#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228358.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228358_Fobs loop_ _publ_author_name 'Lv, Dong-Yu' 'Gao, Zhu-Qing' 'Gu, Jin-Zhong' _publ_section_title ; Poly[[triaqua(\m~3~-4-oxidopyridine-2,6-dicarboxylato)europium(III)] monohydrate] ; _journal_coeditor_code HB5735 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1694 _journal_page_last m1695 _journal_volume 66 _journal_year 2010 _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 104.890 _cell_angle_gamma 90.000 _cell_length_a 10.0041 _cell_length_b 7.5456 _cell_length_c 15.5282 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hb5735Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.85 _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 4 0 0 23165.47 24531.07 1322.36 o 6 0 0 16916.63 16487.30 670.87 o 8 0 0 21768.25 22662.29 922.52 o 10 0 0 14426.95 14795.47 850.72 o 1 1 0 16929.58 16655.62 1624.49 o 2 1 0 55.63 60.45 5.96 o 3 1 0 903.70 761.19 31.04 o 4 1 0 2284.31 2337.19 82.89 o 5 1 0 4169.75 3949.83 116.91 o 6 1 0 1013.75 1002.75 33.87 o 7 1 0 3393.64 3235.05 98.74 o 8 1 0 147.53 145.78 14.02 o 9 1 0 3152.98 3174.49 115.20 o 10 1 0 78.56 68.06 11.65 o 11 1 0 2285.35 2464.27 116.63 o 1 2 0 29041.35 29341.24 1568.08 o 2 2 0 34550.15 36458.79 2927.45 o 3 2 0 228.24 220.86 9.53 o 4 2 0 16166.49 15888.54 866.32 o 5 2 0 335.99 396.50 19.35 o 6 2 0 6356.36 6159.72 209.76 o 7 2 0 541.31 557.37 26.94 o 8 2 0 4571.46 4404.60 155.22 o 9 2 0 130.29 124.06 13.59 o 10 2 0 2453.06 2546.58 97.79 o 11 2 0 41.26 39.26 11.65 o 1 3 0 19588.75 17005.30 699.87 o 2 3 0 9244.24 9162.54 266.10 o 3 3 0 24860.08 25246.29 769.46 o 4 3 0 13.22 11.56 3.11 o 5 3 0 19830.18 19904.84 680.24 o 6 3 0 15.09 20.77 5.98 o 7 3 0 23193.06 24382.43 807.92 o 8 3 0 25.46 37.46 8.83 o 9 3 0 6401.96 6751.18 235.52 o 10 3 0 28.55 8.04 8.36 o 11 3 0 6358.46 6685.78 512.64 o 0 4 0 9029.79 8343.52 345.16 o 1 4 0 117.19 114.29 8.77 o 2 4 0 457.04 407.24 17.80 o 3 4 0 2280.97 2312.90 72.51 o 4 4 0 2746.80 2749.23 134.96 o 5 4 0 27.27 44.96 8.19 o 6 4 0 1744.82 1717.23 78.11 o 7 4 0 108.59 103.14 13.98 o 8 4 0 1494.62 1576.80 108.41 o 9 4 0 18.02 20.02 8.90 o 10 4 0 487.89 502.18 31.92 o 1 5 0 5805.10 5272.55 158.64 o 2 5 0 202.72 181.65 12.35 o 3 5 0 10532.58 10352.87 349.51 o 4 5 0 170.70 169.27 14.78 o 5 5 0 8813.96 9170.41 424.40 o 6 5 0 228.67 231.14 18.46 o 7 5 0 6790.97 7346.97 255.59 o 8 5 0 355.44 336.41 24.85 o 9 5 0 3516.56 3887.77 330.64 o 0 6 0 17476.67 16942.24 697.03 o 1 6 0 6.10 11.78 8.01 o 2 6 0 19199.69 18916.25 784.20 o 3 6 0 96.21 106.43 17.72 o 4 6 0 8864.74 