#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205286.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_2205286_Fobs loop_ _publ_author_name 'Xiao, Hong-Ping' 'Cheng, Ya-Qian' 'Li, Xin-Hua' _publ_section_title ; catena-Poly[[(2,2'-bipyridine)nickel(II)]-\m-4,4'-oxydibenzoato] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m469 _journal_page_last m470 _journal_volume 61 _journal_year 2005 _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 92.026 _cell_angle_gamma 90.000 _cell_length_a 12.2223 _cell_length_b 15.0170 _cell_length_c 11.3182 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file is6048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.64 _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 23268.54 18912.17 846.60 o 2 0 0 0.33 3.98 2.38 o 3 0 0 10.41 11.16 4.43 o 4 0 0 41.98 53.26 12.62 o 5 0 0 295.16 275.75 23.86 o 6 0 0 1766.97 1995.68 100.68 o 7 0 0 2457.18 2593.66 129.09 o 8 0 0 5072.28 5013.54 232.55 o 9 0 0 3412.06 3296.93 164.88 o 10 0 0 334.05 358.86 43.05 o 11 0 0 108.83 83.26 25.50 o 12 0 0 882.63 940.74 73.41 o 13 0 0 516.32 559.41 63.06 o 14 0 0 103.75 114.26 33.14 o 1 1 0 121.22 96.61 4.74 o 2 1 0 293.17 287.91 8.66 o 3 1 0 4784.94 4810.23 102.62 o 4 1 0 30.58 29.38 4.43 o 5 1 0 17.30 14.56 3.88 o 6 1 0 1122.98 1182.69 68.32 o 7 1 0 4184.60 4311.62 115.25 o 8 1 0 385.25 384.85 31.44 o 9 1 0 257.45 214.46 23.23 o 10 1 0 92.28 99.64 17.75 o 11 1 0 369.40 364.27 33.30 o 12 1 0 27.69 17.26 12.97 o 13 1 0 18.07 8.19 14.84 o 14 1 0 31.23 19.58 16.14 o 0 2 0 14242.80 14635.55 605.49 o 1 2 0 7400.39 7790.73 145.59 o 2 2 0 1338.96 1371.72 27.93 o 3 2 0 236.99 250.20 9.21 o 4 2 0 612.73 648.57 18.84 o 5 2 0 2303.43 2381.31 55.85 o 6 2 0 1761.47 1846.53 46.35 o 7 2 0 189.81 208.05 13.51 o 8 2 0 1248.82 1103.67 56.67 o 9 2 0 342.25 341.46 28.07 o 10 2 0 433.84 458.63 40.94 o 11 2 0 1.28 0.00 10.83 o 12 2 0 175.15 177.82 25.60 o 13 2 0 509.53 510.00 42.48 o 14 2 0 84.98 116.63 23.90 o 1 3 0 33143.33 32457.18 760.07 o 2 3 0 1762.02 1937.66 38.78 o 3 3 0 1557.57 1744.69 36.09 o 4 3 0 1425.12 1395.52 30.72 o 5 3 0 2443.01 2571.52 60.02 o 6 3 0 3897.77 4010.35 90.78 o 7 3 0 2656.30 2674.17 65.04 o 8 3 0 1987.32 1978.44 52.13 o 9 3 0 35.80 39.04 