#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220122.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_2220122_Fobs loop_ _publ_author_name 'Liu, Yun-Yu' 'Zhuo, Yu-Jiang' 'Li, Xing-Qi' 'Ma, Ji-Cheng' _publ_section_title ; Poly[[(\m~3~-5,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,3-dicarboxylato)(1,10-phenanthroline)copper(II)] monohydrate] ; _journal_coeditor_code CI2718 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1590 _journal_volume 64 _journal_year 2008 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.244 _cell_angle_gamma 90.000 _cell_length_a 6.5900 _cell_length_b 15.1650 _cell_length_c 10.7490 _exptl_crystal_F_000 558.00 _reflns_d_resolution_high 0.7479 _[local]_cod_data_source_file ci2718Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MM in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 133.99 _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' 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 0 -18 0 148.44 130.23 13.59 o 1 -18 0 284.32 288.22 19.22 o 2 -18 0 11.52 6.47 3.78 o 1 -17 0 28.20 27.05 4.93 o 2 -17 0 85.51 95.56 8.42 o 3 -17 0 196.93 182.60 12.31 o 0 -16 0 253.71 238.94 18.25 o 1 -16 0 230.41 220.59 16.42 o 2 -16 0 46.37 48.69 6.13 o 3 -16 0 21.74 28.38 5.28 o 4 -16 0 238.75 212.68 13.52 o 1 -15 0 326.68 309.72 14.87 o 2 -15 0 75.89 83.34 7.50 o 3 -15 0 78.90 78.77 7.64 o 4 -15 0 351.73 323.39 16.64 o 5 -15 0 28.91 30.40 5.70 o 0 -14 0 620.95 603.59 32.94 o 1 -14 0 767.85 735.15 35.72 o 2 -14 0 267.14 231.90 12.36 o 3 -14 0 139.74 124.24 9.09 o 4 -14 0 457.30 431.30 19.66 o 5 -14 0 126.24 139.92 10.31 o 1 -13 0 203.45 195.42 10.54 o 2 -13 0 475.76 441.43 20.01 o 3 -13 0 795.41 799.13 29.71 o 4 -13 0 206.66 190.54 11.40 o 5 -13 0 53.58 51.25 6.30 o 6 -13 0 46.86 52.25 6.51 o 0 -12 0 727.58 654.56 33.75 o 1 -12 0 271.19 260.32 12.35 o 2 -12 0 584.47 553.99 21.60 o 3 -12 0 417.49 391.70 16.96 o 4 -12 0 292.59 281.31 20.82 o 5 -12 0 136.22 147.03 20.58 o 6 -12 0 233.76 232.83 20.30 o 1 -11 0 44.54 48.39 5.97 o 2 -11 0 819.30 813.47 41.84 o 3 -11 0 1931.68 1965.19 68.88 o 4 -11 0 200.12 206.07 11.09 o 5 -11 0 89.19 84.44 11.35 o 6 -11 0 113.65 125.14 14.06 o 0 -10 0 898.32 829.54 40.07 o 1 -10 0 1920.49 1815.15 59.74 o 2 -10 0 324.27 359.04 14.77 o 