#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215495.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_2215495_Fobs loop_ _publ_author_name 'Li, Xiu-Mei' 'Wang, Qing-Wei' 'Liu, Bo' _publ_section_title ; Poly[[[(2,2'-bipyridine)cadmium(II)]-\m~3~-pyridine-2,4-dicarboxylato] monohydrate] ; _journal_coeditor_code HB2513 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2443 _journal_volume 63 _journal_year 2007 _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 111.045 _cell_angle_gamma 90.000 _cell_length_a 12.0969 _cell_length_b 14.4457 _cell_length_c 10.1629 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8100 _[local]_cod_data_source_file hb2513Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.18 _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 2 0 0 9403.05 10250.27 95.96 o 3 0 0 590.81 601.48 55.16 o 4 0 0 34967.20 33312.48 3880.57 o 5 0 0 1200.96 1367.65 133.08 o 6 0 0 8488.81 7569.86 797.28 o 7 0 0 2107.60 2291.25 177.40 o 8 0 0 9883.87 9332.69 879.48 o 9 0 0 774.13 755.32 80.88 o 10 0 0 6202.43 5660.45 496.64 o 11 0 0 214.34 231.02 29.91 o 12 0 0 1454.90 1397.72 66.37 o 13 0 0 561.86 523.43 44.86 o 1 1 0 44173.54 33687.25 2577.38 o 2 1 0 6689.08 6405.74 393.27 o 3 1 0 33641.76 31148.06 1468.88 o 4 1 0 4131.23 4238.89 213.49 o 5 1 0 27563.60 25854.18 1183.75 o 6 1 0 184.77 165.44 11.79 o 7 1 0 8725.98 8464.00 415.59 o 8 1 0 548.95 511.00 42.88 o 9 1 0 3824.58 3844.88 172.60 o 10 1 0 152.99 137.31 17.58 o 11 1 0 4504.72 4201.26 215.58 o 12 1 0 281.63 287.58 25.31 o 13 1 0 1081.83 1061.32 43.57 o 0 2 0 15318.13 15864.83 812.89 o 1 2 0 365.78 379.65 10.65 o 2 2 0 22818.96 23681.43 875.74 o 3 2 0 1258.38 1297.94 32.91 o 4 2 0 6922.43 7061.48 184.95 o 5 2 0 143.46 159.66 5.87 o 6 2 0 6782.40 6969.41 193.47 o 7 2 0 0.32 -1.23 3.97 o 8 2 0 4600.29 4390.16 253.49 o 9 2 0 110.06 122.26 14.27 o 10 2 0 1037.97 1054.81 51.77 o 11 2 0 107.51 99.73 16.18 o 12 2 0 1073.15 1037.71 45.92 o 13 2 0 170.06 164.01 21.10 o 1 3 0 624.59 705.98 19.83 o 2 3 0 4415.95 4917.56 126.40 o 3 3 0 6478.94 7201.42 116.35 o 4 3 0 1033.91 1139.86 35.06 o 5 3 0 2455.61 2588.46 75.91 o 6 3 0 286.74 324.83 10.14 o 7 3 0 405.78 430.22 22.36 o 8 3 0 44.03 43.72 8.37 o 9 3 0 614.23 636.77 37.81 o 10 3 0 5.10 2.86 7.24 o 11 3 0 213.85 185.06 19.34 o 12 3 0 11.02 3.99 9.98 o 13 3 0 84.70 76.43 16.57 o 0 4 0 563.82 530.95 36.54 o 1 4 0 3976.52 4112.07 115.21 o 2 4 0 71.14 85.99 4.81 o 3 4 0 0.27 2.34 1.96 o 4 4 0 506.38 532.05 13.78 o 5 4 0 3022.60 3359.75 129.40 o 6 4 0 10.77 6.66 3.41 o 7 4 0 706.22 639.89 26.85 o 8 4 0 48.72 50.93 8.86 o 9 4 0 220.18 189.70 14.97 o 10 4 0 148.04 121.91 15.83 o 11 4 0 3.10 -1.77 7.96 o 12 4 0 