9.77 o 10 3 0 261.30 263.62 29.78 o 11 3 0 472.65 403.92 34.09 o 12 3 0 179.90 203.74 26.51 o 13 3 0 6.03 45.01 24.43 o 14 3 0 266.59 299.54 34.09 o 0 4 0 18.26 17.01 4.64 o 1 4 0 3060.00 3160.55 68.04 o 2 4 0 8600.23 9037.00 168.49 o 3 4 0 892.50 956.62 22.11 o 4 4 0 2188.53 2352.74 48.55 o 5 4 0 69.82 72.21 6.36 o 6 4 0 11.11 8.70 3.99 o 7 4 0 136.76 134.86 9.65 o 8 4 0 689.49 729.80 34.28 o 9 4 0 42.74 48.39 7.61 o 10 4 0 28.18 28.82 8.25 o 11 4 0 6.12 28.10 10.15 o 12 4 0 2.61 6.14 11.80 o 13 4 0 1.35 38.81 14.42 o 14 4 0 35.44 58.99 19.64 o 1 5 0 891.60 862.22 21.85 o 2 5 0 69.49 100.17 12.12 o 3 5 0 5151.79 5507.92 105.66 o 4 5 0 328.21 287.58 11.05 o 5 5 0 37.07 43.37 7.50 o 6 5 0 4580.94 4602.69 92.21 o 7 5 0 1881.62 1771.55 41.29 o 8 5 0 1325.07 1228.93 32.29 o 9 5 0 231.61 238.26 14.21 o 10 5 0 76.34 93.17 10.08 o 11 5 0 481.64 560.64 42.65 o 12 5 0 345.39 345.76 27.19 o 13 5 0 108.74 131.95 24.02 o 14 5 0 166.70 192.69 60.54 o 0 6 0 213.20 207.42 12.22 o 1 6 0 801.55 769.95 25.06 o 2 6 0 234.80 251.01 8.87 o 3 6 0 139.91 134.93 10.75 o 4 6 0 5236.28 5453.44 106.15 o 5 6 0 3099.06 3046.77 63.12 o 6 6 0 25.14 20.63 4.96 o 7 6 0 24.01 31.01 5.85 o 8 6 0 10.28 5.42 5.88 o 9 6 0 53.69 42.34 7.57 o 10 6 0 5.15 7.89 5.89 o 11 6 0 16.83 26.24 10.45 o 12 6 0 30.66 22.88 11.48 o 13 6 0 318.52 385.11 43.05 o 1 7 0 51.25 56.97 8.16 o 2 7 0 440.14 431.99 12.71 o 3 7 0 2827.02 2927.34 59.88 o 4 7 0 0.21 7.19 3.56 o 5 7 0 1115.42 1058.84 27.00 o 6 7 0 262.84 263.93 13.66 o 7 7 0 445.60 439.43 17.47 o 8 7 0 228.62 225.62 15.19 o 9 7 0 363.39 331.15 16.78 o 10 7 0 29.35 37.11 7.76 o 11 7 0 571.00 551.39 38.55 o 12 7 0 72.71 96.43 15.65 o 13 7 0 119.71 131.72 23.05 o 0 8 0 11263.32 11551.20 341.42 o 1 8 0 1523.39 1485.61 36.97 o 2 8 0 544.16 567.28 15.67 o 3 8 0 432.03 425.40 20.12 o 4 8 0 4218.02 4193.21 84.36 o 5 8 0 4019.63 3770.70 77.53 o 6 8 0 595.09 559.86 19.00 o 7 8 0 582.29 553.17 22.80 o 8 8 0 404.99 414.53 18.18 o 9 8 0 254.41 278.13 21.71 o 10 8 0 140.88 170.41 13.67 o 11 8 0 67.87 101.67 13.65 o 12 8 0 851.05 861.71 76.07 o 13 8 0 267.65 269.35 45.77 o 1 9 0 121.50 123.25 8.36 o 2 9 0 16.26 28.62 4.17 o 3 9 0 347.56 367.11 13.76 o 4 9 0 248.94 245.48 19.59 o 5 9 0 7.65 16.09 5.12 