3 -10 0 105.66 120.24 7.41 o 4 -10 0 65.34 65.27 8.69 o 5 -10 0 603.29 638.99 36.49 o 6 -10 0 365.13 344.00 24.58 o 7 -10 0 48.06 55.40 10.37 o 1 -9 0 130.58 119.16 6.77 o 2 -9 0 3020.26 3106.12 99.55 o 3 -9 0 1803.01 1921.68 86.04 o 4 -9 0 58.02 57.92 7.93 o 5 -9 0 6.86 5.09 4.32 o 6 -9 0 105.17 102.19 12.18 o 7 -9 0 249.56 234.55 20.08 o 0 -8 0 1852.12 1805.22 78.91 o 1 -8 0 861.57 827.11 27.51 o 2 -8 0 678.51 718.91 24.43 o 3 -8 0 152.42 170.99 12.58 o 4 -8 0 185.06 196.69 14.66 o 5 -8 0 374.22 356.13 22.76 o 6 -8 0 638.19 592.44 34.61 o 7 -8 0 108.58 103.15 12.66 o 1 -7 0 2005.37 2065.14 62.74 o 2 -7 0 6349.65 7012.54 291.05 o 3 -7 0 542.51 576.68 29.47 o 4 -7 0 243.14 240.51 16.46 o 5 -7 0 25.45 29.52 6.21 o 6 -7 0 82.79 80.91 10.27 o 7 -7 0 94.35 94.41 11.92 o 0 -6 0 4905.00 4677.14 194.95 o 1 -6 0 2406.77 2607.03 77.94 o 2 -6 0 543.20 578.69 27.89 o 3 -6 0 14.14 16.57 1.31 o 4 -6 0 605.29 605.82 32.26 o 5 -6 0 473.56 460.75 26.63 o 6 -6 0 168.47 158.05 14.02 o 7 -6 0 237.36 215.72 18.39 o 1 -5 0 6270.85 6896.79 201.08 o 2 -5 0 1765.83 1814.15 79.22 o 3 -5 0 255.39 274.31 7.37 o 4 -5 0 1347.25 1290.66 60.54 o 5 -5 0 254.92 258.57 17.24 o 6 -5 0 336.41 301.80 20.70 o 7 -5 0 251.64 224.42 18.73 o 8 -5 0 125.24 112.39 13.63 o 0 -4 0 4017.86 3840.46 159.65 o 1 -4 0 17954.26 17202.47 710.37 o 2 -4 0 3951.85 4187.25 170.80 o 3 -4 0 1059.77 1179.28 37.10 o 4 -4 0 1508.76 1494.01 48.67 o 5 -4 0 1458.16 1459.19 65.92 o 6 -4 0 570.45 563.76 31.91 o 7 -4 0 129.86 123.40 13.37 o 8 -4 0 104.70 106.21 13.11 o 1 -3 0 7578.92 7366.90 309.11 o 2 -3 0 2713.04 2684.22 112.41 o 3 -3 0 2593.03 2666.86 84.56 o 4 -3 0 90.28 88.40 5.26 o 5 -3 0 82.61 83.25 8.79 o 6 -3 0 112.82 112.41 11.41 o 7 -3 0 239.45 258.42 19.77 o 8 -3 0 102.44 125.22 14.38 o 0 -2 0 4329.39 3909.05 161.59 o 1 -2 0 3423.96 3541.32 145.53 o 2 -2 0 201.21 189.19 10.10 o 3 -2 0 173.77 174.95 7.54 o 4 -2 0 547.34 521.06 19.18 o 5 -2 0 589.99 577.61 22.54 o 6 -2 0 252.86 261.44 18.48 o 7 -2 0 204.91 186.49 16.33 o 8 -2 0 25.04 16.91 6.59 o 1 -1 0 1430.89 1500.41 62.91 o 2 -1 0 1260.58 1292.47 51.65 o 3 -1 0 2479.86 2580.66 78.94 o 4 -1 0 572.08 589.34 22.01 o 5 -1 0 155.64 153.87 8.31 o 6 -1 0 15.78 17.19 5.23 o 7 -1 0 83.54 90.20 10.94 o 8 -1 0 376.67 368.23 25.74 o 1 