#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222326.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_2222326_Fobs loop_ _publ_author_name 'Wang, Yuan-Rui' 'Hu, Yong-Sheng' 'Shi, Cui-Li' 'Li, Dan-Ping' 'Li, Ya-Feng' _publ_section_title ; Poly[diethylenetriammonium [aquadi-\m~2~-sulfato-sulfatolanthanum(III)]] ; _journal_coeditor_code HB2997 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m789 _journal_page_last m790 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.944 _cell_angle_gamma 90.000 _cell_length_a 6.7128 _cell_length_b 10.4422 _cell_length_c 11.1031 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file hb2997Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X48 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.77 _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' 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 -13 0 18.77 30.73 10.51 o 2 -13 0 304.12 279.12 30.77 o 0 -12 0 1738.65 1777.79 75.00 o 1 -12 0 3630.94 3870.00 111.38 o 2 -12 0 1578.20 1621.74 66.59 o 3 -12 0 2170.17 2253.58 83.59 o 1 -11 0 23.53 25.65 10.72 o 2 -11 0 1037.34 1041.24 39.87 o 3 -11 0 1016.68 1101.58 62.06 o 4 -11 0 1566.22 1584.09 72.59 o 0 -10 0 1720.71 1706.70 74.30 o 1 -10 0 4932.75 4884.46 108.90 o 2 -10 0 1705.16 1628.64 43.49 o 3 -10 0 2340.23 2341.40 92.30 o 4 -10 0 699.69 693.91 73.74 o 5 -10 0 862.43 921.47 70.53 o 1 -9 0 61.74 63.69 9.00 o 2 -9 0 85.18 81.67 11.04 o 3 -9 0 2.80 6.68 4.73 o 4 -9 0 316.90 312.13 29.54 o 5 -9 0 619.02 660.45 56.91 o 0 -8 0 4564.41 4553.41 128.65 o 1 -8 0 3378.35 3450.34 71.81 o 2 -8 0 688.34 742.65 20.84 o 3 -8 0 2933.72 2995.47 60.09 o 4 -8 0 583.25 603.19 23.09 o 5 -8 0 1064.31 1050.77 60.81 o 6 -8 0 103.06 100.39 36.88 o 1 -7 0 1352.14 1357.72 28.83 o 2 -7 0 3812.06 3932.54 73.62 o 3 -7 0 3616.78 3616.74 70.67 o 4 -7 0 4922.55 4724.23 113.93 o 5 -7 0 3265.82 3250.38 88.55 o 6 -7 0 2682.59 2669.05 261.12 o 7 -7 0 1325.24 1367.11 86.87 o 0 -6 0 5816.28 5979.42 149.42 o 1 -6 0 7738.45 7836.00 154.96 o 2 -6 0 4032.10 4067.07 70.68 o 3 -6 0 4768.52 4943.51 87.63 o 4 -6 0 1821.73 1871.03 43.41 o 5 -6 0 1244.30 1301.19 87.69 o 6 -6 0 182.05 197.36 39.57 o 7 -6 0 56.99 43.20 25.10 o 1 -5 0 959.76 966.19 18.10 o 2 -5 0 903.18 894.08 24.82 o 3 -5 0 3218.68 3284.64 62.29 o 4 -5 0 914.25 938.84 47.46 o 5 -5 0 2588.76 2690.30 125.31 o 6 -5 0 1640.54 1560.81 97.46 o 7 -5 0 1721.99 1694.29 93.31 o 0 -4 0 4444.32 4351.96 99.73 o 1 -4 0 7140.40 7378.22 136.93 o 2 -4 0 4107.91 4158.52 