9145.04 372.95 o 5 6 0 148.67 139.36 23.29 o 6 6 0 8723.16 9553.82 656.60 o 7 6 0 1.56 -8.49 9.15 o 8 6 0 7218.27 8119.86 726.01 o 1 7 0 588.98 615.54 33.09 o 2 7 0 16.26 16.41 9.28 o 3 7 0 25.42 28.52 9.51 o 4 7 0 43.61 37.77 15.21 o 5 7 0 110.16 101.68 14.97 o 6 7 0 36.61 28.37 10.05 o 7 7 0 477.36 478.67 72.66 o 0 8 0 7971.22 7886.40 471.14 o 1 8 0 20.29 22.53 12.91 o 2 8 0 5631.28 5621.29 301.28 o 3 8 0 12.86 -0.26 8.69 o 4 8 0 4395.21 4706.72 282.06 o 5 8 0 104.62 87.59 15.55 o 1 9 0 3972.41 3952.38 180.90 o 2 9 0 41.72 46.56 33.81 o -11 0 1 387.45 423.20 45.62 o -9 0 1 26.97 33.63 10.19 o -7 0 1 649.38 671.19 35.00 o -5 0 1 7510.07 7650.11 313.51 o -3 0 1 1650.83 1758.93 74.04 o 1 0 1 1209.18 1204.63 64.73 o 3 0 1 3735.73 3817.00 226.39 o 5 0 1 330.85 325.82 23.72 o 7 0 1 82.87 95.36 12.58 o 9 0 1 9.23 24.77 9.25 o 11 0 1 0.66 0.43 13.00 o -11 1 1 8227.19 8641.30 361.30 o -10 1 1 250.67 235.39 24.44 o -9 1 1 12819.31 13212.99 442.88 o -8 1 1 3.86 1.69 4.65 o -7 1 1 16165.04 16697.37 481.19 o -6 1 1 1807.35 1861.85 58.22 o -5 1 1 39721.54 45722.98 2432.54 o -4 1 1 3259.74 3597.30 105.74 o -3 1 1 18016.60 19030.48 1175.61 o -2 1 1 467.66 537.57 20.63 o -1 1 1 68042.20 60931.95 8032.09 o 0 1 1 873.78 900.33 35.07 o 1 1 1 48685.81 62959.25 7954.30 o 2 1 1 11492.81 12127.79 854.27 o 3 1 1 40833.09 46492.02 4409.25 o 4 1 1 59.44 54.94 9.58 o 5 1 1 20963.16 20630.45 1008.54 o 6 1 1 37.90 33.42 5.61 o 7 1 1 19509.75 19730.59 652.17 o 8 1 1 0.05 5.78 5.89 o 9 1 1 11871.44 12207.94 410.49 o 10 1 1 70.69 71.29 11.90 o 11 1 1 3826.20 3963.46 177.06 o -11 2 1 0.31 -8.89 6.96 o -10 2 1 4174.13 4490.08 219.22 o -9 2 1 6.05 2.75 5.60 o -8 2 1 8928.53 9210.12 312.17 o -7 2 1 497.24 478.53 28.64 o -6 2 1 24163.14 25550.54 908.54 o -5 2 1 135.37 151.23 15.31 o -4 2 1 17092.41 16841.97 556.26 o -3 2 1 26.88 27.04 4.47 o -2 2 1 14021.25 11938.36 693.89 o -1 2 1 161.33 191.48 8.54 o 0 2 1 15603.48 15273.40 437.75 o 1 2 1 3458.80 3619.14 106.47 o 2 2 1 51331.31 57791.00 6197.29 o 3 2 1 4798.40 5056.24 210.46 o 4 2 1 16311.41 16631.83 823.51 o 5 2 1 107.40 119.03 9.75 o 6 2 1 8470.90 8240.18 277.72 o 7 2 1 0.44 -1.11 3.84 o 8 2 1 7826.58 7889.46 269.56 o 9 2 1 122.54 106.83 12.69 o 10 2 1 6301.25 6301.57 221.31 o 11 2 1 5.57 -9.16 8.23 o -11 3 1 252.76 275.47 23.80 o -10 3 1 54.28 52.06 11.44 o -9 3 1 1044.46 1019.17 46.87 o -8 3 1 365.86 311.83 20.95 o -7 3 1 56.92 104.29 25.50 o -6 3 1 84.77 87.73 10.01 o -5 3 1 17.81 70.40 17.82 o -4 3 1 394.96 396.42 19.36 o -3 3 1 10497.15 10417.65 301.62 o -2 3 1 2775.95 2639.61 116.42 o -1 3 1 126.91 124.22 7.87 o 0 3 1 2761.77 2707.07 82.01 o 1 3 