0 0 3330.36 2338.24 97.03 o 2 0 0 18.61 33.25 2.48 o 3 0 0 105.46 101.44 3.52 o 4 0 0 718.63 762.56 26.65 o 5 0 0 1603.33 1523.74 50.62 o 6 0 0 1067.64 1080.22 38.37 o 7 0 0 213.37 220.48 17.63 o 8 0 0 0.67 -1.08 3.51 o 1 1 0 1262.87 980.00 41.53 o 2 1 0 978.29 1034.53 28.27 o 3 1 0 2534.49 2492.77 67.13 o 4 1 0 619.22 641.23 22.48 o 5 1 0 136.54 133.23 8.11 o 6 1 0 14.67 14.20 3.39 o 7 1 0 102.20 101.67 11.51 o 8 1 0 365.79 378.12 26.13 o 1 2 0 3447.21 3491.33 157.41 o 2 2 0 153.03 155.50 5.71 o 3 2 0 155.27 168.75 5.50 o 4 2 0 554.34 526.37 19.62 o 5 2 0 656.14 638.06 23.29 o 6 2 0 220.81 235.35 12.28 o 7 2 0 210.85 217.80 17.32 o 8 2 0 24.11 18.36 6.64 o 1 3 0 7858.64 7899.71 175.33 o 2 3 0 2645.30 2701.60 83.44 o 3 3 0 2842.72 2794.32 130.02 o 4 3 0 87.05 83.89 5.79 o 5 3 0 71.04 88.37 6.39 o 6 3 0 104.43 111.19 7.92 o 7 3 0 253.76 261.03 19.08 o 8 3 0 97.94 106.78 12.32 o 1 4 0 17318.90 11537.05 480.96 o 2 4 0 3855.51 3768.31 207.41 o 3 4 0 1014.92 1112.64 37.77 o 4 4 0 1502.06 1517.66 49.51 o 5 4 0 1344.06 1342.66 45.97 o 6 4 0 548.28 555.04 22.60 o 7 4 0 131.88 117.71 11.96 o 8 4 0 107.24 111.53 12.68 o 2 5 0 1887.06 1923.59 60.06 o 4 5 0 1379.37 1383.57 45.59 o 5 5 0 228.29 243.76 12.19 o 6 5 0 339.92 340.42 21.71 o 7 5 0 245.33 251.07 19.01 o 2 6 0 472.28 494.53 24.02 o 3 6 0 11.99 12.71 2.48 o 4 6 0 605.23 648.65 23.91 o 5 6 0 431.94 434.36 24.53 o 6 6 0 176.37 186.33 14.71 o 7 6 0 257.33 270.13 19.96 o 2 7 0 6110.37 6441.76 267.17 o 3 7 0 557.76 571.28 28.59 o 4 7 0 257.60 269.80 16.79 o 5 7 0 34.35 44.76 6.76 o 6 7 0 99.97 91.88 10.05 o 7 7 0 83.02 87.88 11.04 o 3 8 0 162.51 180.95 12.27 o 4 8 0 137.87 143.46 11.29 o 5 8 0 389.34 411.85 24.29 o 6 8 0 576.15 563.69 31.72 o 7 8 0 109.05 115.85 12.33 o 3 9 0 1719.50 1737.17 77.24 o 4 9 0 31.96 33.84 5.76 o 5 9 0 3.41 2.98 3.54 o 6 9 0 95.99 102.84 11.27 o 7 9 0 236.32 258.95 20.21 o 4 10 0 104.83 106.54 10.25 o 5 10 0 627.35 652.72 35.16 o 6 10 0 353.32 370.51 24.45 o 7 10 0 60.89 65.29 10.32 o 5 11 0 81.05 88.87 10.36 o 6 11 0 112.06 105.20 11.72 o 6 12 0 252.78 267.45 20.61 o 0 -19 1 62.32 54.17 9.19 o -2 -18 1 195.16 210.44 22.29 o -1 -18 1 0.85 0.89 2.86 o 0 -18 1 87.51 90.90 7.93 o 1 -18 1 83.62 70.25 18.14 o 2 -18 1 20.21 16.88 4.53 o -3 -17 1 55.47 58.15 