#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224012.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_2224012_Fobs loop_ _publ_author_name 'Li, Xu' 'Lian, Qing-Yang' 'Meng, Qiu-Hui' 'Luo, Yi-Fan' 'Zeng, Rong-Hua' _publ_section_title ; Poly[(6-carboxypicolinato-\k^3^O^2^,N,O^6^)(\m~3~-pyridine-2,6-dicarboxylato-\k^5^O^2^,N,O^6^:O^2'^:O^6'^)dysprosium(III)] ; _journal_coeditor_code SJ2654 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1288 _journal_page_last m1289 _journal_volume 65 _journal_year 2009 _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 102.332 _cell_angle_gamma 90.000 _cell_length_a 12.2151 _cell_length_b 8.3703 _cell_length_c 13.4698 _exptl_crystal_F_000 940.00 _reflns_d_resolution_high 0.8348 _[local]_cod_data_source_file sj2654Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xx in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 461.52 _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 5684.39 5442.01 211.00 o 2 0 0 25849.79 24163.27 644.18 o 3 0 0 68994.87 55053.96 3119.57 o 4 0 0 981.60 853.52 59.14 o 5 0 0 42067.69 40035.21 1019.66 o 6 0 0 4992.08 5202.18 251.46 o 7 0 0 29671.41 30593.95 634.75 o 8 0 0 17722.80 18400.00 397.58 o 9 0 0 2120.21 2289.35 132.35 o 10 0 0 29405.93 29629.67 964.08 o 11 0 0 1434.47 1839.98 124.18 o 12 0 0 8520.43 9206.71 370.11 o 13 0 0 5746.93 6076.25 278.46 o 14 0 0 188.10 161.39 47.95 o 1 1 0 57979.11 49756.11 2079.94 o 2 1 0 17419.17 16811.57 213.95 o 3 1 0 41458.96 38754.08 1245.44 o 4 1 0 107219.14 86355.66 2004.56 o 5 1 0 232.62 280.28 14.90 o 6 1 0 48571.86 46844.27 671.62 o 7 1 0 16613.31 17411.92 267.12 o 8 1 0 10451.19 11343.77 219.74 o 9 1 0 11597.15 11823.38 231.40 o 10 1 0 175.22 121.56 57.17 o 11 1 0 19399.82 19941.72 484.54 o 12 1 0 8022.34 8485.11 246.21 o 13 1 0 1377.76 1373.11 79.22 o 14 1 0 10376.26 10734.35 303.93 o 0 2 0 40821.27 37334.06 823.95 o 1 2 0 14364.53 14899.76 190.49 o 2 2 0 41469.16 39396.48 685.99 o 3 2 0 14085.64 13227.45 399.96 o 4 2 0 16470.19 17581.21 229.47 o 5 2 0 48792.45 46706.13 668.16 o 6 2 0 2251.60 2110.88 48.32 o 7 2 0 20840.75 21813.61 615.34 o 8 2 0 23818.62 24734.11 374.08 o 9 2 0 491.49 572.95 26.66 o 10 2 0 25954.50 27455.67 635.52 o 11 2 0 2851.55 3174.30 153.60 o 12 2 0 3626.30 4018.52 248.58 o 13 2 0 8685.69 8901.86 641.84 o 14 2 0 57.81 101.94 28.86 o 1 3 0 46575.01 43906.25 618.99 o 2 3 0 28069.43 26688.12 339.23 o 3 3 0 25473.36 25605.34 404.72 o 4 3 0 37924.12 34653.30 716.58 o 5 3 0 2.34 115.25 13.16 o 6 3 0 38770.17 38513.87 494.31 o 7 3 0 7585.14 7940.92 136.80 o 8 3 0 3866.33 4095.93 84.00 o 9 3 0 18549.53 19164.00 417.46 o 10 3 0 67.85 98.51 17.97 o 11 3 0 11936.11 12234.62 408.27 o 12 3 0 5059.47 