 0 1664.36 1327.01 39.91 o 8 5 0 1210.72 1278.26 36.08 o 9 5 0 5099.49 5450.66 114.48 o 10 5 0 1104.40 941.26 59.71 o 11 5 0 10.66 15.36 16.14 o 12 5 0 274.95 285.32 20.18 o 13 5 0 67.73 62.11 10.69 o 14 5 0 40.17 25.00 9.87 o 15 5 0 249.88 267.88 29.10 o 16 5 0 52.95 60.89 12.78 o 17 5 0 478.81 561.32 34.51 o 18 5 0 387.82 346.77 46.59 o 19 5 0 59.50 36.24 20.33 o 20 5 0 167.74 281.04 88.94 o 0 6 0 6603.72 7751.84 180.48 o 1 6 0 147.47 237.77 26.36 o 2 6 0 4005.21 4046.93 66.34 o 3 6 0 314.60 417.74 22.30 o 4 6 0 984.69 999.60 24.62 o 5 6 0 1560.43 1704.72 34.76 o 6 6 0 0.86 2.13 14.27 o 7 6 0 138.18 168.33 28.41 o 8 6 0 778.81 820.02 29.54 o 9 6 0 170.87 174.65 24.46 o 10 6 0 538.08 631.94 30.69 o 11 6 0 2042.44 2024.15 64.99 o 12 6 0 0.82 11.12 16.28 o 13 6 0 359.31 340.35 24.90 o 14 6 0 287.64 266.46 19.29 o 15 6 0 126.05 82.25 12.42 o 16 6 0 537.43 565.32 52.50 o 17 6 0 9.08 0.86 14.79 o 18 6 0 1.74 -13.73 16.76 o 19 6 0 238.87 321.65 47.39 o 1 7 0 8627.33 8631.14 120.47 o 2 7 0 284.02 282.57 27.58 o 3 7 0 7418.36 6846.18 109.34 o 4 7 0 28.01 59.51 15.90 o 5 7 0 11391.15 11447.59 175.84 o 6 7 0 87.97 79.63 19.76 o 7 7 0 1262.52 1384.08 46.93 o 8 7 0 377.07 389.72 33.00 o 9 7 0 4149.30 3940.18 156.45 o 10 7 0 528.65 481.24 31.39 o 11 7 0 173.38 224.63 20.99 o 12 7 0 585.00 583.91 28.36 o 13 7 0 220.34 220.59 23.12 o 14 7 0 89.60 90.01 23.67 o 15 7 0 337.86 314.11 28.73 o 16 7 0 611.00 694.60 35.15 o 17 7 0 474.99 564.53 85.92 o 18 7 0 347.65 374.79 23.43 o 19 7 0 113.71 102.17 21.95 o 0 8 0 75.39 841.56 386.36 o 1 8 0 12.23 31.25 18.35 o 2 8 0 902.57 1064.30 44.50 o 3 8 0 443.78 459.52 29.28 o 4 8 0 2164.01 2188.52 50.62 o 5 8 0 118.88 109.79 16.85 o 6 8 0 279.57 275.68 29.46 o 7 8 0 1675.80 1620.83 45.76 o 8 8 0 463.50 476.89 36.10 o 9 8 0 263.25 297.27 27.77 o 10 8 0 498.12 451.03 35.25 o 11 8 0 426.55 449.35 31.36 o 12 8 0 102.85 111.32 14.40 o 13 8 0 215.65 267.07 21.35 o 14 8 0 783.76 770.83 48.32 o 15 8 0 74.21 65.72 19.69 o 16 8 0 436.35 449.69 30.01 o 17 8 0 29.97 13.57 24.82 o 18 8 0 43.99 64.63 20.24 o 1 9 0 2452.24 2565.55 63.61 o 2 9 0 16.92 25.82 15.55 o 3 9 0 3046.14 3054.74 84.07 o 4 9 0 2.56 15.50 15.66 o 5 9 0 1975.82 1963.77 52.62 o 6 9 0 9.86 26.40 13.28 o 7 9 0 755.78 831.02 49.99 o 8 9 0 374.51 424.36 35.32 o 9 9 0 1439.80 1382.02 