7.21 o -2 -17 1 29.05 31.12 5.53 o -1 -17 1 114.45 105.01 8.46 o 0 -17 1 247.14 231.32 12.88 o 1 -17 1 261.92 270.26 14.15 o 2 -17 1 23.36 24.02 4.84 o 3 -17 1 42.21 35.61 5.96 o -4 -16 1 85.32 78.55 8.35 o -3 -16 1 76.59 76.61 7.81 o -2 -16 1 105.22 98.67 8.20 o -1 -16 1 309.59 315.75 26.81 o 0 -16 1 101.53 98.01 7.78 o 1 -16 1 30.56 32.05 4.85 o 2 -16 1 192.10 190.66 11.56 o 3 -16 1 150.60 134.60 9.90 o 4 -16 1 363.25 331.67 17.61 o -5 -15 1 124.74 132.52 16.36 o -4 -15 1 49.81 54.46 8.25 o -3 -15 1 49.77 44.49 6.92 o -2 -15 1 15.84 15.76 4.09 o -1 -15 1 178.82 174.90 14.67 o 0 -15 1 370.41 372.09 16.68 o 1 -15 1 263.26 237.98 18.48 o 2 -15 1 32.65 23.06 4.39 o 3 -15 1 83.65 84.69 7.64 o 4 -15 1 17.99 18.61 4.57 o 5 -15 1 6.36 7.30 3.69 o -5 -14 1 23.16 21.74 4.94 o -4 -14 1 19.90 18.46 4.46 o -3 -14 1 83.84 83.32 8.92 o -2 -14 1 501.86 457.34 19.57 o -1 -14 1 320.88 309.45 14.52 o 0 -14 1 276.20 260.95 12.82 o 1 -14 1 116.76 110.98 7.85 o 2 -14 1 69.94 55.63 5.91 o 3 -14 1 182.08 176.92 10.79 o 4 -14 1 606.02 587.46 39.03 o 5 -14 1 19.93 20.81 4.86 o -6 -13 1 63.46 58.10 6.88 o -5 -13 1 100.69 104.78 8.72 o -4 -13 1 153.75 152.56 10.00 o -3 -13 1 194.35 187.74 10.87 o -2 -13 1 1.21 0.99 2.41 o -1 -13 1 347.90 355.31 15.66 o 0 -13 1 448.41 435.70 17.88 o 1 -13 1 1384.58 1323.53 44.16 o 2 -13 1 639.32 595.96 23.25 o 3 -13 1 205.03 187.91 14.01 o 4 -13 1 53.01 54.71 6.19 o 5 -13 1 74.92 80.39 7.55 o 6 -13 1 155.75 131.52 15.33 o -6 -12 1 136.23 135.75 15.09 o -5 -12 1 6.18 10.81 3.59 o -4 -12 1 69.62 59.26 6.04 o -3 -12 1 529.09 546.41 39.51 o -2 -12 1 470.13 462.27 18.86 o -1 -12 1 218.39 219.92 11.08 o 0 -12 1 37.13 29.83 3.88 o 1 -12 1 121.05 112.88 7.44 o 2 -12 1 224.70 231.54 11.65 o 3 -12 1 522.70 500.70 28.78 o 4 -12 1 217.08 230.17 12.29 o 5 -12 1 75.71 73.68 7.06 o 6 -12 1 10.89 6.92 5.76 o -6 -11 1 265.06 247.82 20.70 o -5 -11 1 603.36 642.55 37.73 o -4 -11 1 381.60 363.24 19.10 o -3 -11 1 893.52 910.08 31.97 o -2 -11 1 94.54 87.55 6.41 o -1 -11 1 136.62 129.29 7.89 o 0 -11 1 477.69 428.97 16.87 o 1 -11 1 1463.36 1371.42 44.96 o 2 -11 1 698.48 666.42 24.43 o 3 -11 1 344.05 355.13 15.42 o 4 -11 1 22.52 18.03 3.68 o 5 -11 1 452.58 470.66 29.80 o 6 -11 1 182.18 183.91 17.36 o -7 -10 1 132.33 133.98 15.40 o -6 -10 1 49.43 46.66 8.93 o -5 -10 1 17.13 16.24 5.75 o -4 -10 1 10.10 16.98 5.35 o -3 -10 1 131.84 134.52 7.92 o -2 -10 1 1591.76 1683.80 71.01 o -1 -10 1 568.79 546.80 20.24 o 0 -10 1 369.34 339.15 13.85 o 1 -10 1 295.65 293.94 12.62 o 2 -10 1 1001.25 1066.71 36.10 o 3 -10 1 841.54 909.63 51.89 o 4 -10 1 171.96 170.92 14.18 o 5 -10 1 232.63 229.36 18.01 o 6 -10 1 84.50 80.60 11.23 o 7 -10 1 0.41 -0.81 4.58 o -7 -9 1 25.07 26.70 7.86 o -6 -9 1 168.75 160.60 15.38 o -5 -9 1 130.15 138.47 13.13 o -4 -9 1 133.32 146.16 12.70 o -3 -9 1 424.57 455.50 15.00 o -2 -9 1 594.32 651.06 22.99 o -1 -9 1 403.02 375.51 14.79 o 0 -9 1 935.45 894.78 29.92 o 1 -9 1 926.58 851.32 28.67 o 2 -9 1 1768.72 1901.62 59.18 o 3 -9 1 429.41 430.97 16.89 o 4 -9 1 362.65 364.99 22.57 o 5 -9 1 243.42 243.26 18.08 o 6 -9 1 439.30 406.80 26.84 o 7 -9 1 72.04 60.56 10.48 o -7 -8 1 254.14 229.58 19.56 o -6 -8 1 12.83 10.08 4.85 o -5 -8 1 11.63 8.58 4.06 o -4 -8 1 40.95 48.67 7.07 o -3 -8 1 1070.41 1124.12 31.77 o -2 -8 1 318.95 318.52 18.20 o -1 -8 1 592.83 604.41 21.06 o 0 -8 1 640.96 647.18 22.50 o 1 -8 1 170.92 213.66 9.46 o 2 -8 1 1976.31 2062.58 64.01 o 3 -8 1 537.28 539.13 27.82 o 5 -8 1 5.52 6.71 4.18 o 6 -8 1 71.45 54.81 9.01 o 7 -8 1 55.61 60.47 10.05 o -7 -7 1 167.95 166.91 15.90 o -6 -7 1 178.77 166.82 14.93 o -5 -7 1 366.40 350.37 22.40 o -4 -7 1 888.55 941.05 46.17 o -3 -7 1 424.07 474.51 14.79 o -2 -7 1 1279.82 1481.45 65.70 o -1 -7 1 485.27 460.64 16.24 o 0 -7 1 3981.44 3719.44 110.66 o 1 -7 1 3023.93 3054.43 90.65 o 2 -7 1 4395.05 4715.64 137.82 o 3 -7 1 138.64 155.66 11.29 o 4 -7 1 2.54 2.25 2.56 o 5 -7 1 242.93 236.10 17.82 o 6 -7 1 920.35 814.62 43.27 o 7 -7 1 286.50 270.65 21.30 o -7 -6 1 142.37 144.20 14.67 o -6 -6 1 246.62 241.23 18.20 o -5 -6 1 75.76 68.81 8.36 o -4 -6 1 289.00 277.29 17.60 o -3 -6 1 363.13 354.73 11.25 o -2 -6 1 1652.68 1688.38 73.44 o -1 -6 1 1869.58 1968.52 59.59 o 0 -6 1 1403.26 1398.40 48.83 o 1 -6 1 4477.41 5026.56 146.43 o 2 -6 1 503.52 474.10 24.38 o 3 -6 1 1533.24 1470.73 55.51 o 4 -6 1 673.05 634.11 31.67 o 5 -6 1 141.38 152.34 12.42 o 6 -6 1 14.44 12.28 5.04 o 7 -6 1 185.55 171.64 15.98 o -7 -5 1 14.57 14.64 6.19 o -6 -5 1 198.51 170.73 14.54 o -5 -5 1 515.34 475.66 27.18 o -4 -5 1 662.93 624.75 31.93 o -3 -5 1 169.92 175.44 6.28 o -2 -5 1 172.18 188.30 6.59 o -1 -5 1 249.85 264.27 11.47 o 0 -5 1 556.62 590.05 27.78 o 1 -5 1 4220.08 4532.06 134.65 o 2 -5 1 2937.32 3061.10 127.29 o 3 -5 1 852.36 928.73 31.12 o 4 -5 1 186.37 191.16 8.84 o 5 -5 1 64.33 72.08 8.29 o 6 -5 1 219.00 208.82 16.55 o 7 -5 1 304.23 277.20 21.93 o -8 -4 1 21.03 15.67 6.42 o -7 -4 1 406.93 392.33 26.27 o -6 -4 1 41.95 52.06 8.12 o -5 -4 1 42.00 36.27 6.16 o -4 -4 1 273.81 270.27 16.67 o -3 -4 1 105.47 92.73 3.86 o -2 -4 1 616.92 543.90 15.55 o -1 -4 1 7977.58 8203.41 340.75 o 0 -4 1 515.69 488.23 15.93 o 1 -4 1 1275.60 1356.96 41.33 o 2 -4 1 831.99 814.23 33.77 o 3 -4 1 1287.30 1336.59 45.93 o 4 -4 1 528.72 518.81 19.63 o 5 -4 1 832.00 783.88 38.35 o 6 -4 1 179.40 181.46 15.17 o 7 -4 1 1.30 3.56 4.08 o 8 -4 1 55.41 59.75 10.37 o -8 -3 1 4.78 7.23 5.56 o -7 -3 1 203.55 177.70 16.09 o -6 -3 1 833.59 802.10 42.18 o -5 -3 1 852.39 858.51 42.72 o -4 -3 1 1272.97 1278.25 41.50 o -3 -3 1 1821.66 1880.55 43.05 o -2 -3 1 979.10 1034.33 27.87 o -1 -3 1 487.62 487.82 22.07 o 0 -3 1 2515.85 2427.29 74.98 o 1 -3 1 15429.80 14656.56 628.38 o 2 -3 1 933.17 912.91 40.41 o 3 -3 1 19.47 15.74 2.10 o 4 -3 1 592.83 558.11 20.83 o 5 -3 1 280.44 288.59 12.37 o 6 -3 1 182.95 181.82 15.21 o 7 -3 1 261.44 252.50 19.77 o 8 -3 1 41.52 30.24 8.15 o -8 -2 1 105.14 112.67 13.50 o -7 -2 1 167.91 173.60 15.43 o -6 -2 1 348.12 351.62 22.78 o -5 -2 1 125.43 125.10 11.04 o -4 -2 1 254.54 238.40 10.68 o -3 -2 1 621.93 569.92 14.33 o -2 -2 1 1015.79 960.67 42.51 o -1 -2 1 701.91 766.16 33.12 o 0 -2 1 7775.20 6926.80 287.63 o 1 -2 1 330.58 325.20 14.88 o 2 -2 1 2056.92 1937.66 75.53 o 3 -2 1 3172.67 3239.45 99.80 o 4 -2 1 1732.16 1628.98 54.45 o 5 -2 1 785.11 771.03 26.76 o 6 -2 1 183.83 187.59 15.12 o 7 -2 1 39.62 45.90 8.45 o 8 -2 1 422.71 428.03 29.13 o -8 -1 1 7.09 4.59 4.92 o -7 -1 1 264.86 263.47 20.11 o -6 -1 1 631.86 623.75 34.15 o -5 -1 1 1080.44 1073.91 37.03 o -4 -1 1 1331.19 1356.87 30.96 o -3 -1 1 180.17 180.94 5.22 o -2 -1 1 833.80 890.06 39.41 o -1 -1 1 4492.05 4592.41 189.24 o 0 -1 1 5812.32 4804.55 568.61 o 2 -1 1 1752.91 1755.85 52.11 o 3 -1 1 1172.93 1234.64 40.64 o 4 -1 1 54.51 52.76 4.17 o 5 -1 1 541.05 526.70 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