5903.04 378.28 o 13 3 0 2417.13 2519.60 212.81 o 0 4 0 103709.80 95454.09 1901.22 o 1 4 0 1709.34 1589.45 29.22 o 2 4 0 27088.68 26544.51 339.10 o 3 4 0 31192.82 31649.99 432.38 o 4 4 0 1399.00 1392.69 29.65 o 5 4 0 25323.00 25249.87 328.95 o 6 4 0 3611.41 3805.08 64.42 o 7 4 0 14262.96 14538.68 201.71 o 8 4 0 11166.22 11535.83 192.28 o 9 4 0 1936.70 2035.19 55.01 o 10 4 0 14903.75 15319.74 251.37 o 11 4 0 1760.16 1942.72 113.91 o 12 4 0 4358.81 4543.07 131.07 o 13 4 0 7253.35 7484.78 227.98 o 1 5 0 21849.72 21488.35 486.19 o 2 5 0 10499.59 10634.11 145.94 o 3 5 0 6304.03 6517.57 96.25 o 4 5 0 30991.57 31107.66 429.53 o 5 5 0 34.15 37.44 6.68 o 6 5 0 8244.58 8202.34 121.78 o 7 5 0 11206.21 11258.23 215.56 o 8 5 0 7222.85 6916.38 148.07 o 9 5 0 4384.62 4710.68 114.16 o 10 5 0 661.78 678.75 38.19 o 11 5 0 5542.08 5733.09 273.86 o 12 5 0 4334.66 4529.78 152.50 o 0 6 0 15552.37 15979.65 575.59 o 1 6 0 1484.03 1501.17 41.27 o 2 6 0 8367.20 8746.98 156.88 o 3 6 0 9691.16 9186.63 166.59 o 4 6 0 3116.71 3062.37 69.10 o 5 6 0 3881.61 3877.42 76.71 o 6 6 0 2069.42 2110.25 54.95 o 7 6 0 7755.40 8221.68 169.83 o 8 6 0 11723.17 11913.14 288.22 o 9 6 0 7.78 12.73 13.20 o 10 6 0 6259.07 6385.32 147.07 o 11 6 0 1885.04 1973.80 70.46 o 1 7 0 2649.49 2714.65 65.18 o 2 7 0 2195.49 2288.87 77.76 o 3 7 0 8996.11 9324.24 170.69 o 4 7 0 13212.06 13006.75 243.99 o 5 7 0 56.95 83.92 20.53 o 6 7 0 9196.17 9077.19 214.28 o 7 7 0 1991.30 2065.94 76.36 o 8 7 0 963.38 980.61 51.17 o 9 7 0 6468.80 6364.88 170.24 o 10 7 0 75.65 66.16 21.43 o 0 8 0 10247.03 10141.15 326.70 o 1 8 0 2791.70 2933.44 89.93 o 2 8 0 5689.06 5480.51 141.68 o 3 8 0 5373.15 5546.03 143.43 o 4 8 0 51.54 47.56 12.02 o 5 8 0 2517.92 2567.62 68.41 o 6 8 0 209.24 198.59 26.98 o 7 8 0 3076.71 3180.64 104.07 o 8 8 0 4124.96 4349.82 130.68 o 1 9 0 4290.60 4186.30 121.27 o 2 9 0 910.93 958.46 49.22 o 3 9 0 374.97 354.01 31.81 o 4 9 0 3990.35 4044.90 119.00 o 5 9 0 518.59 660.82 67.46 o 6 9 0 989.72 878.17 75.63 o 0 10 0 1121.68 1157.99 82.43 o 1 10 0 83.68 109.95 24.10 o -14 1 1 826.92 891.10 66.73 o -13 1 1 23.90 42.05 36.00 o -12 1 1 843.67 863.60 61.26 o -11 1 1 283.82 355.36 53.69 o -10 1 1 265.71 282.07 25.65 o -9 1 1 179.60 186.07 20.44 o -8 1 1 627.09 749.67 34.73 o -7 1 1 67.74 77.95 19.37 o -6 1 1 1723.09 2157.97 59.19 o -5 1 1 0.95 23.42 19.71 o -4 1 1 3076.58 3676.09 65.88 o -3 1 1 18006.69 17734.04 259.31 o -2 1 1 1813.71 1854.86 29.16 o -1 1 1 907.16 865.17 17.75 o 0 1 1 2743.13 3021.60 52.79 o 1 1 1 4444.28 4577.71 61.07 o 2 1 1 1108.64 1190.43 26.49 o 3 1 1 72.84 101.00 12.40 o 4 1 1 30.13 101.32 15.28 o 5 1 1 2301.10 2515.72 75.56 o 6 1 1 1428.29 1477.56 37.23 o 7 1 1 0.36 -0.55 4.71 