74.57 o 3 -4 0 5276.89 5398.51 193.61 o 4 -4 0 3773.04 3898.52 130.29 o 5 -4 0 1304.00 1421.61 85.49 o 6 -4 0 342.02 341.48 24.25 o 7 -4 0 417.39 479.40 63.39 o 8 -4 0 69.92 76.47 39.53 o 1 -3 0 1963.75 1811.54 25.83 o 2 -3 0 1609.90 1761.69 30.24 o 3 -3 0 3371.74 3530.95 92.84 o 4 -3 0 1969.62 2181.26 92.33 o 5 -3 0 3376.61 3419.46 100.88 o 6 -3 0 2004.96 1979.91 64.23 o 7 -3 0 2867.62 2876.41 91.61 o 8 -3 0 1772.71 1741.70 121.15 o 0 -2 0 5438.74 5800.25 124.53 o 1 -2 0 3881.59 3403.28 74.56 o 2 -2 0 4246.36 4580.08 79.65 o 3 -2 0 1516.71 1775.21 45.24 o 4 -2 0 4514.64 4579.67 168.79 o 5 -2 0 1437.29 1437.99 48.07 o 6 -2 0 3883.09 3952.36 107.21 o 7 -2 0 101.04 101.48 13.04 o 8 -2 0 543.07 631.28 52.39 o 1 -1 0 174.37 176.36 4.34 o 2 -1 0 989.78 1010.62 25.82 o 3 -1 0 2587.67 2420.64 80.36 o 4 -1 0 2275.59 2208.07 50.41 o 5 -1 0 2919.50 2933.20 77.20 o 6 -1 0 2951.21 2854.92 68.57 o 7 -1 0 2345.46 2405.00 63.89 o 8 -1 0 1497.01 1446.01 129.09 o 1 0 0 12304.46 11739.25 421.84 o 2 0 0 34510.21 32472.64 1342.18 o 3 0 0 11262.11 11595.12 355.80 o 4 0 0 2661.19 2753.43 57.32 o 5 0 0 56.76 109.01 10.06 o 6 0 0 47.97 36.27 13.39 o 7 0 0 798.96 779.15 32.86 o 8 0 0 23.99 18.18 8.45 o 1 1 0 179.18 191.54 8.68 o 2 1 0 1022.20 1086.20 22.59 o 3 1 0 2655.40 2627.76 62.23 o 4 1 0 2131.99 1976.51 39.00 o 5 1 0 2982.41 2962.07 75.78 o 6 1 0 3032.37 3052.31 68.23 o 7 1 0 2342.26 2362.33 60.49 o 8 1 0 1476.96 1416.13 45.68 o 0 2 0 5791.20 6164.67 129.94 o 2 2 0 3900.46 4071.56 90.80 o 3 2 0 1543.66 1696.74 72.79 o 4 2 0 4232.62 4212.43 80.96 o 5 2 0 1406.74 1371.96 34.23 o 6 2 0 3755.22 3789.36 83.68 o 7 2 0 97.47 87.75 14.39 o 8 2 0 555.52 599.75 29.17 o 1 3 0 2123.57 1993.02 37.39 o 2 3 0 1550.78 1658.96 34.74 o 3 3 0 3447.12 3499.52 79.76 o 4 3 0 2016.32 2106.80 39.51 o 5 3 0 3589.16 3647.97 75.44 o 6 3 0 2057.22 2107.35 45.57 o 7 3 0 2756.25 2691.83 65.07 o 8 3 0 1781.91 1720.83 103.81 o 0 4 0 4602.75 4726.43 121.99 o 1 4 0 7482.38 7777.45 156.39 o 2 4 0 4134.61 4177.03 78.08 o 3 4 0 5779.46 5952.17 151.78 o 4 4 0 3632.16 3597.92 90.35 o 5 4 0 1579.87 1607.56 45.87 o 6 4 0 374.38 396.89 18.93 o 7 4 0 462.42 505.01 21.69 o 8 4 0 70.82 67.42 27.11 o 1 5 0 854.23 851.96 21.11 o 2 5 0 746.39 729.35 18.12 o 3 5 0 2915.06 2860.16 64.79 o 4 5 0 731.33 726.07 28.58 o 5 5 0 2253.55 2183.55 44.00 o 6 5 0 1613.03 1554.75 59.19 o 7 5 0 1760.32 1815.60 110.90 o 0 6 0 5537.39 5258.99 254.16 o 1 6 0 7531.24 7633.14 182.33 o 2 6 0 4068.24 4213.80 101.67 o 3 6 0 4989.42 