#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/86/2208624.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_2208624_Fobs loop_ _publ_author_name 'Zhuo, Xin' 'Wang, Zuo-Wei' 'Li, Yi-Zhi' 'Zheng, He-Gen' _publ_section_title ; Poly[[(2,2'-bipyridine-\k^2^N:N')cadmium(II)]-\m~3~-5-hydroxyisophthalato-\k^4^O,O':O'':O'''] ; _journal_coeditor_code HK2014 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m785 _journal_page_last m787 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.308 _cell_angle_gamma 90.000 _cell_length_a 10.7538 _cell_length_b 10.0729 _cell_length_c 15.9114 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hk2014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.50 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 10910.64 10997.78 272.70 o 4 0 0 906.78 708.12 17.58 o 6 0 0 1417.68 1547.27 41.47 o 8 0 0 9564.90 10065.57 132.37 o 10 0 0 4407.06 4700.87 98.53 o 1 1 0 8375.54 8620.98 189.93 o 2 1 0 1843.81 1903.39 36.82 o 3 1 0 6302.81 6257.90 90.73 o 4 1 0 67.88 74.73 6.59 o 5 1 0 13872.46 14700.70 661.19 o 6 1 0 12.54 14.23 3.36 o 7 1 0 571.27 579.88 17.67 o 8 1 0 178.12 162.63 11.96 o 9 1 0 4077.68 4161.50 61.54 o 10 1 0 17.85 23.22 7.04 o 11 1 0 10.19 9.04 7.23 o 12 1 0 0.02 0.00 10.28 o 1 2 0 14.46 10.89 1.87 o 2 2 0 1384.21 1151.32 13.62 o 3 2 0 1533.48 1497.43 23.33 o 4 2 0 16921.65 16319.90 613.40 o 5 2 0 28.42 37.02 4.57 o 6 2 0 4537.46 4873.19 102.34 o 7 2 0 57.70 71.58 8.41 o 8 2 0 1891.12 1904.09 30.83 o 9 2 0 391.00 374.57 18.80 o 10 2 0 1067.34 1033.08 32.52 o 11 2 0 196.90 215.97 24.22 o 12 2 0 920.73 1039.70 53.74 o 1 3 0 4771.33 4359.52 117.22 o 2 3 0 895.27 847.40 14.41 o 3 3 0 9620.37 9972.54 179.61 o 4 3 0 692.70 725.72 32.35 o 5 3 0 14140.58 13799.29 198.72 o 6 3 0 431.65 404.62 16.74 o 7 3 0 466.97 446.83 33.67 o 8 3 0 847.80 854.72 26.90 o 9 3 0 2565.42 2679.14 57.23 o 10 3 0 111.27 109.81 17.25 o 11 3 0 168.11 180.14 23.22 o 12 3 0 15.36 10.74 9.95 o 0 4 0 3325.23 3103.17 49.43 o 1 4 0 260.19 231.07 8.17 o 2 4 0 357.07 405.29 14.13 o 3 4 0 3062.68 3009.04 115.12 o 4 4 0 20854.70 21102.39 641.83 o 5 4 0 1134.11 1056.42 20.25 o 6 4 0 2183.37 2051.57 30.42 o 7 4 0 1584.30 1520.18 35.16 o 8 4 0 2380.10 2341.65 37.00 o 9 4 0 13.38 16.00 5.61 o 10 4 0 1057.08 1051.97 51.09 o 11 4 0 367.19 403.07 34.17 o 12 4 0 409.33 426.63 38.15 o 1 5 0 5995.81 5741.84 54.58 o 2 5 0 7215.82 7443.27 175.19 o 3 5 0 1117.40 997.97 15.18 o 4 5 0 235.35 243.33 9.42 o 5 5 0 6248.67 5958.19 111.11 o 6 5 0 930.51 842.77 26.84 o 7 5 0 432.35 434.43 21.73 o 8 5 0 1554.12 1508.24 39.48 o 9 5 0 2690.94 2762.33 72.32 o 10 5 0 120.29 127.40 13.55 o 11 5 0 6.17 5.97 13.60 o 0 6 0 