#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/47/2224710.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_2224710_Fobs loop_ _publ_author_name 'Chen, Jian-Hong' 'Fang, Hua-Cai' 'Jia, Hong-Yang' 'Li, Shan-Shan' 'Cai, Yue-Peng' _publ_section_title ; Poly[[tetraaquadi-\m~3~-oxalato-\m~2~-oxalato-diprasedymium(III)] dihydrate] ; _journal_coeditor_code NG2682 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m82 _journal_volume 66 _journal_year 2010 _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 99.053 _cell_angle_gamma 90.000 _cell_length_a 9.8834 _cell_length_b 8.2811 _cell_length_c 10.1818 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file ng2682Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.07 _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 15931.20 16109.72 304.55 o 2 0 0 9421.22 8778.87 226.37 o 3 0 0 24515.36 23606.37 652.62 o 4 0 0 1867.11 1903.86 49.83 o 5 0 0 40012.82 39308.21 703.70 o 6 0 0 15981.07 16024.97 451.14 o 7 0 0 1701.93 1687.38 83.47 o 8 0 0 13411.64 12871.47 694.66 o 9 0 0 5999.62 5946.40 143.50 o 10 0 0 7981.90 7859.34 183.01 o 11 0 0 7271.75 7142.72 194.21 o 1 1 0 18854.76 19476.10 243.01 o 2 1 0 7289.72 7372.16 87.97 o 3 1 0 1257.28 1231.72 21.38 o 4 1 0 6271.92 6289.71 90.42 o 5 1 0 1945.97 1853.97 33.57 o 6 1 0 1979.12 1965.64 36.04 o 7 1 0 6440.12 6272.74 99.45 o 8 1 0 85.25 81.03 10.27 o 9 1 0 4367.77 4248.34 79.33 o 10 1 0 2540.50 2568.04 58.82 o 11 1 0 93.48 100.32 15.77 o 0 2 0 18180.27 18274.56 500.36 o 1 2 0 138.83 179.44 18.28 o 2 2 0 647.14 674.21 16.87 o 3 2 0 1173.66 1158.42 21.09 o 4 2 0 2775.48 2899.97 77.34 o 5 2 0 486.48 461.70 14.39 o 6 2 0 10.00 40.61 7.77 o 7 2 0 615.61 649.54 25.79 o 8 2 0 194.52 211.45 28.14 o 9 2 0 1389.97 1387.82 45.58 o 10 2 0 221.00 306.34 47.95 o 11 2 0 107.04 130.35 17.71 o 1 3 0 34417.29 33678.80 427.73 o 2 3 0 17446.06 16929.22 198.12 o 3 3 0 2577.09 2496.41 51.77 o 4 3 0 19886.25 19453.14 258.37 o 5 3 0 3159.59 3023.67 58.02 o 6 3 0 6499.31 6563.95 103.83 o 7 3 0 11257.93 11171.51 164.93 o 8 3 0 75.67 98.74 11.32 o 9 3 0 9880.89 9644.51 264.97 o 10 3 0 6085.90 6059.85 141.51 o 11 3 0 167.73 177.59 20.69 o 0 4 0 12494.83 11983.91 293.38 o 1 4 0 1741.00 1772.13 29.72 o 2 4 0 8777.99 8691.05 139.55 o 3 4 0 6160.22 5964.32 96.21 o 4 4 0 34.13 62.43 14.49 o 5 4 0 9354.57 9140.59 135.58 o 6 4 0 4553.80 4445.20 78.65 o 7 4 0 119.68 149.22 14.37 o 8 4 0 8489.07 8554.56 137.23 o 9 4 0 717.89 716.00 33.06 o 10 4 0 2244.76 2233.72 65.75 o 1 5 0 40.16 43.89 5.04 o 2 5 0 0.35 11.60 3.48 o 3 5 0 341.27 371.15 13.98 o 4 5 0 114.48 99.82 9.80 o 5 5 0 18.55 19.52 5.62 o 6 5 0 221.20 235.84 19.72 o 7 5 0 58.50 44.23 8.81 