o 6 9 0 623.60 656.01 31.31 o 7 9 0 315.10 325.63 15.87 o 8 9 0 2.19 7.26 6.23 o 9 9 0 1.88 0.29 6.87 o 10 9 0 1.62 21.59 27.05 o 11 9 0 1.34 21.86 34.94 o 12 9 0 62.95 73.35 24.74 o 0 10 0 3302.07 3242.58 156.17 o 1 10 0 2022.12 1926.03 58.64 o 2 10 0 895.14 918.41 32.71 o 3 10 0 383.37 395.29 22.28 o 4 10 0 545.08 532.32 21.11 o 5 10 0 1596.56 1628.98 44.70 o 6 10 0 95.99 101.54 14.88 o 7 10 0 562.01 542.01 24.20 o 8 10 0 348.23 354.22 36.39 o 9 10 0 223.18 244.20 21.34 o 10 10 0 259.75 274.05 29.48 o 11 10 0 18.84 16.98 14.22 o 12 10 0 125.48 85.34 29.42 o 1 11 0 993.99 957.57 45.51 o 2 11 0 1600.08 1612.71 65.51 o 3 11 0 409.13 408.08 25.08 o 4 11 0 522.24 565.06 27.39 o 5 11 0 276.22 299.13 21.33 o 6 11 0 1880.09 1875.17 51.69 o 7 11 0 1231.16 1187.73 54.59 o 8 11 0 19.25 17.60 9.47 o 9 11 0 181.76 178.21 19.38 o 10 11 0 99.76 128.45 21.08 o 11 11 0 222.96 266.38 44.25 o 0 12 0 573.74 505.56 49.36 o 1 12 0 5.17 0.00 8.93 o 2 12 0 22.79 40.39 12.80 o 3 12 0 60.17 65.63 13.89 o 4 12 0 110.03 113.87 15.59 o 5 12 0 2.67 10.72 10.48 o 6 12 0 111.19 93.82 17.75 o 7 12 0 129.90 173.96 22.85 o 8 12 0 162.14 156.92 22.98 o 9 12 0 47.10 44.39 16.25 o 10 12 0 3.66 0.00 21.46 o 1 13 0 470.21 514.88 46.33 o 2 13 0 899.74 830.77 61.77 o 3 13 0 255.90 293.96 79.28 o 4 13 0 154.50 156.20 21.93 o 5 13 0 448.68 425.80 35.03 o 6 13 0 1135.20 1029.73 52.04 o 7 13 0 368.41 406.65 35.14 o 8 13 0 22.42 56.88 30.36 o 9 13 0 107.33 92.63 19.42 o 10 13 0 166.05 156.86 38.76 o 0 14 0 278.31 226.68 37.75 o 1 14 0 114.20 130.65 21.18 o 2 14 0 7.82 4.73 11.02 o 3 14 0 395.54 470.68 38.12 o 4 14 0 69.84 66.78 17.49 o 5 14 0 234.98 237.13 28.19 o 6 14 0 35.24 24.12 14.33 o 7 14 0 1.27 18.76 13.58 o 8 14 0 1.20 12.09 13.88 o 9 14 0 7.39 27.94 20.86 o 1 15 0 141.35 154.70 23.84 o 2 15 0 122.20 121.79 21.84 o 3 15 0 175.14 169.72 24.79 o 4 15 0 21.49 18.97 14.84 o 5 15 0 54.49 59.46 18.40 o 6 15 0 47.89 36.14 16.54 o 7 15 0 151.69 127.44 27.62 o 8 15 0 11.33 29.28 25.28 o 0 16 0 455.07 520.65 60.79 o 1 16 0 244.72 292.49 46.14 o 2 16 0 23.89 18.49 15.08 o 3 16 0 108.97 96.06 21.53 o 4 16 0 15.60 11.39 12.58 o 5 16 0 260.67 322.34 51.98 o 6 16 0 215.42 194.82 29.11 o 1 17 0 28.17 45.26 16.13 o 2 17 0 53.37 67.17 