48.82 o 10 9 0 107.63 103.59 25.85 o 11 9 0 21.28 -4.56 12.42 o 12 9 0 280.29 240.36 22.51 o 13 9 0 23.26 20.94 14.42 o 14 9 0 19.54 29.74 13.55 o 15 9 0 76.56 49.22 24.45 o 16 9 0 140.75 145.72 36.91 o 17 9 0 5.66 29.94 86.74 o 0 10 0 4101.22 3933.61 272.82 o 1 10 0 501.97 444.50 37.41 o 2 10 0 732.03 751.25 90.19 o 3 10 0 6.85 15.24 13.10 o 4 10 0 2474.61 2293.67 51.49 o 5 10 0 412.87 427.47 44.08 o 6 10 0 332.94 319.96 18.37 o 7 10 0 679.77 725.34 24.89 o 8 10 0 675.86 743.20 62.04 o 9 10 0 12.65 -13.75 20.43 o 10 10 0 93.01 209.53 83.76 o 11 10 0 40.21 28.19 11.32 o 12 10 0 4.11 -1.37 12.11 o 13 10 0 19.22 25.75 13.80 o 14 10 0 299.69 270.90 68.99 o 15 10 0 33.78 52.30 45.74 o 16 10 0 180.46 163.54 57.73 o 1 11 0 17.42 38.24 19.17 o 2 11 0 70.78 71.58 21.77 o 3 11 0 1351.10 1296.63 53.30 o 4 11 0 24.77 42.45 14.54 o 5 11 0 426.76 464.58 32.02 o 6 11 0 17.22 -4.33 12.94 o 7 11 0 14.89 14.46 11.82 o 8 11 0 153.56 171.69 17.06 o 9 11 0 54.25 30.41 20.56 o 10 11 0 230.31 247.40 28.73 o 11 11 0 44.66 74.49 41.28 o 12 11 0 172.17 219.77 44.28 o 13 11 0 41.17 5.35 36.97 o 14 11 0 132.68 108.96 63.88 o 0 12 0 2053.79 1992.26 181.88 o 1 12 0 78.74 57.12 21.09 o 2 12 0 292.47 346.83 46.35 o 3 12 0 101.34 90.04 22.71 o 4 12 0 620.30 710.84 31.28 o 5 12 0 93.21 95.35 21.17 o 6 12 0 521.63 535.66 27.13 o 7 12 0 226.58 219.83 26.77 o 8 12 0 228.40 307.27 62.27 o 9 12 0 12.14 7.71 27.60 o 10 12 0 2.31 40.87 33.02 o 11 12 0 64.69 61.32 50.01 o 12 12 0 0.54 -40.92 40.92 o 1 13 0 11.19 17.42 18.71 o 2 13 0 52.54 18.32 15.11 o 3 13 0 55.15 58.15 16.20 o 4 13 0 38.70 9.47 19.20 o 5 13 0 18.14 54.94 16.23 o 6 13 0 6.27 38.11 13.45 o 7 13 0 5.44 -22.25 36.40 o 8 13 0 85.31 130.99 35.75 o 9 13 0 4.26 53.73 32.84 o 10 13 0 34.17 164.74 65.33 o 0 14 0 483.84 608.68 53.34 o 1 14 0 14.63 -8.15 14.74 o 2 14 0 213.91 294.08 35.48 o 3 14 0 3.83 31.51 24.98 o 4 14 0 250.00 215.18 57.64 o 5 14 0 24.84 35.84 30.27 o 6 14 0 125.26 149.69 43.49 o 7 14 0 3.80 77.01 36.76 o -21 1 1 6.44 0.19 65.67 o -20 1 1 1194.66 1237.85 75.75 o -19 1 1 0.66 24.92 48.54 o -18 1 1 106.52 165.25 38.95 o -17 1 1 35.67 60.33 38.46 o -16 1 1 6536.70 6675.41 120.48 o -15 1 1 1097.51 1063.11 36.63 o -14 1 1 15969.40 16689.21 313.51 o -13 1 1 1555.07 1485.04 53.12 o -12 1 1 13198.45 12839.61 161.00 o -11 1 