o 8 5 0 48.68 38.42 9.16 o 9 5 0 7.22 11.26 14.64 o 10 5 0 57.93 48.92 13.23 o 0 6 0 6441.74 6554.82 147.66 o 1 6 0 894.40 949.65 27.79 o 2 6 0 4520.78 4375.61 76.15 o 3 6 0 7868.17 7832.31 142.43 o 4 6 0 151.43 131.71 14.63 o 5 6 0 7916.57 7622.99 121.63 o 6 6 0 2314.59 2276.95 53.00 o 7 6 0 268.05 285.53 19.60 o 8 6 0 5719.87 5733.45 105.36 o 9 6 0 1333.04 1300.86 48.46 o 1 7 0 7092.12 6905.80 112.56 o 2 7 0 6071.30 5901.35 116.35 o 3 7 0 1677.07 1692.33 51.45 o 4 7 0 8119.85 8145.35 153.34 o 5 7 0 1680.95 1726.26 53.66 o 6 7 0 1458.02 1437.16 49.65 o 7 7 0 4536.96 4624.96 106.64 o 8 7 0 29.24 17.04 10.24 o 0 8 0 530.87 499.69 32.66 o 1 8 0 11.98 9.18 5.72 o 2 8 0 114.41 108.04 14.98 o 3 8 0 299.06 277.32 22.72 o 4 8 0 64.15 53.10 14.28 o 5 8 0 28.58 22.16 9.52 o 6 8 0 18.95 37.63 12.07 o 1 9 0 1933.82 1835.36 57.82 o 2 9 0 1789.52 1747.63 56.97 o 3 9 0 291.14 325.85 26.42 o 4 9 0 3205.15 3087.67 83.49 o -11 1 1 2263.66 2359.79 79.73 o -10 1 1 2279.28 2252.99 53.49 o -9 1 1 1603.65 1574.24 44.67 o -8 1 1 10470.39 10109.85 149.70 o -7 1 1 8574.32 8529.21 113.20 o -6 1 1 5536.53 5408.53 94.40 o -5 1 1 22728.74 22123.46 234.92 o -4 1 1 2475.98 2417.64 32.51 o -3 1 1 15206.87 15304.97 176.86 o -2 1 1 19754.74 20801.19 234.51 o -1 1 1 280.44 317.39 12.87 o 0 1 1 33058.98 33424.76 1677.57 o 1 1 1 8500.13 8829.04 162.10 o 2 1 1 454.09 464.64 17.00 o 3 1 1 37056.86 36204.81 1353.76 o 4 1 1 6251.31 6588.65 95.68 o 5 1 1 5836.99 5748.79 158.65 o 6 1 1 5839.70 5607.58 103.61 o 7 1 1 371.59 444.16 61.57 o 8 1 1 5757.50 5565.97 109.95 o 9 1 1 6598.55 6514.09 127.54 o 10 1 1 1247.62 1280.00 56.03 o 11 1 1 5194.78 5153.49 140.80 o -11 2 1 1198.95 1161.38 38.32 o -10 2 1 2221.38 2116.93 55.44 o -9 2 1 10218.91 10233.90 155.33 o -8 2 1 172.98 179.72 13.40 o -7 2 1 6904.87 6650.53 84.93 o -6 2 1 13884.62 13618.92 167.88 o -5 2 1 27.28 56.86 14.56 o -4 2 1 35645.56 34765.02 761.58 o -3 2 1 3468.78 3368.90 51.54 o -2 2 1 2492.90 2516.15 34.57 o -1 2 1 8467.66 8408.57 111.36 o 0 2 1 2377.48 2414.22 32.73 o 1 2 1 38075.34 39177.30 495.99 o 2 2 1 27702.34 27020.50 496.98 o 3 2 1 1478.87 1551.02 30.68 o 4 2 1 17345.69 16749.56 386.31 o 5 2 1 10387.09 10020.10 441.23 o 6 2 1 4856.11 4823.67 92.96 o 7 2 1 8819.87 8653.48 276.97 o 8 2 1 2921.88 2950.63 70.88 o 9 2 1 2448.44 2296.55 62.96 o 10 2 1 7518.66 7488.00 199.91 o 11 2 1 13.51 16.41 11.81 o -11 3 1 607.25 602.22 37.19 o -10 3 1 362.47 366.05 25.56 o -9 3 1 13.83 10.36 5.45 o -8 3 1 1595.54 1582.42 35.82 o -7 3 1 955.77 918.76 27.31 o -6 3 1 70.58 98.07 8.39 o -5 3 1 598.31 630.58 40.25 o -4 3 1 409.13 450.97 13.15 o -3 3 1 6758.08 6916.63 95.40 o -2 3 1 2616.85 2608.70 40.97 o -1 3 1 