422.72 419.74 29.69 o 13 4 0 186.88 173.59 22.02 o 1 5 0 8747.90 8451.92 300.02 o 2 5 0 1805.17 1943.18 49.43 o 3 5 0 5737.17 5942.44 73.95 o 4 5 0 1340.29 1360.87 34.77 o 5 5 0 1168.42 1152.19 45.43 o 6 5 0 22.55 22.25 4.86 o 7 5 0 3261.23 3178.10 153.35 o 8 5 0 378.01 361.81 27.35 o 9 5 0 188.10 190.57 15.46 o 10 5 0 113.14 105.24 13.54 o 11 5 0 859.25 817.01 47.46 o 12 5 0 370.90 376.91 29.66 o 13 5 0 338.17 310.35 27.41 o 0 6 0 11400.13 10810.06 531.07 o 1 6 0 827.95 837.37 23.86 o 2 6 0 8740.77 8900.84 259.30 o 3 6 0 1113.51 1208.01 30.46 o 4 6 0 6215.42 6155.76 235.02 o 5 6 0 321.04 332.48 12.17 o 6 6 0 6106.60 6273.62 236.71 o 7 6 0 240.88 270.00 14.39 o 8 6 0 2993.64 2943.43 118.13 o 9 6 0 33.18 37.79 9.38 o 10 6 0 1880.10 1931.07 71.35 o 11 6 0 439.11 437.22 24.39 o 12 6 0 522.69 531.47 31.14 o 13 6 0 146.00 169.47 22.47 o 1 7 0 11806.66 11361.44 470.22 o 2 7 0 210.45 257.40 10.57 o 3 7 0 10766.23 10879.27 337.78 o 4 7 0 516.42 530.29 21.24 o 5 7 0 4638.33 4626.46 142.43 o 6 7 0 3.47 3.40 4.29 o 7 7 0 5406.37 5622.98 245.57 o 8 7 0 261.42 263.62 16.67 o 9 7 0 2868.82 2797.38 141.09 o 10 7 0 1016.95 1021.91 39.80 o 11 7 0 1333.71 1386.06 89.75 o 12 7 0 210.38 221.75 23.57 o 0 8 0 9030.16 8690.12 519.88 o 1 8 0 748.52 775.45 23.70 o 2 8 0 8092.60 8074.89 302.96 o 3 8 0 14.05 11.17 3.60 o 4 8 0 5096.35 5254.25 155.55 o 5 8 0 1086.45 1144.56 39.87 o 6 8 0 3974.26 4061.13 147.53 o 7 8 0 242.42 253.17 17.79 o 8 8 0 3254.50 3316.16 215.89 o 9 8 0 1036.17 1031.80 60.55 o 10 8 0 3477.15 3604.84 211.32 o 11 8 0 113.24 123.10 16.14 o 12 8 0 875.28 919.40 68.15 o 1 9 0 6733.86 6320.95 208.80 o 2 9 0 108.16 130.50 12.13 o 3 9 0 3818.87 3522.74 161.39 o 4 9 0 335.27 356.47 18.69 o 5 9 0 5916.33 5822.63 235.30 o 6 9 0 123.20 125.36 11.77 o 7 9 0 653.25 675.75 39.45 o 8 9 0 388.24 436.06 54.35 o 9 9 0 2559.29 2579.89 263.31 o 10 9 0 40.92 52.50 13.78 o 11 9 0 898.06 872.73 45.47 o 12 9 0 181.64 186.34 23.10 o 0 10 0 1786.26 1685.60 123.86 o 1 10 0 37.91 46.34 9.22 o 2 10 0 1625.49 1568.48 80.97 o 3 10 0 120.26 116.23 12.85 o 4 10 0 1586.29 1505.78 82.83 o 5 10 0 107.53 105.49 13.07 o 6 10 0 1665.93 1633.72 109.19 o 7 10 0 5.61 3.69 8.81 o 8 10 0 247.23 258.16 30.65 o 9 10 0 2.40 4.55 11.68 o 10 10 0 258.76 216.88 25.57 o 11 10 0 2.71 7.75 12.07 o 1 11 0 27.48 30.61 8.07 o 2 11 0 51.84 43.48 9.72 o 3 11 0 110.86 104.39 13.24 o 4 11 0 0.20 -4.51 5.38 o 5 11 0 18.22 19.66 9.13 o 6 11 0 10.61 12.10 8.42 o 7 11 0 32.28 43.16 12.99 o 8 11 0 0.80 4.17 10.83 o 9 11 0 2.20 1.92 11.38 o 10 11 0 0.25 3.24 11.03 o 0 12 0 3110.32 3019.21 136.09 o 1 12 0 87.34 70.21 11.77 o 2 12 0 1080.00 1041.14 46.67 o 3 12 0 39.43 42.68 10.54 o 4 12 0 1524.61 