o 8 1 1 1048.94 1096.99 35.10 o 9 1 1 106.91 130.01 26.47 o 10 1 1 2150.00 2387.52 99.88 o 11 1 1 222.40 296.15 39.21 o 12 1 1 117.13 104.75 29.12 o 13 1 1 1.62 41.84 21.84 o 14 1 1 89.07 122.75 32.34 o -14 2 1 75.16 64.38 34.41 o -13 2 1 1297.51 1373.76 79.42 o -12 2 1 181.02 229.77 44.69 o -11 2 1 828.14 911.55 64.58 o -10 2 1 246.61 277.53 25.57 o -9 2 1 22.94 23.24 11.59 o -8 2 1 1815.14 1810.68 47.55 o -7 2 1 348.02 445.68 21.42 o -6 2 1 3922.91 4185.92 79.03 o -5 2 1 11.43 39.49 7.95 o -4 2 1 656.03 761.21 18.65 o -3 2 1 8019.16 8426.32 127.99 o -2 2 1 7363.39 7968.91 106.20 o -1 2 1 196.80 216.06 17.81 o 0 2 1 185.61 169.31 7.96 o 1 2 1 3139.38 3033.53 44.32 o 2 2 1 3172.68 3228.39 58.38 o 3 2 1 1091.23 1190.85 34.78 o 4 2 1 2057.35 2063.28 35.58 o 5 2 1 55.97 91.56 12.08 o 6 2 1 936.19 1067.26 31.31 o 7 2 1 1839.91 1932.17 101.71 o 8 2 1 246.24 258.97 18.20 o 9 2 1 753.01 824.01 31.97 o 10 2 1 432.90 407.04 30.13 o 11 2 1 16.38 36.80 18.93 o 12 2 1 835.36 878.69 145.58 o 13 2 1 277.92 334.28 49.61 o -13 3 1 55.41 54.97 24.06 o -12 3 1 904.88 1006.31 64.98 o -11 3 1 126.94 162.76 44.14 o -10 3 1 3810.89 4100.50 156.81 o -9 3 1 5372.49 5729.77 110.82 o -8 3 1 52.02 68.68 11.62 o -7 3 1 7314.11 7656.74 140.48 o -6 3 1 3598.86 3856.41 76.19 o -5 3 1 45.90 33.85 5.72 o -4 3 1 11937.38 12692.36 282.15 o -3 3 1 641.48 684.85 17.00 o -2 3 1 6105.18 6310.25 87.35 o -1 3 1 20.14 44.16 6.99 o 0 3 1 21.17 76.63 24.30 o 1 3 1 2214.84 1951.27 44.22 o 2 3 1 12.48 6.41 3.51 o 3 3 1 7089.86 7429.18 123.53 o 4 3 1 3768.41 3864.73 62.11 o 5 3 1 3158.89 3342.54 55.26 o 6 3 1 1560.81 1451.82 31.29 o 7 3 1 11.00 10.99 7.27 o 8 3 1 2644.48 2826.71 64.87 o 9 3 1 2772.50 2891.95 68.27 o 10 3 1 542.73 514.29 33.08 o 11 3 1 629.62 687.94 57.73 o 12 3 1 8.49 20.64 13.44 o 13 3 1 1326.34 1380.69 207.37 o -13 4 1 2257.76 2361.67 105.61 o -12 4 1 56.39 93.47 42.35 o -11 4 1 2104.98 2158.26 60.89 o -10 4 1 1958.42 2072.62 57.79 o -9 4 1 2684.30 2927.86 69.36 o -8 4 1 6516.85 6893.86 125.98 o -7 4 1 1070.45 1176.96 29.99 o -6 4 1 2399.28 2506.47 47.49 o -5 4 1 1890.02 1954.06 51.18 o -4 4 1 427.99 436.13 15.26 o -3 4 1 10484.79 10726.80 146.25 o -2 4 1 180.00 215.02 15.02 o -1 4 1 1593.56 1460.68 38.67 o 0 4 1 433.79 430.72 15.24 o 1 4 1 15.87 10.90 4.45 o 2 4 1 9064.00 8800.32 121.08 o 3 4 1 1206.94 1143.47 25.16 o 4 4 1 1510.79 1556.09 31.86 o 5 4 1 1822.84 1669.73 34.57 o 6 4 1 299.35 308.25 14.04 o 7 4 1 3936.99 4155.40 83.47 o 8 4 1 2712.82 2718.96 73.83 o 9 4 1 1170.13 1134.64 39.37 o 10 4 1 1208.59 1310.33 44.37 o 11 4 1 41.35 47.64 15.04 o 12 4 1 1783.88 1787.07 68.08 o -12 5 1 5051.69 4869.62 416.85 o -11 5 1 643.34 709.84 40.56 o -10 5 1 727.85 726.09 