1 1813.57 1662.66 28.28 o -10 1 1 16239.61 15220.14 187.42 o -9 1 1 315.75 162.17 10.91 o -8 1 1 13137.09 11943.43 161.07 o -7 1 1 39.99 77.46 10.36 o -6 1 1 3454.40 3267.22 40.31 o -5 1 1 2048.24 1914.31 32.42 o -4 1 1 609.55 621.68 13.37 o -3 1 1 728.33 726.72 14.74 o -2 1 1 720.72 701.09 16.37 o -1 1 1 1624.17 1855.84 51.89 o 0 1 1 479.90 526.34 17.07 o 1 1 1 2548.24 2857.86 91.61 o 2 1 1 750.67 697.06 14.78 o 3 1 1 2156.27 1866.77 42.72 o 4 1 1 938.20 922.52 41.70 o 5 1 1 18024.57 17194.76 307.58 o 6 1 1 744.05 834.50 29.83 o 7 1 1 6355.48 5447.00 56.74 o 8 1 1 6806.86 6947.11 106.93 o 9 1 1 2300.58 1675.07 22.75 o 10 1 1 3483.26 3601.92 64.51 o 11 1 1 16092.11 16566.60 258.70 o 12 1 1 1023.69 1000.40 33.18 o 13 1 1 20996.83 21941.68 464.61 o 14 1 1 60.93 80.45 45.97 o 15 1 1 9772.14 9665.61 245.43 o 16 1 1 28.35 29.94 37.88 o 17 1 1 800.86 877.44 103.33 o 18 1 1 1472.00 1519.23 168.55 o 19 1 1 126.71 203.60 43.05 o 20 1 1 1.41 16.16 29.61 o 21 1 1 488.84 486.15 46.38 o -21 2 1 51.82 48.43 34.30 o -20 2 1 1.77 4.17 26.51 o -19 2 1 228.44 181.82 32.70 o -18 2 1 46.63 21.75 30.93 o -17 2 1 360.78 362.89 24.17 o -16 2 1 84.09 54.13 12.79 o -15 2 1 1820.12 1862.58 63.92 o -14 2 1 49.46 69.18 10.64 o -13 2 1 5294.22 5546.52 81.90 o -12 2 1 2319.21 2347.87 46.84 o -11 2 1 6047.91 6433.75 92.82 o -10 2 1 30.27 37.21 11.05 o -9 2 1 500.19 660.34 18.99 o -8 2 1 2395.16 2737.54 47.43 o -7 2 1 2491.03 2521.58 48.71 o -6 2 1 1718.50 1650.71 28.64 o -5 2 1 10519.40 11201.97 211.13 o -4 2 1 379.12 389.86 15.16 o -3 2 1 3020.05 2989.13 52.64 o -2 2 1 13414.22 13453.59 199.23 o -1 2 1 5182.49 5607.10 105.45 o 0 2 1 15.28 12.97 8.08 o 1 2 1 251.75 219.41 13.83 o 2 2 1 14482.71 15093.26 217.47 o 3 2 1 7740.73 8578.52 168.98 o 4 2 1 2808.10 2610.97 52.50 o 5 2 1 3365.01 3714.50 48.50 o 6 2 1 5243.94 5306.28 75.91 o 7 2 1 3277.17 3632.94 49.80 o 8 2 1 73.11 52.59 9.77 o 9 2 1 4.62 8.73 6.27 o 10 2 1 635.75 519.58 25.02 o 11 2 1 1058.75 1108.37 24.31 o 12 2 1 4420.27 4409.93 55.07 o 13 2 1 129.62 145.75 16.89 o 14 2 1 4508.85 4434.00 90.21 o 15 2 1 573.83 560.33 34.57 o 16 2 1 365.58 348.07 22.35 o 17 2 1 2.23 -0.53 26.99 o 18 2 1 130.44 161.73 51.64 o 19 2 1 149.27 149.73 41.94 o 20 2 1 50.23 79.66 44.39 o 21 2 1 38.24 32.68 29.38 o -21 3 1 2.60 -13.82 36.04 o -20 3 1 