1418.13 95.02 o 5 12 0 12.60 5.31 7.31 o 6 12 0 338.23 355.86 23.17 o 7 12 0 81.41 67.61 15.47 o 8 12 0 405.19 355.40 71.06 o 9 12 0 21.08 1.64 13.01 o 10 12 0 307.10 304.16 37.77 o 1 13 0 3895.62 3726.66 111.89 o 2 13 0 175.82 164.64 17.29 o 3 13 0 3168.06 2973.51 133.96 o 4 13 0 154.50 129.91 15.96 o 5 13 0 1236.57 1236.90 76.10 o 6 13 0 55.46 48.01 12.84 o 7 13 0 2033.59 2047.55 129.83 o 8 13 0 52.31 45.05 17.65 o 9 13 0 832.35 791.84 55.47 o 0 14 0 1924.80 1768.34 69.47 o 1 14 0 456.26 438.05 31.57 o 2 14 0 5534.98 5222.10 204.14 o 3 14 0 234.50 199.99 19.86 o 4 14 0 2041.98 1994.65 84.05 o 5 14 0 307.05 323.87 24.36 o 6 14 0 2205.90 2126.91 116.53 o 7 14 0 4.58 1.20 10.33 o 8 14 0 1551.94 1381.10 71.87 o 1 15 0 3515.36 3279.74 93.29 o 2 15 0 39.30 27.12 11.17 o 3 15 0 2469.22 2372.83 136.85 o 4 15 0 39.11 24.65 11.09 o 5 15 0 2172.42 2087.66 129.46 o 6 15 0 211.93 206.31 22.08 o 7 15 0 845.09 846.23 45.81 o 0 16 0 1815.13 1842.75 131.50 o 1 16 0 43.13 28.21 12.21 o 2 16 0 1876.85 1799.20 61.54 o 3 16 0 0.45 -6.70 8.44 o 4 16 0 1252.87 1223.16 80.65 o 5 16 0 4.11 0.79 9.63 o 6 16 0 890.02 844.73 79.51 o 1 17 0 495.30 460.38 31.15 o 2 17 0 13.22 14.85 10.51 o 3 17 0 375.98 362.33 28.37 o 4 17 0 0.86 -6.68 9.90 o -14 1 1 197.15 219.08 23.65 o -13 1 1 36.03 7.24 10.42 o -12 1 1 557.94 516.84 29.08 o -11 1 1 247.30 241.46 20.35 o -10 1 1 926.36 908.93 35.63 o -9 1 1 18.87 21.79 8.27 o -8 1 1 1324.33 1372.75 85.51 o -7 1 1 941.11 1002.38 53.21 o -6 1 1 1759.03 1686.60 74.52 o -5 1 1 3801.27 4029.01 141.17 o -4 1 1 10864.78 10849.61 365.36 o -3 1 1 19590.00 19638.30 662.24 o -2 1 1 248.16 255.54 7.86 o -1 1 1 7235.87 7801.29 135.39 o 0 1 1 8561.21 9360.49 91.16 o 1 1 1 2506.56 2505.15 121.91 o 2 1 1 1625.99 1566.91 85.71 o 3 1 1 2142.40 2046.42 83.52 o 4 1 1 406.78 350.14 16.86 o 5 1 1 357.71 263.02 19.16 o 6 1 1 426.63 356.10 20.47 o 7 1 1 4826.29 4811.16 215.35 o 8 1 1 45.74 45.68 9.61 o 9 1 1 486.97 478.24 24.26 o 10 1 1 313.53 303.08 22.51 o 11 1 1 97.36 91.35 15.94 o 12 1 1 0.44 0.95 9.83 o 13 1 1 223.84 208.68 23.91 o -14 2 1 0.22 -2.25 9.88 o -13 2 1 989.73 974.71 40.51 o -12 2 1 281.73 254.00 22.38 o -11 2 1 2021.92 1975.38 79.60 o -10 2 1 113.26 111.96 15.32 o -9 2 1 3860.02 3894.38 149.12 o -8 2 1 586.08 609.72 23.47 o -7 2 1 5409.23 5387.90 163.88 o -6 2 1 2478.03 2658.57 76.37 o -5 2 1 20635.34 20868.77 746.82 o -4 2 1 27495.35 28854.20 1172.13 o -3 2 1 93.80 127.95 5.50 o -2 2 1 7347.59 7435.75 246.28 o -1 2 1 10387.54 10874.30 213.77 o 0 2 1 9341.55 9915.24 263.52 o 1 2 1 1879.04 1814.00 71.58 o 2 2 1 4479.41 4496.91 143.59 o 3 2 1 3517.78 3500.95 101.87 o 4 2 1 8994.46 9084.86 325.49 o 5 2 1 3365.13 3373.41 