20955.79 21281.97 187.11 o 1 6 0 832.48 830.38 21.89 o 2 6 0 258.36 226.56 9.85 o 3 6 0 427.83 395.47 17.43 o 4 6 0 5348.24 4516.30 402.08 o 5 6 0 1065.22 952.58 28.73 o 6 6 0 634.48 633.05 24.75 o 7 6 0 1567.57 1529.88 39.97 o 8 6 0 5167.94 5141.38 136.51 o 9 6 0 0.65 0.00 6.28 o 10 6 0 1334.05 1456.04 64.36 o 11 6 0 217.83 268.05 31.85 o 1 7 0 3277.57 3149.25 47.27 o 2 7 0 3652.32 3743.24 56.89 o 3 7 0 919.40 850.23 26.74 o 4 7 0 149.92 150.55 12.55 o 5 7 0 1716.79 1574.00 39.29 o 6 7 0 2.87 3.16 5.38 o 7 7 0 808.69 757.95 29.90 o 8 7 0 297.59 294.23 19.81 o 9 7 0 1288.23 1363.05 43.09 o 10 7 0 378.70 402.08 25.18 o 0 8 0 3127.34 3250.47 72.32 o 1 8 0 1428.03 1457.95 34.08 o 2 8 0 361.02 359.22 30.02 o 3 8 0 1241.19 1234.43 49.10 o 4 8 0 1526.21 1405.48 63.70 o 5 8 0 302.15 264.35 17.70 o 6 8 0 120.00 113.96 12.55 o 7 8 0 1398.75 1340.90 41.52 o 8 8 0 894.60 905.62 35.54 o 9 8 0 31.40 40.70 10.89 o 1 9 0 121.06 120.52 15.59 o 2 9 0 2599.83 2678.87 74.64 o 3 9 0 2645.11 2559.77 75.31 o 4 9 0 687.78 584.21 37.49 o 5 9 0 1426.08 1415.36 99.86 o 6 9 0 487.22 484.85 25.45 o 7 9 0 6.71 12.23 8.13 o 8 9 0 42.14 62.10 11.26 o 0 10 0 281.80 287.96 24.88 o 1 10 0 210.57 201.55 15.48 o 2 10 0 375.83 388.15 30.85 o 3 10 0 2517.89 2365.70 76.63 o 4 10 0 1835.16 1769.54 68.01 o 5 10 0 381.78 343.03 31.85 o 6 10 0 52.19 69.34 17.91 o 7 10 0 882.37 929.25 38.98 o 1 11 0 370.97 361.61 30.85 o 2 11 0 1328.49 1343.25 59.05 o 3 11 0 127.70 126.40 20.90 o 4 11 0 160.65 139.33 23.22 o 5 11 0 562.98 562.31 43.79 o 1 12 0 511.69 555.68 40.47 o 2 12 0 14.37 21.56 15.26 o 3 12 0 586.71 585.87 45.12 o -11 0 1 1177.43 1193.30 51.09 o -9 0 1 248.57 212.32 19.24 o -7 0 1 9160.20 9709.55 74.64 o -5 0 1 1795.37 1788.54 25.21 o -3 0 1 5390.90 5081.38 90.90 o -1 0 1 13133.89 11452.61 91.56 o 1 0 1 24231.59 28565.84 207.67 o 3 0 1 188.28 221.61 9.95 o 5 0 1 21929.15 23610.22 821.57 o 7 0 1 590.27 608.86 50.92 o 9 0 1 2806.81 2774.08 72.32 o 11 0 1 598.52 600.13 38.15 o -11 1 1 3.30 7.96 9.62 o -10 1 1 2011.74 2063.65 44.42 o -9 1 1 132.65 124.91 21.73 o -8 1 1 7460.12 7681.66 78.19 o -7 1 1 34.20 25.33 7.79 o -6 1 1 1318.70 1432.64 47.98 o -5 1 1 866.38 894.57 15.37 o -4 1 1 10494.14 10434.60 187.77 o -3 1 1 508.49 469.59 11.10 o -2 1 1 399.48 349.42 10.22 o -1 1 1 342.05 269.51 11.61 o 0 1 1 42321.85 41694.73 611.74 o 1 1 1 170.67 191.66 11.55 o 2 1 1 703.35 764.41 42.08 o 3 1 1 570.27 713.21 52.53 o 4 1 1 11371.24 12400.67 556.88 o 5 1 1 224.60 267.01 16.96 o 6 1 1 10283.00 10892.32 545.80 o 7 1 1 256.75 245.16 11.81 o 8 1 1 3080.53 2909.24 208.34 o 9 1 1 73.74 75.58 9.48 o 10 1 1 2440.25 2406.61 50.78 o 11 1 1 210.32 213.15 16.88 o 12 