375.01 412.09 37.75 o -19 3 1 63.93 64.85 31.30 o -18 3 1 49.55 38.46 17.45 o -17 3 1 85.44 79.68 15.58 o -16 3 1 6690.29 6715.22 88.36 o -15 3 1 1399.13 1420.78 24.13 o -14 3 1 4599.74 4707.76 70.17 o -13 3 1 1879.96 2012.07 40.80 o -12 3 1 11149.24 11509.25 168.48 o -11 3 1 1074.93 1075.83 30.43 o -10 3 1 9810.29 10206.45 170.79 o -9 3 1 299.25 327.16 24.57 o -8 3 1 2837.17 2719.59 35.85 o -7 3 1 1144.13 1116.06 24.54 o -6 3 1 114.29 155.89 12.36 o -5 3 1 3040.47 2707.29 45.98 o -4 3 1 4795.01 4541.91 68.39 o -3 3 1 11068.91 12294.12 179.21 o -2 3 1 22630.38 24394.11 398.42 o -1 3 1 47773.19 51058.46 1117.04 o 0 3 1 990.21 1380.93 29.02 o 1 3 1 47828.89 53937.12 1188.51 o 2 3 1 6843.13 7146.43 102.80 o 3 3 1 11261.67 11664.72 159.61 o 4 3 1 533.17 547.36 22.34 o 5 3 1 1396.97 1552.06 41.67 o 6 3 1 37.02 47.11 11.56 o 7 3 1 876.81 658.49 23.71 o 8 3 1 35.14 25.35 14.87 o 9 3 1 15598.74 15335.92 222.82 o 10 3 1 274.16 328.54 16.21 o 11 3 1 12703.35 12528.07 182.93 o 12 3 1 322.37 396.39 26.33 o 13 3 1 7346.87 7412.51 108.59 o 14 3 1 239.29 266.24 33.91 o 15 3 1 6095.68 6187.41 123.00 o 16 3 1 6.63 7.55 18.48 o 17 3 1 1082.64 1210.03 62.11 o 18 3 1 891.55 765.25 58.83 o 19 3 1 9.43 43.09 25.09 o 20 3 1 62.49 45.40 33.43 o 21 3 1 176.17 206.44 46.75 o -20 4 1 23.59 72.27 63.64 o -19 4 1 965.07 1092.25 78.18 o -18 4 1 197.86 188.46 38.76 o -17 4 1 1313.63 1358.72 48.32 o -16 4 1 6.81 7.51 12.59 o -15 4 1 3695.84 3771.21 53.09 o -14 4 1 982.45 937.74 29.36 o -13 4 1 5544.73 5198.65 88.04 o -12 4 1 721.97 671.00 37.63 o -11 4 1 10686.49 10451.15 158.32 o -10 4 1 855.49 826.39 28.29 o -9 4 1 1040.34 930.04 23.44 o -8 4 1 237.18 154.78 12.81 o -7 4 1 4409.78 4140.94 66.02 o -6 4 1 88.18 115.91 13.31 o -5 4 1 1294.68 1205.56 31.79 o -4 4 1 12083.46 12597.21 150.77 o -3 4 1 7760.68 8780.07 120.10 o -2 4 1 14208.56 13894.42 188.82 o -1 4 1 53.46 27.74 11.35 o 0 4 1 903.81 855.49 26.70 o 1 4 1 731.14 952.13 28.09 o 2 4 1 11799.26 11264.26 168.63 o 3 4 1 14262.09 14487.93 223.07 o 4 4 1 17492.05 17513.83 280.02 o 5 4 1 9008.68 8717.04 115.56 o 6 4 1 1675.57 1340.00 46.76 o 7 4 1 6057.21 6351.45 147.72 o 8 4 1 4456.83 3922.57 63.13 o 9 4 1 1359.76 1456.41 32.67 o 10 4 1 2636.99 2535.48 67.65 o 11 4 1 701.40 771.50 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