1 2515.74 2452.08 74.77 o 2 3 1 459.13 477.50 18.12 o 3 3 1 75.20 124.03 16.65 o 4 3 1 180.34 221.49 14.92 o 5 3 1 1154.28 1180.58 52.30 o 6 3 1 852.46 866.40 37.87 o 7 3 1 121.20 169.72 30.45 o 8 3 1 6.72 4.35 5.62 o 9 3 1 218.95 252.61 20.06 o 10 3 1 140.34 118.36 15.36 o -10 4 1 6029.71 6649.25 496.21 o -9 4 1 208.18 213.61 29.95 o -8 4 1 13508.15 14321.40 802.05 o -7 4 1 42.98 51.02 9.66 o -6 4 1 13733.29 14058.48 549.00 o -5 4 1 423.43 465.94 24.51 o -4 4 1 14870.60 14700.92 490.95 o -3 4 1 231.07 195.34 11.23 o -2 4 1 21698.09 19707.36 793.92 o -1 4 1 44.67 45.02 5.97 o 0 4 1 29222.73 26877.51 771.59 o 1 4 1 59.11 52.13 6.25 o 2 4 1 39437.93 39748.39 1441.11 o 3 4 1 3457.89 3478.36 105.97 o 4 4 1 9030.13 9180.30 310.55 o 5 4 1 2.38 -0.07 4.41 o 6 4 1 13642.48 13940.30 467.95 o 7 4 1 143.11 152.99 15.05 o 8 4 1 8263.80 8574.32 295.87 o 9 4 1 0.30 -1.66 6.77 o 10 4 1 6255.59 6726.59 350.51 o -9 5 1 5242.74 5684.66 477.75 o -8 5 1 288.42 235.24 34.73 o -7 5 1 4047.58 4511.80 330.71 o -6 5 1 12.09 29.96 11.25 o -5 5 1 7096.28 7051.06 662.46 o -4 5 1 543.83 593.83 40.10 o -3 5 1 8387.31 8293.19 342.99 o -2 5 1 252.07 283.42 17.53 o -1 5 1 6433.22 6188.85 184.72 o 0 5 1 15.34 12.28 4.95 o 1 5 1 17667.23 17304.56 500.24 o 2 5 1 418.42 397.82 18.70 o 3 5 1 12633.02 12692.58 425.85 o 4 5 1 1352.34 1323.31 79.22 o 5 5 1 6969.89 7176.19 247.16 o 6 5 1 114.83 128.66 14.13 o 7 5 1 6734.98 7191.21 250.69 o 8 5 1 2.80 -0.12 6.98 o 9 5 1 3985.20 4440.41 289.42 o -8 6 1 269.06 283.24 48.57 o -7 6 1 22.21 26.82 10.31 o -6 6 1 2012.78 2169.74 211.25 o -5 6 1 0.29 20.72 15.92 o -4 6 1 1420.37 1385.61 78.75 o -3 6 1 181.11 186.33 17.52 o -2 6 1 1884.31 1836.66 97.54 o -1 6 1 350.40 312.65 23.79 o 0 6 1 1294.86 1292.42 46.64 o 1 6 1 55.73 59.24 9.58 o 2 6 1 959.15 900.41 41.14 o 3 6 1 902.58 887.18 70.83 o 4 6 1 4923.69 4882.64 256.68 o 5 6 1 12.80 23.91 16.90 o 6 6 1 840.13 956.70 133.62 o 7 6 1 7.46 8.30 8.13 o 8 6 1 313.58 293.10 24.29 o -7 7 1 5426.59 5996.99 599.61 o -6 7 1 0.70 0.54 7.97 o -5 7 1 7487.11 8062.60 712.06 o -4 7 1 5.04 -3.01 6.83 o -3 7 1 10089.08 10534.60 618.60 o -2 7 1 9.74 6.05 7.90 o -1 7 1 11549.23 11869.78 505.53 o 0 7 1 537.82 498.36 28.55 o 1 7 1 13726.35 13788.60 464.06 o 2 7 1 48.62 41.11 14.42 o 3 7 1 8376.98 8331.51 402.71 o 4 7 1 34.70 36.99 10.75 o 5 7 1 13018.24 13127.65 647.08 o 6 7 1 34.72 45.46 21.47 o 7 7 1 5967.54 6610.88 540.81 o -5 8 1 331.25 287.61 45.73 o -4 8 1 2245.52 2333.94 150.62 o -3 8 1 1.71 5.93 9.42 o -2 8 1 2372.59 2500.94 158.47 o -1 8 1 0.28 -3.41 16.90 o 0 8 1 3157.13 3248.16 149.13 o 1 8 1 85.31 94.47 31.22 o 2 8 1 1941.52 