5058.82 118.29 o 4 6 0 1615.83 1417.77 123.47 o 5 6 0 1255.70 1292.39 82.32 o 6 6 0 163.37 166.83 34.93 o 7 6 0 43.92 36.40 41.77 o 1 7 0 1440.43 1442.07 42.62 o 2 7 0 3856.52 3934.89 134.34 o 3 7 0 3805.63 3627.60 83.32 o 4 7 0 5207.83 5162.73 309.97 o 5 7 0 3369.51 3523.48 250.86 o 6 7 0 2773.53 2673.70 157.55 o 7 7 0 1289.51 1228.15 105.52 o 0 8 0 4219.20 4264.09 162.68 o 1 8 0 3102.17 3183.94 78.42 o 2 8 0 621.61 658.21 63.75 o 3 8 0 2812.10 2776.77 208.11 o 4 8 0 547.10 559.85 56.67 o 5 8 0 1099.18 1115.06 85.25 o 6 8 0 88.64 86.71 33.46 o 1 9 0 81.95 -9.53 18.81 o 2 9 0 58.41 60.58 23.45 o 3 9 0 29.66 28.82 15.39 o 4 9 0 235.25 189.55 45.43 o 5 9 0 604.36 599.91 70.84 o 6 9 0 1246.01 1321.46 114.31 o 2 10 0 1817.31 1914.77 108.45 o 3 10 0 2229.29 2234.02 140.21 o 4 10 0 790.02 898.40 77.68 o 5 10 0 792.08 768.20 90.87 o 3 11 0 914.98 1096.74 94.53 o 4 11 0 1520.15 1534.94 129.21 o -2 -13 1 431.59 379.23 32.11 o -1 -13 1 1681.82 1722.41 57.12 o 0 -13 1 1522.68 1573.85 60.73 o 1 -13 1 2476.14 2517.51 93.21 o 2 -13 1 2067.12 2044.86 83.78 o -3 -12 1 1300.63 1225.72 52.92 o -2 -12 1 1841.24 1886.95 66.64 o -1 -12 1 817.07 808.58 38.33 o 0 -12 1 530.91 536.24 28.82 o 1 -12 1 329.98 357.22 30.13 o 2 -12 1 43.86 35.07 13.29 o 3 -12 1 229.81 262.81 30.35 o -4 -11 1 328.28 381.30 54.20 o -3 -11 1 974.50 996.40 42.86 o -2 -11 1 600.59 575.20 29.25 o -1 -11 1 2269.33 2332.60 60.61 o 0 -11 1 743.96 737.59 30.92 o 1 -11 1 2094.19 2064.50 64.74 o 2 -11 1 999.25 892.07 38.10 o 3 -11 1 2594.51 2590.98 94.74 o 4 -11 1 1251.67 1219.71 57.79 o -5 -10 1 2071.15 2078.61 133.37 o -4 -10 1 1807.92 1744.81 55.06 o -3 -10 1 1498.77 1501.53 41.53 o -2 -10 1 1933.49 2011.93 56.43 o -1 -10 1 812.69 862.05 28.00 o 0 -10 1 948.35 990.78 36.75 o 1 -10 1 33.75 30.77 7.73 o 2 -10 1 126.26 91.59 12.14 o 3 -10 1 64.50 65.36 13.04 o 4 -10 1 463.36 474.12 56.76 o 5 -10 1 664.82 661.46 86.71 o -6 -9 1 325.13 403.05 39.56 o -5 -9 1 40.31 32.37 23.11 o -4 -9 1 142.80 131.01 20.98 o -3 -9 1 2033.67 2061.81 48.11 o -2 -9 1 2019.81 2097.41 46.04 o -1 -9 1 4392.70 4518.63 102.08 o 0 -9 1 2937.25 2939.64 63.63 o 1 -9 1 6364.14 6293.16 148.14 o 2 -9 1 1652.00 1594.26 38.30 o 3 -9 1 3993.16 3967.10 107.18 o 4 -9 1 654.08 599.03 37.00 o 5 -9 1 1472.40 1410.29 105.52 o 6 -9 1 296.92 406.94 60.09 o -6 -8 1 2827.91 2735.84 109.20 o -5 -8 1 2314.63 2339.88 105.47 o -4 -8 1 2175.37 2145.56 52.32 o -3 -8 1 1615.26 1623.50 37.52 o -2 -8 1 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