20.01 o 3 17 0 16.63 23.70 15.85 o 4 17 0 1.38 8.70 14.32 o 0 18 0 119.14 110.91 34.02 o 1 18 0 114.72 110.36 24.05 o -14 1 1 56.13 82.40 21.28 o -13 1 1 4.03 23.97 14.55 o -12 1 1 736.72 704.30 66.69 o -11 1 1 981.10 916.19 49.23 o -10 1 1 1211.48 1132.80 54.12 o -9 1 1 72.78 73.00 15.57 o -8 1 1 2827.18 2677.20 107.47 o -7 1 1 625.67 511.26 42.80 o -6 1 1 8.84 9.50 6.52 o -5 1 1 546.35 537.65 30.43 o -4 1 1 438.90 424.07 16.30 o -3 1 1 111.67 69.11 6.46 o -2 1 1 8020.22 8789.96 257.00 o -1 1 1 12904.24 12805.42 303.89 o 0 1 1 230.22 332.66 8.33 o 1 1 1 3632.34 4273.64 73.01 o 2 1 1 8014.92 8696.61 160.77 o 3 1 1 45.42 30.70 3.89 o 4 1 1 363.86 355.45 11.18 o 5 1 1 129.74 136.26 7.77 o 6 1 1 8920.27 9603.83 207.49 o 7 1 1 4236.86 4466.06 119.36 o 8 1 1 759.79 760.81 31.27 o 9 1 1 638.30 630.72 38.69 o 10 1 1 1505.25 1544.04 67.11 o 11 1 1 1012.78 990.20 51.55 o 12 1 1 879.66 894.96 53.26 o 13 1 1 3.54 4.77 14.84 o 14 1 1 133.68 175.00 28.82 o -14 2 1 136.53 114.15 24.59 o -13 2 1 197.78 209.30 28.15 o -12 2 1 2.34 19.54 13.77 o -11 2 1 36.78 56.70 17.11 o -10 2 1 187.89 200.86 24.13 o -9 2 1 2258.04 2229.97 85.08 o -8 2 1 821.68 723.52 36.94 o -7 2 1 0.22 0.00 5.89 o -6 2 1 603.47 594.15 19.91 o -5 2 1 12.40 12.20 3.84 o -4 2 1 724.75 726.45 20.54 o -3 2 1 2157.62 2203.56 49.60 o -2 2 1 5538.48 5513.47 104.67 o -1 2 1 30148.50 29479.70 538.91 o 0 2 1 17.04 17.13 2.59 o 1 2 1 3964.21 4447.86 92.59 o 2 2 1 1436.36 1468.83 29.60 o 3 2 1 37.86 48.71 3.85 o 4 2 1 290.39 255.32 8.95 o 5 2 1 19.34 21.50 4.45 o 6 2 1 17.97 25.37 5.00 o 7 2 1 1703.03 1704.36 44.52 o 8 2 1 2459.10 2165.21 118.03 o 9 2 1 541.99 544.86 29.14 o 10 2 1 1193.67 1162.95 44.89 o 11 2 1 0.54 3.18 10.98 o 12 2 1 47.75 58.40 23.07 o 13 2 1 45.05 76.79 33.49 o 14 2 1 15.08 24.25 15.63 o -14 3 1 9.40 27.25 15.86 o -13 3 1 32.75 54.63 17.33 o -12 3 1 21.34 58.56 16.47 o -11 3 1 344.74 404.56 122.56 o -10 3 1 684.36 626.33 55.45 o -9 3 1 10.65 7.92 8.56 o -8 3 1 160.10 153.63 14.66 o -7 3 1 335.19 307.73 15.75 o -6 3 1 232.16 299.25 14.41 o -5 3 1 273.22 264.79 13.83 o -4 3 1 54.83 43.51 5.20 o -3 3 1 3320.49 3504.12 68.36 o -2 3 1 4537.23 4767.93 83.31 o -1 3 1 983.22 968.46 23.00 o 0 3 1 2521.97 2441.25 61.20 o 1 3 1 