718.62 751.14 16.84 o 0 3 1 510.01 589.21 15.72 o 1 3 1 1126.16 1067.49 21.03 o 2 3 1 7145.76 7542.65 94.39 o 3 3 1 9393.76 9373.68 117.43 o 4 3 1 81.65 106.07 14.17 o 5 3 1 1762.80 1844.23 40.28 o 6 3 1 1459.05 1449.33 65.81 o 7 3 1 58.28 64.56 10.61 o 8 3 1 1171.82 1161.96 40.44 o 9 3 1 50.41 78.34 15.54 o 10 3 1 11.58 13.80 9.38 o -10 4 1 268.11 307.49 21.43 o -9 4 1 4994.14 5107.08 94.47 o -8 4 1 54.67 53.21 9.41 o -7 4 1 3837.13 3699.76 70.31 o -6 4 1 8484.15 8403.74 127.91 o -5 4 1 574.20 610.02 20.80 o -4 4 1 9247.48 9150.47 132.14 o -3 4 1 4200.11 4268.85 68.45 o -2 4 1 430.65 458.35 15.36 o -1 4 1 14120.21 14220.05 169.83 o 0 4 1 4673.17 4692.11 63.10 o 1 4 1 14720.67 14569.39 303.11 o 2 4 1 9212.31 9273.96 103.99 o 3 4 1 1295.49 1278.32 25.44 o 4 4 1 5787.13 5809.92 91.99 o 5 4 1 8162.46 8028.71 122.54 o 6 4 1 799.70 833.49 27.32 o 7 4 1 4756.40 4759.27 98.21 o 8 4 1 1862.22 1867.19 54.82 o 9 4 1 1246.85 1256.40 39.52 o 10 4 1 3652.01 3889.83 116.26 o -10 5 1 4924.59 5068.72 98.80 o -9 5 1 2.11 6.01 6.61 o -8 5 1 10017.52 10067.72 173.79 o -7 5 1 4370.16 4147.60 78.43 o -6 5 1 1189.83 1183.16 33.62 o -5 5 1 11742.20 11381.94 165.36 o -4 5 1 2335.47 2351.44 56.19 o -3 5 1 7369.20 7213.44 108.52 o -2 5 1 13034.94 12755.44 157.28 o -1 5 1 284.31 327.34 24.03 o 0 5 1 10538.77 10319.15 165.21 o 1 5 1 14024.72 13602.61 189.26 o 2 5 1 2784.31 2820.72 45.29 o 3 5 1 17655.13 17498.04 211.64 o 4 5 1 2994.37 3040.58 62.40 o 5 5 1 6057.98 6058.22 100.07 o 6 5 1 15129.85 14421.47 208.53 o 7 5 1 1912.20 1892.38 82.96 o 8 5 1 4398.12 4565.56 100.47 o 9 5 1 2505.42 2574.48 71.30 o -9 6 1 2194.96 2208.33 57.26 o -8 6 1 674.68 689.75 28.88 o -7 6 1 1933.06 1867.44 50.62 o -6 6 1 3835.31 3754.20 73.59 o -5 6 1 46.03 41.24 9.46 o -4 6 1 5304.60 5193.25 87.61 o -3 6 1 2950.53 2941.91 72.22 o -2 6 1 693.59 665.26 22.71 o -1 6 1 5231.17 5256.43 87.36 o 0 6 1 1664.86 1662.29 38.93 o 1 6 1 1534.26 1562.83 37.59 o 2 6 1 6186.77 6044.41 98.26 o 3 6 1 8.04 14.15 6.74 o 4 6 1 4638.96 4588.36 101.23 o 5 6 1 2936.50 2908.12 60.50 o 6 6 1 198.93 212.97 16.91 o 7 6 1 2462.33 2481.83 65.98 o 8 6 1 477.17 447.04 28.49 o 9 6 1 514.33 576.48 75.35 o -8 7 1 1738.76 1767.38 59.28 o -7 7 1 165.50 157.24 18.83 o -6 7 1 30.99 37.80 10.42 o -5 7 1 733.25 725.91 32.84 o -4 7 1 46.71 48.98 13.19 o -3 7 1 1353.25 1401.43 44.62 o -2 7 1 1893.17 1816.84 51.12 o -1 7 1 8.04 26.32 24.15 o 0 7 1 1631.99 1648.57 41.35 o 1 7 1 773.18 752.26 26.47 o 2 7 1 1451.17 1420.55 44.79 o 3 7 1 1435.61 1411.54 45.72 o 4 7 1 490.89 437.54 25.59 o 5 7 1 673.56 676.17 32.16 o 6 7 1 1886.39 1865.70 76.83 o 7 7 1 191.20 188.35 25.13 o 8 7 1 768.27 820.29 70.53 o -7 8 1 3464.29 