1827.33 76.25 o 3 8 1 2.43 -5.54 8.42 o 4 8 1 1173.48 1244.23 57.49 o 5 8 1 326.58 304.28 25.56 o -2 9 1 13.90 8.92 13.70 o -1 9 1 1692.98 1685.77 104.03 o 0 9 1 167.33 167.27 26.68 o 1 9 1 719.57 717.44 84.68 o -10 0 2 10143.57 11288.66 653.00 o -8 0 2 20255.15 21388.15 870.57 o -6 0 2 40495.84 45751.05 2458.26 o -4 0 2 36660.63 39728.95 5969.79 o -2 0 2 37208.89 28367.57 1654.37 o 2 0 2 30874.67 32333.48 1300.38 o 4 0 2 31727.15 32848.98 1325.02 o 6 0 2 17090.88 17365.55 707.23 o 8 0 2 18658.61 19325.89 789.62 o 10 0 2 12134.55 12250.95 710.09 o -11 1 2 1715.21 1744.08 86.59 o -10 1 2 54.90 65.58 13.31 o -9 1 2 3022.64 3025.21 109.75 o -8 1 2 209.09 191.29 13.92 o -7 1 2 4339.65 4312.11 129.07 o -6 1 2 1215.20 1260.29 40.89 o -5 1 2 4986.15 4917.19 156.33 o -4 1 2 10.22 17.06 2.44 o -3 1 2 9244.66 8448.23 624.51 o -2 1 2 76.91 78.64 5.62 o -1 1 2 7970.51 7926.86 382.71 o 0 1 2 1088.13 1126.97 33.80 o 1 1 2 16043.36 16756.18 1526.33 o 2 1 2 2335.87 2312.35 112.10 o 3 1 2 20707.64 21053.71 1405.16 o 4 1 2 4486.24 4474.70 230.23 o 5 1 2 3630.32 3338.36 115.32 o 6 1 2 557.52 554.14 24.98 o 7 1 2 1387.70 1336.74 52.34 o 8 1 2 49.32 42.17 8.25 o 9 1 2 3570.56 3625.82 130.83 o 10 1 2 74.94 76.59 12.11 o 11 1 2 1738.66 1823.20 92.14 o -11 2 2 0.47 -4.16 7.80 o -10 2 2 3986.76 3999.88 471.34 o -9 2 2 6.06 7.08 6.19 o -8 2 2 5101.43 5185.27 180.38 o -7 2 2 210.01 235.50 15.62 o -6 2 2 8167.95 8062.69 271.51 o -5 2 2 109.86 113.52 10.17 o -4 2 2 30630.70 32544.42 2096.10 o -3 2 2 679.71 659.54 27.11 o -2 2 2 8875.11 7972.66 266.05 o -1 2 2 1122.69 1094.98 34.33 o 0 2 2 3390.66 3264.82 96.04 o 1 2 2 2304.08 2369.38 76.57 o 2 2 2 4887.83 4510.37 305.52 o 3 2 2 876.02 855.08 56.35 o 4 2 2 13774.80 13475.55 988.85 o 5 2 2 44.12 36.98 6.06 o 6 2 2 8751.89 8659.38 305.15 o 7 2 2 341.15 340.33 19.76 o 8 2 2 5515.11 5340.45 186.46 o 9 2 2 71.65 60.88 10.62 o 10 2 2 2644.25 2794.33 153.93 o 11 2 2 93.90 122.58 16.69 o -11 3 2 6665.01 7331.06 417.61 o -10 3 2 22.70 29.67 10.04 o -9 3 2 12128.23 12417.83 420.56 o -8 3 2 14.18 8.34 6.35 o -7 3 2 15443.74 16053.58 536.07 o -6 3 2 8.89 10.72 5.10 o -5 3 2 18124.32 18103.25 601.16 o -4 3 2 60.44 53.94 7.30 o -3 3 2 36460.30 36074.32 1228.07 o -2 3 2 17.89 20.63 3.42 o -1 3 2 30249.07 27799.26 1240.49 o 0 3 2 878.28 924.11 30.81 o 1 3 2 56223.98 60903.99 1734.87 o 2 3 2 321.93 343.96 17.97 o 3 3 2 35309.30 38529.52 2795.18 o 4 3 2 211.23 224.45 24.71 o 5 3 2 19556.28 21133.54 1292.01 o 6 3 2 232.90 355.37 97.79 o 7 3 2 14937.79 14835.63 770.18 o 8 3 2 140.99 133.86 14.23 o 9 3 2 9135.52 8914.56 306.91 o 10 3 2 55.35 46.15 11.32 o -10 4 2 464.57 