1 1 169.82 183.46 24.22 o -12 2 1 1.29 2.99 7.27 o -11 2 1 708.77 727.19 41.47 o -10 2 1 523.92 555.35 34.83 o -9 2 1 1253.73 1208.22 32.11 o -8 2 1 126.90 123.89 8.53 o -7 2 1 3862.03 4003.33 59.53 o -6 2 1 405.77 375.00 14.83 o -5 2 1 1738.14 1698.65 28.68 o -4 2 1 13.36 42.50 22.56 o -3 2 1 8391.97 7638.54 133.17 o -2 2 1 1067.22 1009.62 15.74 o -1 2 1 9640.37 8665.63 337.81 o 0 2 1 987.19 930.48 25.32 o 1 2 1 24178.72 25091.36 513.79 o 2 2 1 248.62 207.63 16.18 o 3 2 1 471.00 449.18 20.96 o 4 2 1 6474.63 7443.07 431.62 o 5 2 1 11439.07 12051.13 754.35 o 6 2 1 190.31 194.20 11.57 o 7 2 1 1793.00 1744.75 50.92 o 8 2 1 1085.58 1028.90 56.56 o 9 2 1 4817.24 4935.58 70.08 o 10 2 1 19.99 22.65 7.13 o 11 2 1 635.35 625.87 27.76 o 12 2 1 84.39 85.59 19.24 o -12 3 1 1496.09 1555.84 47.11 o -11 3 1 1.87 9.64 7.33 o -10 3 1 56.84 62.30 11.11 o -9 3 1 12.78 23.17 5.78 o -8 3 1 5923.23 5826.65 329.00 o -7 3 1 1175.46 1250.24 27.55 o -6 3 1 124.42 118.58 7.65 o -5 3 1 1770.06 1765.34 65.66 o -4 3 1 19424.01 18985.96 313.34 o -3 3 1 5854.42 6232.92 88.69 o -2 3 1 3318.35 3158.19 88.81 o -1 3 1 49.04 44.92 4.27 o 0 3 1 11263.84 10603.41 179.36 o 1 3 1 19.42 36.49 3.30 o 2 3 1 10842.36 11254.20 448.67 o 3 3 1 1340.90 1321.55 74.41 o 4 3 1 8610.81 9242.48 456.80 o 5 3 1 913.04 983.39 44.45 o 6 3 1 4190.90 4075.71 54.22 o 7 3 1 1475.08 1491.34 34.21 o 8 3 1 2625.80 2590.00 47.65 o 9 3 1 2.53 10.45 6.80 o 10 3 1 1598.85 1652.62 42.83 o 11 3 1 189.50 233.22 26.54 o 12 3 1 23.55 26.54 16.59 o -12 4 1 3.93 15.26 15.59 o -11 4 1 500.54 516.86 37.49 o -10 4 1 53.82 60.61 10.15 o -9 4 1 1116.50 1171.90 32.33 o -8 4 1 92.01 81.52 8.26 o -7 4 1 2042.53 1896.90 34.26 o -6 4 1 379.28 356.81 12.89 o -5 4 1 10407.16 10837.13 256.42 o -4 4 1 594.45 583.64 9.74 o -3 4 1 16884.07 16443.22 401.78 o -2 4 1 1535.21 1402.67 33.90 o -1 4 1 80.07 67.70 5.85 o 0 4 1 2393.15 2497.25 48.44 o 1 4 1 6754.39 6430.01 79.38 o 2 4 1 557.53 460.24 9.48 o 3 4 1 1298.14 1437.61 41.41 o 4 4 1 706.33 694.69 25.33 o 5 4 1 19918.27 20350.04 227.08 o 6 4 1 216.86 212.02 13.47 o 7 4 1 437.96 405.02 18.93 o 8 4 1 659.42 614.92 24.37 o 9 4 1 2977.00 3097.21 124.90 o 10 4 1 460.81 434.59 34.17 o 11 4 1 382.48 436.58 36.82 o -11 5 1 19.68 25.54 14.60 o -10 5 1 128.07 120.11 13.55 o -9 5 1 69.38 82.29 10.76 o -8 5 1 3081.71 3088.26 56.01 o -7 5 1 103.01 94.95 10.44 o -6 5 1 49.00 75.74 13.32 o -5 5 1 562.37 536.15 14.97 o -4 5 1 9796.37 9113.06 135.03 o -3 5 1 1600.24 1616.99 35.67 o -2 5 1 179.11 144.23 7.31 o -1 5 1 3155.13 3022.98 59.55 o 0 5 1 11839.96 11524.06 83.39 o 1 5 1 241.95 234.63 9.03 o 2 5 1 8755.12 8968.01 135.24 o 3 5 1 10.17 7.21 3.54 o 4 5 1 2295.59 