5636.30 5879.90 122.48 o 2 3 1 35140.88 35700.27 651.84 o 3 3 1 1514.77 1602.79 33.40 o 4 3 1 3.42 0.00 3.42 o 5 3 1 1568.71 1619.73 38.15 o 6 3 1 1007.66 952.44 24.25 o 7 3 1 24.90 24.85 5.24 o 8 3 1 279.07 303.02 16.45 o 9 3 1 725.04 750.29 32.18 o 10 3 1 720.01 808.95 42.91 o 11 3 1 637.78 637.34 40.37 o 12 3 1 8.49 24.42 13.10 o 13 3 1 4.40 21.35 14.96 o 14 3 1 184.33 247.72 55.39 o -14 4 1 385.38 398.66 39.73 o -13 4 1 1010.75 1050.37 57.65 o -12 4 1 365.56 339.91 36.20 o -11 4 1 385.05 350.49 31.91 o -10 4 1 1325.96 1259.44 57.81 o -9 4 1 1882.22 1795.32 49.91 o -8 4 1 1616.02 1587.02 44.12 o -7 4 1 86.75 100.44 10.01 o -6 4 1 1604.90 1491.19 43.71 o -5 4 1 11205.90 11833.43 222.44 o -4 4 1 4971.17 5208.78 100.85 o -3 4 1 4516.14 4589.94 88.55 o -2 4 1 534.57 519.69 14.83 o -1 4 1 1760.22 1786.07 40.37 o 0 4 1 6908.76 7286.86 175.68 o 1 4 1 9285.87 9183.00 190.33 o 2 4 1 22837.31 23367.77 428.95 o 3 4 1 8485.00 9096.06 170.24 o 4 4 1 10781.96 11118.87 207.93 o 5 4 1 7722.34 8077.61 153.73 o 6 4 1 394.43 393.57 14.07 o 7 4 1 1136.39 1074.17 27.82 o 8 4 1 598.51 539.53 18.67 o 9 4 1 798.18 783.87 28.02 o 10 4 1 310.38 332.37 23.81 o 11 4 1 27.50 38.78 10.78 o 12 4 1 1169.07 1209.81 61.17 o 13 4 1 933.86 948.62 57.11 o 14 4 1 45.06 42.04 28.22 o -14 5 1 53.48 114.66 23.49 o -13 5 1 55.99 111.38 34.72 o -12 5 1 108.94 135.71 21.59 o -11 5 1 53.62 33.00 16.68 o -10 5 1 256.27 273.27 23.51 o -9 5 1 46.39 59.29 8.31 o -8 5 1 158.99 151.10 11.37 o -7 5 1 1290.28 1266.75 32.28 o -6 5 1 1463.94 1525.70 36.06 o -5 5 1 315.89 341.77 13.04 o -4 5 1 26.04 23.74 4.17 o -3 5 1 17.12 21.28 3.19 o -2 5 1 88.70 94.99 5.47 o -1 5 1 46.01 47.37 4.58 o 0 5 1 0.39 0.66 2.24 o 1 5 1 633.88 657.85 17.34 o 2 5 1 1217.55 1250.26 30.36 o 3 5 1 1909.86 1994.34 41.66 o 4 5 1 7.24 8.08 3.44 o 5 5 1 447.24 469.25 14.74 o 6 5 1 24.22 16.92 4.41 o 7 5 1 493.41 464.40 20.80 o 8 5 1 109.27 110.65 9.67 o 9 5 1 319.47 332.59 17.58 o 10 5 1 246.91 240.23 43.03 o 11 5 1 321.61 353.26 26.25 o 12 5 1 8.51 10.69 9.86 o 13 5 1 65.38 96.06 16.70 o 14 5 1 20.87 22.23 17.64 o -13 6 1 392.17 468.98 49.27 o -12 6 1 28.21 14.51 19.66 o -11 6 1 0.57 10.48 6.57 o -10 6 1 185.33 219.13 14.83 o -9 6 1 698.90 653.34 22.90 o -8 6 1 