3393.19 105.70 o -6 8 1 3293.50 3447.01 88.28 o -5 8 1 4.45 2.86 7.03 o -4 8 1 6522.75 6424.45 132.08 o -3 8 1 3179.44 3111.20 77.81 o -2 8 1 682.65 683.37 31.70 o -1 8 1 7001.41 6828.88 115.56 o 0 8 1 943.32 934.62 31.94 o 1 8 1 4916.66 4828.73 89.52 o 2 8 1 5645.36 5499.90 119.06 o 3 8 1 21.97 29.14 9.74 o 4 8 1 3994.88 3890.25 93.32 o 5 8 1 3995.53 4040.17 97.73 o 6 8 1 458.26 451.90 36.28 o -5 9 1 3023.93 3117.57 85.19 o -4 9 1 684.43 717.05 46.67 o -3 9 1 1262.10 1259.38 47.67 o -2 9 1 3492.05 3428.71 104.52 o -1 9 1 15.44 14.77 9.05 o 0 9 1 3771.28 3515.95 192.10 o 1 9 1 1819.82 1924.00 59.37 o 2 9 1 192.80 201.78 21.55 o 3 9 1 3947.49 4024.20 98.11 o 4 9 1 479.63 414.94 34.99 o -11 0 2 1956.09 1938.93 95.35 o -10 0 2 10908.33 11169.05 239.43 o -9 0 2 2276.60 2286.65 71.79 o -8 0 2 10354.07 9838.14 266.73 o -7 0 2 10972.59 10836.15 218.08 o -6 0 2 620.54 639.71 21.55 o -5 0 2 27672.61 26976.13 399.91 o -4 0 2 55718.70 56151.19 1005.98 o -3 0 2 766.38 646.80 16.57 o -2 0 2 31172.76 30797.94 540.98 o -1 0 2 16267.84 15888.18 399.17 o 0 0 2 21242.76 22736.36 399.87 o 1 0 2 21629.30 22918.92 577.38 o 2 0 2 1449.59 1467.61 53.49 o 3 0 2 21128.08 20820.30 539.49 o 4 0 2 23293.69 23075.26 601.66 o 5 0 2 1237.27 1099.27 55.46 o 6 0 2 27599.62 27142.02 716.38 o 7 0 2 2723.83 2552.41 106.37 o 8 0 2 3675.47 3563.61 139.76 o 9 0 2 13143.90 12560.67 379.31 o 10 0 2 107.65 152.32 32.79 o 11 0 2 4149.15 4533.15 184.50 o -11 1 2 2401.34 2378.85 57.41 o -10 1 2 22.10 21.08 7.48 o -9 1 2 1832.45 1753.77 43.16 o -8 1 2 530.97 575.51 21.66 o -7 1 2 2074.15 2074.89 50.21 o -6 1 2 5972.02 5842.85 79.73 o -5 1 2 2067.30 2095.44 37.16 o -4 1 2 206.00 188.51 6.61 o -3 1 2 6466.22 6196.15 76.10 o -2 1 2 3.02 5.78 2.43 o -1 1 2 12176.95 12533.21 300.97 o 0 1 2 4644.88 4921.85 75.03 o 1 1 2 87.78 121.41 7.58 o 2 1 2 797.71 817.94 27.64 o 3 1 2 768.98 712.79 21.19 o 4 1 2 2133.20 1942.99 53.72 o 5 1 2 7514.18 7564.40 344.16 o 6 1 2 990.60 1021.25 89.55 o 7 1 2 2512.42 2420.47 76.27 o 8 1 2 2083.87 1986.84 67.61 o 9 1 2 140.91 140.94 20.80 o 10 1 2 1856.67 1894.40 72.28 o 11 1 2 598.70 646.59 42.56 o -11 2 2 476.29 430.01 29.11 o -10 2 2 519.03 524.60 23.70 o -9 2 2 10.30 15.97 6.49 o -8 2 2 1567.78 1549.44 34.23 o -7 2 2 1611.22 1540.36 36.51 o -6 2 2 687.47 741.00 19.59 o -5 2 2 2960.23 2851.72 44.29 o -4 2 2 3297.04 3399.17 48.29 o -3 2 2 385.98 356.99 13.21 o -2 2 2 519.99 520.15 11.28 o -1 2 2 644.91 649.58 17.66 o 0 2 2 159.58 166.59 9.18 o 1 2 2 152.45 233.68 16.74 o 2 2 2 1835.37 2028.60 49.95 o 3 2 2 6323.62 6753.84 137.90 o 4 2 2 1926.50 1958.95 55.05 o 5 2 2 122.26 85.88 12.57 o 6 2 2 1176.64 1277.67 47.28 o 7 2 2 3.02 2.04 