2176.70 39.20 o 5 5 1 318.83 273.99 33.84 o 6 5 1 1749.10 1575.72 52.91 o 7 5 1 1420.67 1407.26 36.82 o 8 5 1 1889.14 1762.17 65.19 o 9 5 1 57.86 64.76 10.52 o 10 5 1 1841.11 1979.80 71.33 o 11 5 1 302.14 339.05 34.50 o -11 6 1 284.99 314.50 33.84 o -10 6 1 367.59 443.49 24.65 o -9 6 1 1519.02 1554.56 50.59 o -8 6 1 144.89 115.01 12.55 o -7 6 1 1909.09 1747.85 86.42 o -6 6 1 903.29 858.56 28.48 o -5 6 1 1812.63 1604.39 37.18 o -4 6 1 745.50 624.88 22.40 o -3 6 1 6234.24 6159.17 51.14 o -2 6 1 3928.62 3853.53 159.40 o -1 6 1 281.39 231.51 12.27 o 0 6 1 414.34 372.04 24.55 o 1 6 1 8058.69 7809.87 199.88 o 2 6 1 447.00 403.61 12.90 o 3 6 1 28.34 33.43 5.05 o 4 6 1 1.55 2.40 4.10 o 5 6 1 4010.49 3768.48 58.53 o 6 6 1 664.69 613.45 24.49 o 7 6 1 10.80 21.26 12.61 o 8 6 1 678.47 621.71 27.21 o 9 6 1 1548.92 1623.62 45.44 o 10 6 1 103.31 100.75 13.36 o -10 7 1 383.94 365.56 23.87 o -9 7 1 151.44 168.15 23.39 o -8 7 1 2121.42 2108.80 51.13 o -7 7 1 47.70 34.87 9.37 o -6 7 1 165.19 166.96 14.76 o -5 7 1 513.39 458.71 21.23 o -4 7 1 2874.79 2709.14 116.78 o -3 7 1 1335.72 1323.34 47.77 o -2 7 1 959.41 976.58 25.78 o -1 7 1 1626.31 1559.66 32.62 o 0 7 1 8193.74 8217.79 268.88 o 1 7 1 196.06 178.52 12.07 o 2 7 1 960.21 879.62 62.44 o 3 7 1 2319.69 2136.94 42.69 o 4 7 1 1200.38 1042.62 30.96 o 5 7 1 62.07 45.63 8.41 o 6 7 1 1259.20 1128.77 34.94 o 7 7 1 1276.36 1218.14 38.00 o 8 7 1 232.58 214.33 17.18 o 9 7 1 155.55 191.72 17.48 o 10 7 1 883.66 964.69 46.28 o -9 8 1 524.47 539.17 28.57 o -8 8 1 2.37 14.10 7.63 o -7 8 1 614.09 577.28 32.35 o -6 8 1 1521.64 1471.40 47.61 o -5 8 1 309.49 250.11 17.12 o -4 8 1 459.66 436.58 30.85 o -3 8 1 1925.77 1785.47 59.05 o -2 8 1 1106.41 1105.17 51.75 o -1 8 1 22.06 20.02 6.99 o 0 8 1 75.10 64.62 9.50 o 1 8 1 4739.41 4643.43 186.28 o 2 8 1 920.65 917.08 63.53 o 3 8 1 111.84 97.97 10.89 o 4 8 1 2279.86 2224.21 48.20 o 5 8 1 517.34 506.24 24.04 o 6 8 1 1070.44 1040.82 35.42 o 7 8 1 127.10 110.98 12.66 o 8 8 1 150.84 173.81 16.18 o 9 8 1 890.56 911.52 37.45 o -8 9 1 1705.99 1708.29 53.91 o -7 9 1 547.62 598.63 28.97 o -6 9 1 1.55 7.28 10.28 o -5 9 1 389.22 320.47 28.86 o -4 9 1 2184.10 2079.40 69.67 o -3 9 1 1446.58 1411.26 55.73 o -2 9 1 419.66 425.63 30.19 o -1 9 1 976.33 940.54 29.19 o 0 9 1 1534.13 1478.72 50.76 o 1 9 1 1977.45 2033.82 43.12 o 2 9 1 669.27 589.52 35.50 o 3 9 1 3765.45 3659.18 90.90 o 4 9 1 1224.49 1172.48 37.06 o 5 9 1 26.69 29.31 8.33 o 6 9 1 617.18 605.62 44.29 o 7 9 1 1278.85 1289.33 42.92 o 8 9 1 100.73 98.26 13.60 o -7 10 1 37.06 33.17 12.61 o -6 10 1 777.13 828.04 49.76 o -5 10 1 763.67 687.05 44.12 o -4 10 1 206.62 181.13 23.22 o -3 10 1 1762.00 1776.18 