46.94 o -9 5 1 2947.99 2952.64 112.75 o -8 5 1 13.18 23.21 20.12 o -7 5 1 4244.07 4193.49 82.05 o -6 5 1 179.58 207.35 15.14 o -5 5 1 4853.76 4929.60 129.02 o -4 5 1 6367.59 6557.13 110.91 o -3 5 1 99.50 123.45 11.00 o -2 5 1 7858.31 8014.13 127.20 o -1 5 1 3119.62 2848.83 58.03 o 0 5 1 777.54 725.54 25.33 o 1 5 1 6655.88 6584.87 94.90 o 2 5 1 131.75 155.97 9.60 o 3 5 1 5643.00 5835.35 87.47 o 4 5 1 2839.21 2951.84 64.13 o 5 5 1 600.11 634.13 27.79 o 6 5 1 4863.75 4852.43 92.91 o 7 5 1 41.11 63.89 11.19 o 8 5 1 2789.52 2836.28 66.87 o 9 5 1 2209.42 2360.79 67.26 o 10 5 1 16.51 34.84 13.66 o 11 5 1 3678.66 3725.28 225.52 o 12 5 1 495.41 530.76 50.26 o -11 6 1 4055.20 4051.75 110.44 o -10 6 1 2127.60 2158.40 82.36 o -9 6 1 261.02 301.28 28.14 o -8 6 1 7964.04 8015.75 169.66 o -7 6 1 1685.74 1818.16 48.22 o -6 6 1 4220.51 4343.77 85.28 o -5 6 1 1224.13 1265.44 37.09 o -4 6 1 2050.90 2189.18 50.86 o -3 6 1 5549.23 5645.59 99.35 o -2 6 1 2413.67 2386.41 56.05 o -1 6 1 9714.94 9406.79 302.38 o 0 6 1 9315.69 9395.27 165.35 o 1 6 1 1599.73 1651.73 44.54 o 2 6 1 9634.14 9374.29 213.22 o 3 6 1 4918.17 4810.41 96.66 o 4 6 1 3882.66 3909.36 88.60 o 5 6 1 4007.39 3975.90 85.11 o 6 6 1 165.13 149.64 21.11 o 7 6 1 10237.02 9973.72 230.89 o 8 6 1 2742.39 2693.58 77.71 o 9 6 1 1325.48 1304.42 52.34 o 10 6 1 3974.84 3942.37 139.43 o 11 6 1 79.83 87.99 35.85 o -10 7 1 3431.10 3498.71 160.86 o -9 7 1 6585.84 6659.74 174.95 o -8 7 1 37.74 66.53 18.51 o -7 7 1 8368.58 8274.03 199.80 o -6 7 1 6536.53 6469.15 195.00 o -5 7 1 1470.18 1499.05 46.15 o -4 7 1 15813.60 15170.42 261.60 o -3 7 1 7.29 27.12 14.45 o -2 7 1 4798.31 4817.84 98.89 o -1 7 1 4172.64 4125.99 149.82 o 0 7 1 1505.60 1538.83 68.92 o 1 7 1 8005.65 7844.97 147.26 o 2 7 1 325.07 305.39 23.75 o 3 7 1 6912.23 6717.47 130.67 o 4 7 1 9122.86 8962.44 166.87 o 5 7 1 2564.52 2622.96 66.41 o 6 7 1 9518.08 9557.83 225.31 o 7 7 1 422.78 464.09 37.16 o 8 7 1 4132.98 4362.02 177.27 o 9 7 1 3776.11 3659.42 116.56 o 10 7 1 127.41 135.18 27.27 o -8 8 1 6214.26 6221.60 242.91 o -7 8 1 222.72 277.55 46.59 o -6 8 1 6264.59 6251.65 159.90 o -5 8 1 7046.79 6643.00 166.08 o -4 8 1 148.66 147.35 23.82 o -3 8 1 10702.71 10598.91 488.85 o -2 8 1 4478.19 4322.48 118.50 o -1 8 1 1306.78 1328.47 44.96 o 0 8 1 8268.04 7754.93 154.63 o 1 8 1 255.44 209.29 19.48 o 2 8 1 5980.82 6136.35 125.16 o 3 8 1 2099.19 2136.64 59.56 o 4 8 1 3034.01 3101.24 77.00 o 5 8 1 5542.27 5265.27 144.01 o 6 8 1 20.41 50.75 18.02 o 7 8 1 4136.43 4173.69 127.08 o 8 8 1 3350.17 3360.67 112.26 o -6 9 1 3336.46 3274.91 157.91 o -5 9 1 1405.91 1423.12 82.13 o -4 9 1 4949.98 4806.34 134.41 o -3 9 1 84.12 79.99 18.76 o -2 9 1 7788.81 7738.71 191.74 o -1 9 1 