130.99 o 6 2 1 6750.31 6571.37 303.61 o 7 2 1 1258.24 1251.13 93.21 o 8 2 1 3098.84 3094.62 194.69 o 9 2 1 232.28 233.73 18.94 o 10 2 1 1485.44 1477.82 77.47 o 11 2 1 191.45 197.37 20.45 o 12 2 1 684.11 716.31 42.30 o 13 2 1 4.94 -0.01 10.45 o -14 3 1 617.86 674.61 36.49 o -13 3 1 2.53 2.24 9.93 o -12 3 1 1774.13 1722.08 58.89 o -11 3 1 363.05 332.86 22.85 o -10 3 1 3850.92 3776.20 199.93 o -9 3 1 206.37 198.17 14.64 o -8 3 1 7051.27 6965.56 279.23 o -7 3 1 1456.95 1474.80 52.20 o -6 3 1 13744.58 14081.01 411.89 o -5 3 1 10254.79 10928.43 396.60 o -4 3 1 4596.64 4416.41 143.96 o -3 3 1 5819.12 5674.22 185.60 o -2 3 1 2652.89 2577.02 68.62 o -1 3 1 24143.70 24892.14 543.43 o 0 3 1 7987.29 8350.31 223.63 o 1 3 1 14358.03 14720.80 453.62 o 2 3 1 9610.86 10022.41 332.34 o 3 3 1 13010.74 13436.45 464.51 o 4 3 1 9192.00 9592.27 384.34 o 5 3 1 5305.30 5190.20 195.58 o 6 3 1 4611.48 4484.03 212.46 o 7 3 1 6485.06 6206.54 273.01 o 8 3 1 1002.84 1008.63 56.53 o 9 3 1 4316.13 4288.56 226.78 o 10 3 1 882.43 882.56 42.56 o 11 3 1 1584.10 1528.02 100.82 o 12 3 1 112.30 140.56 21.19 o 13 3 1 271.82 289.75 26.79 o -13 4 1 851.73 819.31 37.91 o -12 4 1 12.41 14.48 10.12 o -11 4 1 2545.49 2499.86 139.05 o -10 4 1 322.85 387.62 20.42 o -9 4 1 3498.80 3383.64 148.12 o -8 4 1 766.19 741.27 36.77 o -7 4 1 8949.04 9441.86 256.10 o -6 4 1 3366.51 3555.29 85.55 o -5 4 1 14328.87 14631.12 493.77 o -4 4 1 5337.52 5417.35 198.74 o -3 4 1 6175.29 6100.64 196.76 o -2 4 1 2725.21 2658.29 65.22 o -1 4 1 14448.06 14686.40 331.05 o 0 4 1 1996.72 2021.76 36.57 o 1 4 1 7899.46 8002.88 203.28 o 2 4 1 9549.63 10124.14 212.76 o 3 4 1 9447.98 9870.12 408.56 o 4 4 1 14501.85 15032.77 615.32 o 5 4 1 5079.63 5406.43 199.54 o 6 4 1 6435.48 6505.58 270.47 o 7 4 1 5604.56 5404.66 249.26 o 8 4 1 2014.91 1959.27 63.31 o 9 4 1 1374.36 1341.89 76.67 o 10 4 1 3545.85 3420.63 214.47 o 11 4 1 223.57 227.16 21.47 o 12 4 1 481.81 515.99 36.55 o 13 4 1 377.39 376.19 29.95 o -13 5 1 50.87 49.25 13.95 o -12 5 1 743.61 735.32 34.09 o -11 5 1 70.62 72.64 12.69 o -10 5 1 2130.11 2085.30 76.84 o -9 5 1 529.89 526.86 22.17 o -8 5 1 2916.07 2869.31 112.44 o -7 5 1 1630.59 1670.14 53.13 o -6 5 1 2725.36 2720.50 82.75 o -5 5 1 135.01 121.59 7.04 o -4 5 1 19248.71 19861.92 559.23 o -3 5 1 1633.65 1603.92 36.48 o -2 5 1 6336.00 6235.09 155.93 o -1 5 1 5905.53 6033.83 197.09 o 0 5 1 4819.83 4898.08 111.33 o 1 5 1 1748.54 1661.66 40.56 o 2 5 1 25713.60 27590.70 823.69 o 3 5 1 5333.95 5712.53 207.35 o 4 5 1 6202.05 6288.17 230.34 o 5 5 1 4103.48 4199.03 158.15 o 6 5 1 4778.53 4785.03 227.47 o 7 5 1 935.10 997.14 61.63 o 8 5 1 380.50 372.37 25.00 o 9 5 1 3270.81 3126.73 162.43 o 10 5 1 789.36 