578.71 99.26 o -9 4 2 73.92 81.30 13.48 o -8 4 2 372.60 460.21 27.95 o -7 4 2 11.07 7.57 8.12 o -6 4 2 1175.36 1225.23 65.22 o -5 4 2 14.96 23.75 6.55 o -4 4 2 3463.58 3552.57 208.46 o -3 4 2 2683.23 2769.71 153.87 o -2 4 2 2825.95 2729.46 146.26 o -1 4 2 88.13 108.80 8.19 o 0 4 2 1303.89 1177.66 46.87 o 1 4 2 1.49 11.33 6.90 o 2 4 2 4204.72 4244.81 127.62 o 3 4 2 853.32 894.41 31.98 o 4 4 2 1480.80 1567.17 59.49 o 5 4 2 40.29 44.28 8.39 o 6 4 2 1304.09 1294.57 54.11 o 7 4 2 19.26 25.21 8.03 o 8 4 2 788.91 827.65 61.74 o 9 4 2 56.47 42.92 11.14 o 10 4 2 806.31 863.53 62.88 o -10 5 2 21.52 7.00 11.94 o -9 5 2 3659.90 4056.23 319.37 o -8 5 2 206.23 194.28 26.66 o -7 5 2 9246.85 10091.92 962.21 o -6 5 2 62.30 133.72 28.17 o -5 5 2 5564.85 5621.95 937.19 o -4 5 2 226.68 215.91 16.54 o -3 5 2 6245.92 6096.06 413.52 o -2 5 2 2326.34 2322.25 147.16 o -1 5 2 11697.78 11666.25 340.27 o 0 5 2 303.53 287.62 15.29 o 1 5 2 16077.97 15411.73 629.53 o 2 5 2 23.47 36.88 6.54 o 3 5 2 15577.33 15429.87 446.48 o 4 5 2 416.97 415.10 23.79 o 5 5 2 7394.43 7906.96 271.42 o 6 5 2 127.84 110.47 13.44 o 7 5 2 5009.20 5291.40 188.49 o 8 5 2 2.86 0.16 7.19 o 9 5 2 2346.17 2399.62 119.22 o -9 6 2 5.97 6.92 10.96 o -8 6 2 6877.18 7196.22 1267.10 o -7 6 2 13.02 10.15 8.93 o -6 6 2 11591.46 12850.02 1408.66 o -5 6 2 17.10 28.06 9.53 o -4 6 2 14675.43 15385.49 1400.05 o -3 6 2 71.07 79.28 11.56 o -2 6 2 7969.36 8133.81 512.28 o -1 6 2 312.56 324.76 34.18 o 0 6 2 12009.70 11700.43 343.32 o 1 6 2 205.06 193.84 14.04 o 2 6 2 14058.26 14067.89 488.24 o 3 6 2 589.06 585.54 30.80 o 4 6 2 16825.38 17426.92 583.08 o 5 6 2 6.38 2.14 8.20 o 6 6 2 6142.82 6420.53 518.66 o 7 6 2 11.71 15.31 9.36 o 8 6 2 5664.32 6066.09 287.11 o -7 7 2 320.73 345.92 33.42 o -6 7 2 911.01 986.79 105.65 o -5 7 2 321.78 325.34 48.73 o -4 7 2 61.58 71.19 15.00 o -3 7 2 71.05 110.49 25.53 o -2 7 2 1.18 -1.49 7.02 o -1 7 2 18.34 59.81 11.58 o 0 7 2 132.08 122.15 14.90 o 1 7 2 411.71 452.84 27.70 o 2 7 2 0.67 -5.18 6.90 o 3 7 2 145.22 160.74 20.71 o 4 7 2 240.21 225.40 19.85 o 5 7 2 101.20 133.90 17.35 o 6 7 2 9.45 26.44 15.73 o 7 7 2 25.14 48.25 18.42 o -5 8 2 33.33 60.86 22.97 o -4 8 2 5384.79 5573.73 556.34 o -3 8 2 7.80 1.55 9.11 o -2 8 2 6570.30 6922.93 476.73 o -1 8 2 92.25 87.73 14.51 o 0 8 2 5777.89 5826.07 251.92 o 1 8 2 71.14 61.52 16.35 o 2 8 2 3223.89 3083.21 158.05 o 3 8 2 104.88 94.85 15.16 o 4 8 2 5289.93 5247.36 231.25 o 5 8 2 234.09 187.46 20.59 o -1 9 2 4586.66 4597.45 334.35 o 0 9 2 20.78 29.47 15.32 o 1 9 2 2611.73 2918.38 139.78 o -11 0 3 62.48 35.99 17.34 o -9 0 3 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