66.02 o -2 10 1 514.97 534.45 35.83 o -1 10 1 98.44 118.07 12.67 o 0 10 1 491.85 495.59 23.21 o 1 10 1 1928.11 1891.56 44.31 o 2 10 1 1086.39 1044.34 49.76 o 3 10 1 197.08 177.82 22.89 o 4 10 1 625.60 657.86 42.13 o 5 10 1 1217.18 1212.87 58.72 o 6 10 1 142.94 140.77 15.77 o 7 10 1 128.28 140.66 15.71 o -6 11 1 14.67 16.92 18.25 o -5 11 1 343.91 358.29 34.83 o -4 11 1 946.84 913.63 52.42 o -3 11 1 116.54 115.78 20.24 o -2 11 1 287.11 265.40 26.87 o -1 11 1 429.32 471.75 34.83 o 0 11 1 220.79 245.03 17.70 o 1 11 1 62.55 68.01 15.92 o 2 11 1 238.67 225.26 26.54 o 3 11 1 1412.14 1493.86 64.69 o 4 11 1 322.69 314.83 33.17 o 5 11 1 36.96 44.12 17.91 o -3 12 1 91.96 101.18 23.22 o -2 12 1 806.03 902.35 52.08 o -1 12 1 34.74 40.14 15.59 o 1 12 1 402.17 424.64 36.16 o 2 12 1 553.81 574.59 43.13 o 3 12 1 21.29 8.96 17.91 o -10 0 2 205.84 198.72 20.24 o -8 0 2 6261.10 6590.84 97.87 o -6 0 2 8970.17 9603.28 157.91 o -4 0 2 9080.09 9124.69 58.55 o -2 0 2 58.86 55.73 4.07 o 0 0 2 14163.04 16445.42 120.76 o 2 0 2 4744.71 5061.81 53.41 o 4 0 2 3238.51 3895.39 52.75 o 6 0 2 9149.90 9959.06 628.99 o 8 0 2 416.52 435.25 27.87 o 10 0 2 5276.79 5353.09 111.80 o 12 0 2 59.59 50.09 15.59 o -13 1 2 382.22 384.83 37.49 o -12 1 2 34.79 26.87 12.61 o -11 1 2 1563.76 1680.97 60.05 o -10 1 2 118.93 121.75 17.25 o -9 1 2 1634.62 1647.88 59.22 o -8 1 2 815.60 816.42 23.66 o -7 1 2 17380.41 18355.84 181.93 o -6 1 2 942.94 979.04 17.12 o -5 1 2 44.28 65.98 4.97 o -4 1 2 11.29 22.81 1.81 o -3 1 2 21761.30 22457.91 739.04 o -2 1 2 14632.31 14590.22 644.85 o -1 1 2 12568.90 12376.70 998.47 o 0 1 2 895.65 1025.13 14.30 o 1 1 2 62752.16 64219.98 876.35 o 2 1 2 2447.73 2696.84 126.45 o 3 1 2 1095.85 1266.41 42.96 o 4 1 2 4504.69 5347.73 152.00 o 5 1 2 5796.85 6093.61 117.38 o 6 1 2 0.01 5.96 3.89 o 7 1 2 4121.76 4126.69 148.43 o 8 1 2 177.15 180.41 17.42 o 9 1 2 2539.54 2566.20 50.90 o 10 1 2 83.61 93.03 11.61 o 11 1 2 2244.61 2261.73 53.58 o 12 1 2 15.21 46.09 11.38 o -12 2 2 1685.11 1855.43 108.15 o -11 2 2 0.06 9.93 7.73 o -10 2 2 1596.60 1643.00 97.87 o -9 2 2 537.99 535.73 18.99 o -8 2 2 4153.39 4067.51 165.65 o -7 2 2 94.23 82.90 8.77 o -6 2 2 5788.17 5748.93 227.92 o -5 2 2 651.22 692.20 15.05 o -4 2 2 13257.14 12860.47 120.12 o -3 2 2 161.85 184.59 8.49 o -2 2 2 10738.34 10551.21 554.54 o -1 2 2 1390.07 1285.04 72.45 o 0 2 2 1183.09 1348.58 64.36 o 1 2 2 1.47 11.97 2.27 o 2 2 2 8990.09 9501.48 417.14 o 3 2 2 231.45 225.42 14.74 o 4 2 2 6016.54 6951.89 378.41 o 5 2 2 163.21 241.82 17.04 o 6 2 2 12650.03 13210.34 166.87 o 7 2 2 21.42 27.92 6.56 o 8 2 2 80.47 76.79 9.26 o 9 2 2 1.22 24.88 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