8.60 o 8 2 2 542.67 584.80 44.53 o 9 2 2 2596.44 2600.55 88.24 o 10 2 2 8.75 0.99 8.06 o 11 2 2 394.89 418.70 36.85 o -11 3 2 5107.82 5165.36 113.57 o -10 3 2 63.75 63.99 10.89 o -9 3 2 8395.06 8118.40 129.02 o -8 3 2 3297.23 3201.76 56.05 o -7 3 2 5592.27 5675.49 82.50 o -6 3 2 19819.55 19178.07 229.55 o -5 3 2 1829.57 1788.62 35.28 o -4 3 2 13220.50 13403.73 160.59 o -3 3 2 32443.55 31384.77 418.90 o -2 3 2 38.88 45.32 12.68 o -1 3 2 32796.05 32688.70 451.91 o 0 3 2 14287.19 14426.52 230.71 o 1 3 2 5781.39 6056.01 97.65 o 2 3 2 28356.39 28063.05 478.72 o 3 3 2 4040.98 3631.21 84.55 o 4 3 2 12307.72 12351.69 242.62 o 5 3 2 19358.23 20339.60 547.23 o 6 3 2 296.68 379.08 24.98 o 7 3 2 11296.61 11264.26 236.08 o 8 3 2 7435.91 7372.01 172.94 o 9 3 2 420.29 377.70 31.63 o 10 3 2 6397.20 6459.76 165.84 o -10 4 2 5093.56 5126.50 102.90 o -9 4 2 468.16 485.66 23.68 o -8 4 2 4637.44 4607.45 84.16 o -7 4 2 2373.31 2370.55 61.83 o -6 4 2 0.94 3.56 3.62 o -5 4 2 7861.17 7813.37 117.17 o -4 4 2 4445.87 4275.52 60.65 o -3 4 2 6912.12 7021.66 89.23 o -2 4 2 16644.67 16314.00 276.43 o -1 4 2 3197.98 3348.43 53.91 o 0 4 2 7933.82 7875.84 109.80 o 1 4 2 16366.55 16687.63 218.41 o 2 4 2 503.77 546.71 15.42 o 3 4 2 3762.11 3773.52 71.50 o 4 4 2 7589.33 7800.57 131.64 o 5 4 2 491.16 520.00 28.43 o 6 4 2 10914.71 10766.71 441.20 o 7 4 2 1590.20 1489.64 57.39 o 8 4 2 2126.13 2004.30 71.65 o 9 4 2 3374.99 3452.69 105.74 o 10 4 2 218.55 206.45 27.92 o -10 5 2 3.30 6.07 7.76 o -9 5 2 6.49 9.30 9.16 o -8 5 2 1.45 3.75 8.14 o -7 5 2 20.07 18.94 6.64 o -6 5 2 97.87 108.19 11.48 o -5 5 2 30.13 55.19 7.94 o -4 5 2 369.00 341.52 16.77 o -3 5 2 47.90 49.59 6.83 o -2 5 2 34.19 38.31 6.36 o -1 5 2 494.30 492.27 16.11 o 0 5 2 48.86 66.11 14.69 o 1 5 2 173.16 181.22 16.09 o 2 5 2 657.06 606.05 22.62 o 3 5 2 81.94 82.13 9.79 o 4 5 2 32.53 26.76 8.58 o 5 5 2 2.53 0.51 5.42 o 6 5 2 0.27 2.34 6.61 o 7 5 2 12.44 18.63 9.93 o 8 5 2 1.54 6.04 9.17 o 9 5 2 26.13 25.19 12.45 o -9 6 2 393.22 446.39 29.82 o -8 6 2 4098.18 4082.00 81.74 o -7 6 2 3042.17 2925.89 63.28 o -6 6 2 6.21 12.89 6.04 o -5 6 2 8113.75 8030.01 125.74 o -4 6 2 2667.25 2592.91 55.09 o -3 6 2 6921.33 6747.37 105.16 o -2 6 2 9803.46 9654.71 165.76 o -1 6 2 3041.68 3097.81 67.99 o 0 6 2 3449.80 3453.69 72.90 o 1 6 2 13428.95 13111.48 246.77 o 2 6 2 533.18 517.73 22.70 o 3 6 2 7003.74 7042.72 157.22 o 4 6 2 6645.50 6404.36 198.40 o 5 6 2 371.64 401.58 33.58 o 6 6 2 6504.34 6361.59 155.00 o 7 6 2 836.74 824.56 69.22 o 8 6 2 1434.04 1541.00 65.56 o -8 7 2 2571.25 2619.46 73.88 o -7 7 2 1557.86 1523.20 52.28 o -6 7 2 7255.85 7113.03 140.62 o -5 7 2 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