773.31 30.05 o 11 5 1 458.11 474.66 28.67 o 12 5 1 560.89 573.17 32.28 o -13 6 1 291.62 292.63 25.85 o -12 6 1 54.04 58.61 12.74 o -11 6 1 412.91 464.32 24.07 o -10 6 1 159.17 154.95 15.16 o -9 6 1 1550.83 1519.56 53.68 o -8 6 1 10.10 10.55 5.98 o -7 6 1 829.27 823.83 20.69 o -6 6 1 226.87 208.62 9.90 o -5 6 1 1569.20 1658.24 46.93 o -4 6 1 314.28 396.16 13.60 o -3 6 1 2908.97 2908.42 69.16 o -2 6 1 6419.96 6859.22 137.87 o -1 6 1 1701.44 1711.06 32.65 o 0 6 1 28.55 23.13 4.37 o 1 6 1 11903.71 12890.00 299.30 o 2 6 1 1367.51 1357.09 48.70 o 3 6 1 871.04 872.65 18.38 o 4 6 1 4010.85 4290.81 156.69 o 5 6 1 2093.16 2180.96 71.08 o 6 6 1 1477.50 1584.82 49.83 o 7 6 1 411.85 369.49 22.78 o 8 6 1 1485.54 1468.47 71.71 o 9 6 1 977.15 956.03 37.13 o 10 6 1 395.26 433.38 23.96 o 11 6 1 582.53 556.48 27.74 o 12 6 1 472.73 477.13 40.83 o -13 7 1 10.74 4.27 11.54 o -12 7 1 0.11 -7.92 7.92 o -11 7 1 2.52 6.60 8.23 o -10 7 1 539.71 492.68 23.74 o -9 7 1 836.20 818.94 27.87 o -8 7 1 724.64 680.97 27.61 o -7 7 1 741.64 772.67 20.20 o -6 7 1 37.06 35.14 5.75 o -5 7 1 5.71 2.76 3.41 o -4 7 1 193.49 248.26 9.62 o -3 7 1 616.41 646.74 16.02 o -2 7 1 2554.48 2745.11 57.82 o -1 7 1 28.66 33.94 5.71 o 0 7 1 1102.54 1158.72 31.75 o 1 7 1 1649.72 1800.29 41.57 o 2 7 1 1005.22 1197.34 41.41 o 3 7 1 83.48 101.46 7.17 o 4 7 1 821.45 904.35 33.91 o 5 7 1 775.84 757.10 27.54 o 6 7 1 30.96 38.24 6.57 o 7 7 1 499.97 514.84 23.48 o 8 7 1 106.70 106.82 12.80 o 9 7 1 114.11 107.40 14.03 o 10 7 1 237.50 221.97 18.61 o 11 7 1 62.44 46.15 11.54 o 12 7 1 37.75 40.78 14.61 o -12 8 1 1.95 7.50 9.81 o -11 8 1 546.00 537.17 26.70 o -10 8 1 0.24 10.75 8.27 o -9 8 1 0.73 1.82 7.50 o -8 8 1 377.00 372.36 20.82 o -7 8 1 287.37 311.87 13.44 o -6 8 1 27.90 24.94 5.60 o -5 8 1 918.24 913.37 20.33 o -4 8 1 858.15 896.99 26.32 o -3 8 1 2586.72 2823.78 63.03 o -2 8 1 21.41 16.89 3.86 o -1 8 1 10.12 7.12 4.22 o 0 8 1 334.25 348.77 14.68 o 1 8 1 579.53 602.08 16.39 o 2 8 1 155.82 164.97 8.83 o 3 8 1 2566.52 2701.51 113.08 o 4 8 1 44.78 49.13 6.37 o 5 8 1 231.72 230.20 15.60 o 6 8 1 126.14 150.89 10.72 o 7 8 1 32.01 30.54 8.98 o 8 8 1 55.96 56.83 12.05 o 9 8 1 41.87 40.68 10.66 o 10 8 1 145.77 136.13 15.94 o 11 8 1 2.52 5.73 8.70 o -12 9 1 623.84 610.59 38.76 o -11 9 1 86.48 73.37 15.22 o -10 9 1 1340.99 1293.76 57.88 o -9 9 1 17.72 19.05 10.62 o -8 9 1 1896.43 1853.72 90.40 o -7 9 1 210.75 211.36 14.67 o -6 9 1 1298.83 1286.57 35.11 o -5 9 1 77.18 79.01 9.77 o -4 9 1 2167.34 2125.16 74.39 o -3 9 1 1957.05 1983.87 74.80 o -2 9 1 2483.59 2455.54 76.22 o -1 9 1 639.24 667.10 21.23 o 0 9 1 4720.85 4870.58 141.64 o 1 9 1 20.22 21.21 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