1280.85 1254.37 33.45 o -7 6 1 15.65 16.81 5.31 o -6 6 1 459.44 463.52 16.28 o -5 6 1 3440.59 3395.91 69.75 o -4 6 1 3699.18 3745.16 75.11 o -3 6 1 63.27 63.03 4.91 o -2 6 1 148.99 186.19 12.88 o -1 6 1 1088.88 1121.79 28.15 o 0 6 1 150.76 160.94 7.37 o 1 6 1 2035.31 2094.65 47.79 o 2 6 1 1914.87 1969.13 45.60 o 3 6 1 12442.08 13205.68 246.28 o 4 6 1 4773.84 4857.47 95.27 o 5 6 1 3854.45 4007.64 80.65 o 6 6 1 45.10 46.51 6.27 o 7 6 1 487.57 458.79 17.15 o 8 6 1 30.47 38.41 9.82 o 9 6 1 44.02 46.50 7.78 o 10 6 1 459.55 454.42 27.58 o 11 6 1 672.23 670.21 68.24 o 12 6 1 357.77 352.95 36.31 o 13 6 1 373.71 356.62 36.04 o -13 7 1 29.08 96.55 20.04 o -12 7 1 485.58 452.03 30.61 o -11 7 1 732.04 716.92 30.94 o -10 7 1 280.98 305.08 17.44 o -9 7 1 25.55 31.11 6.73 o -8 7 1 4.64 11.31 5.51 o -7 7 1 1813.05 1682.88 40.73 o -6 7 1 1269.91 1203.53 30.72 o -5 7 1 170.18 189.00 10.81 o -4 7 1 4476.47 4706.60 93.12 o -3 7 1 2396.22 2295.66 44.34 o -2 7 1 1866.10 1819.43 43.74 o -1 7 1 1199.97 1235.72 31.28 o 0 7 1 334.16 345.70 12.19 o 1 7 1 1018.46 979.12 22.09 o 2 7 1 6596.83 7023.58 149.37 o 3 7 1 2508.05 2553.90 53.18 o 4 7 1 142.33 169.85 10.63 o 5 7 1 3293.54 3286.15 68.04 o 6 7 1 1048.14 1002.96 26.76 o 7 7 1 414.90 408.94 16.79 o 8 7 1 14.13 17.75 5.86 o 9 7 1 650.29 630.04 25.50 o 10 7 1 515.56 551.22 32.28 o 11 7 1 1566.36 1502.58 55.03 o 12 7 1 166.48 187.00 21.45 o 13 7 1 26.29 59.33 17.35 o -13 8 1 83.45 80.71 24.24 o -12 8 1 178.68 154.66 19.44 o -11 8 1 102.67 128.19 14.16 o -10 8 1 1.11 0.00 6.98 o -9 8 1 6.67 4.57 5.74 o -8 8 1 8.34 7.22 5.45 o -7 8 1 704.45 646.38 30.28 o -6 8 1 480.72 471.55 17.77 o -5 8 1 56.16 67.78 7.16 o -4 8 1 126.60 153.42 9.20 o -3 8 1 215.48 244.52 9.85 o -2 8 1 110.27 100.77 7.72 o -1 8 1 87.24 89.93 6.80 o 0 8 1 11.65 17.25 3.78 o 1 8 1 514.06 503.95 13.48 o 2 8 1 315.21 375.23 13.54 o 3 8 1 52.90 58.11 5.81 o 4 8 1 154.33 159.13 10.30 o 5 8 1 150.89 132.79 9.22 o 6 8 1 147.25 148.40 10.23 o 7 8 1 68.03 69.02 8.25 o 8 8 1 476.38 516.99 20.35 o 9 8 1 21.29 20.10 7.90 o 10 8 1 8.87 7.77 8.90 o 11 8 1 38.42 68.41 16.25 o 12 8 1 34.25 63.48 36.36 o 13 8 1 131.81 133.29 27.90 o -12 9 1 290.89 276.28 31.12 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