3282.23 3277.43 102.44 o 0 9 1 1929.84 1838.84 71.16 o 1 9 1 10152.12 10117.58 237.25 o 2 9 1 2100.26 2005.55 74.93 o 3 9 1 4170.22 4239.30 155.18 o 4 9 1 6010.23 5959.18 235.65 o 5 9 1 504.60 451.64 58.38 o 6 9 1 8625.70 8782.30 322.02 o 0 10 1 9485.69 9134.12 224.97 o -14 0 2 5799.69 6077.16 282.24 o -13 0 2 13701.73 14402.68 532.26 o -12 0 2 119.25 172.58 49.46 o -11 0 2 17539.29 18644.39 646.30 o -10 0 2 8847.34 8871.83 218.12 o -9 0 2 10356.87 10504.94 247.95 o -8 0 2 25402.66 25646.00 837.63 o -7 0 2 706.34 809.20 75.47 o -6 0 2 45122.50 43603.86 1350.23 o -5 0 2 12465.43 12509.91 428.65 o -4 0 2 734.86 611.21 57.02 o -3 0 2 13142.84 12805.61 415.79 o -2 0 2 656.37 737.35 40.84 o -1 0 2 76055.75 62769.30 1860.25 o 0 0 2 31070.27 30858.75 917.19 o 1 0 2 29718.76 27257.47 703.62 o 2 0 2 26008.52 24324.30 690.47 o 3 0 2 616.66 660.32 22.33 o 4 0 2 18420.69 17827.16 340.07 o 5 0 2 23130.48 22789.98 694.95 o 6 0 2 5243.75 5373.20 103.09 o 7 0 2 35073.77 32391.33 1696.14 o 8 0 2 2325.19 2333.82 130.83 o 9 0 2 20706.78 20481.80 690.31 o 10 0 2 15845.53 17000.88 595.93 o 11 0 2 1054.55 1367.47 108.15 o 12 0 2 15490.84 16178.38 588.37 o 13 0 2 1749.43 1794.76 134.92 o -14 1 2 3371.73 3541.57 139.63 o -13 1 2 5010.10 5159.50 174.80 o -12 1 2 16120.54 16460.63 415.79 o -11 1 2 957.19 1052.11 47.13 o -10 1 2 16466.75 16950.39 334.34 o -9 1 2 9535.13 10007.82 203.24 o -8 1 2 1013.13 1081.66 43.10 o -7 1 2 20101.18 19909.54 360.73 o -6 1 2 2942.49 2893.72 73.65 o -5 1 2 42269.71 39812.59 811.01 o -4 1 2 13795.07 12939.52 234.26 o -3 1 2 18092.63 17939.70 357.18 o -2 1 2 33562.98 32520.09 463.08 o -1 1 2 12783.60 13003.65 220.97 o 0 1 2 31139.62 29803.68 506.67 o 1 1 2 18223.61 18296.80 225.60 o 2 1 2 1668.75 1772.79 28.83 o 3 1 2 25474.35 23047.92 469.96 o 4 1 2 15683.78 14910.11 360.14 o 5 1 2 25976.92 25643.86 779.63 o 6 1 2 28987.96 28637.45 657.95 o 7 1 2 8.19 38.74 14.53 o 8 1 2 12535.93 12560.66 241.17 o 9 1 2 8065.52 8035.31 201.44 o 10 1 2 6557.75 6818.13 394.84 o 11 1 2 14772.50 15176.98 388.57 o 12 1 2 410.19 464.92 82.81 o 13 1 2 8872.98 9864.18 285.58 o -14 2 2 4627.93 4817.33 362.17 o -13 2 2 4184.61 4430.98 157.94 o -12 2 2 32.48 51.02 22.38 o -11 2 2 18525.75 19239.36 363.10 o -10 2 2 678.57 838.87 42.75 o -9 2 2 10914.81 11497.56 229.59 o -8 2 2 16908.22 16732.69 312.95 o -7 2 2 7301.09 7796.59 161.59 o -6 2 2 37025.82 35856.77 520.87 o -5 2 2 20078.94 20536.13 388.97 o -4 2 2 5678.93 5358.67 78.65 o -3 2 2 25221.95 24285.21 309.41 o -2 2 2 33.62 38.19 7.03 o -1 2 2 19780.79 19267.16 270.38 o 0 2 2 10625.42 10473.95 174.92 o 1 2 2 7253.34 7008.34 93.25 o 2 2 2 33953.48 32116.74 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