#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211513.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_2211513_Fobs loop_ _publ_author_name 'Xu, Zhi-Wei' 'Fu, Yun-Long' 'Teng, Song-Qing' 'Ng, Seik Weng' _publ_section_title ; 1,3-Propanediammonium triaqua(sulfato-{\kO})bis(sulfato-{\k}^2^O,O')zirconate(IV) ; _journal_coeditor_code LH2241 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3420 _journal_page_last m3422 _journal_volume 62 _journal_year 2006 _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 111.727 _cell_angle_gamma 90.000 _cell_length_a 7.9124 _cell_length_b 20.4643 _cell_length_c 10.4195 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh2241Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.69 _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 3 0 0 26630.99 25441.81 330.71 o 4 0 0 27525.79 29320.46 323.58 o 5 0 0 1451.31 1454.63 50.12 o 6 0 0 0.57 -1.19 12.64 o 7 0 0 1996.81 2007.61 76.63 o 8 0 0 898.08 862.56 87.92 o 9 0 0 0.55 -0.76 19.67 o 1 1 0 215.55 265.25 6.90 o 2 1 0 683.62 780.33 14.37 o 3 1 0 516.07 349.30 11.02 o 4 1 0 1976.88 1994.56 38.99 o 5 1 0 495.57 435.06 22.33 o 6 1 0 16.37 11.77 7.63 o 7 1 0 61.35 79.68 13.30 o 8 1 0 247.10 311.42 34.51 o 9 1 0 71.72 71.06 19.99 o 0 2 0 31185.56 29391.16 427.40 o 1 2 0 5439.65 5677.87 84.55 o 2 2 0 6728.66 7088.22 76.93 o 3 2 0 3395.45 3361.44 42.04 o 4 2 0 6647.66 7126.47 77.73 o 5 2 0 1448.19 1448.52 36.02 o 6 2 0 39.89 20.24 11.40 o 7 2 0 2826.30 2975.79 71.64 o 8 2 0 2425.84 2394.40 85.31 o 9 2 0 197.67 199.60 37.90 o 1 3 0 103.64 57.74 4.20 o 2 3 0 1943.80 2028.92 31.06 o 3 3 0 7922.72 7902.79 80.47 o 4 3 0 587.77 595.75 17.29 o 5 3 0 114.14 117.42 12.76 o 6 3 0 353.26 370.69 23.48 o 7 3 0 1423.49 1326.62 47.48 o 8 3 0 1224.62 1183.35 82.89 o 9 3 0 11.92 32.57 13.52 o 0 4 0 73.37 49.86 6.70 o 1 4 0 5256.04 5580.50 62.38 o 2 4 0 2370.58 2459.80 30.75 o 3 4 0 1957.37 2264.66 37.99 o 4 4 0 5.22 4.65 4.48 o 5 4 0 278.03 243.80 18.55 o 6 4 0 1262.97 1179.47 35.57 o 7 4 0 10.16 31.65 12.42 o 8 4 0 922.72 788.77 40.44 o 9 4 0 231.69 204.93 30.76 o 1 5 0 397.17 301.23 10.63 o 2 5 0 6073.79 5892.50 69.22 o 3 5 0 7313.40 7431.15 88.93 o 4 5 0 43.82 48.08 7.16 o 5 5 0 5523.48 4952.19 101.67 o 6 5 0 1889.77 2060.05 47.99 o 7 5 0 747.93 798.45 37.57 o 8 5 0 546.12 583.77 37.78 o 9 5 0 307.98 336.76 31.34 o 0 6 0 989.53 1033.11 30.28 o 1 6 0 1183.32 1228.62 23.50 o 2 6 0 436.62 516.72 14.96 o 3 6 0 2772.70 2629.25 50.33 o 4 6 0 211.63 217.31 13.97 o 5 6 0 870.55 922.01 27.74 o 6 6 0 33.91 39.68 21.94 o 7 6 0 512.96 538.60 39.09 o 8 6 0 208.07 183.75 23.97 o 9 6 0 62.82 94.36 18.14 o 1 7 0 10396.36 10381.38 113.56 o 2 7 0 11950.35 12193.59 131.63 o 3 7 0 18984.75 19081.21 197.01 o 4 7 0 370.53 358.83 19.65 o 5 7 0 5064.64 5097.15 69.57 o 6 7 0 735.20 730.57 34.50 o 7 7 0 466.75 503.94 33.38 o 8 7 0 279.76 346.53 30.93 o 9 7 0 1.55 -0.34 13.69 o 0 8 0 3599.70 3248.35 68.04 o 1 8 0 1586.41 1638.48 33.67 o 2 8 0 1875.72 1923.75 34.63 o 3 8 0 2015.40 2089.65 47.02 o 4 8 0 2167.70 2288.24 70.79 o 5 8 0 2591.21 2526.49 76.75 o 6 8 0 4372.59 4199.96 143.42 o 7 8 0 70.47 74.83 20.34 o 8 8 0 642.85 632.08 94.60 o 9 8 0 476.99 585.75 88.89 o 1 9 0 3128.35 3372.03 51.13 o 2 9 0 165.86 139.32 10.52 o 3 9 0 5304.59 5711.47 76.44 o 4 9 0 281.96 301.47 30.51 o 5 9 0 1453.12 1340.46 55.77 o 6 9 0 1400.50 1280.66 58.83 o 7 9 0 747.92 783.11 48.78 o 8 9 0 335.24 341.95 39.84 o 0 10 0 11776.47 11333.16 183.31 o 1 10 0 1637.57 1592.39 33.71 o 2 10 0 51.16 46.75 7.59 o 3 10 0 50.41 57.16 8.44 o 4 10 0 2729.14 2870.07 204.27 o 5 10 0 4254.71 4347.50 112.49 o 6 10 0 1466.26 1347.85 61.25 o 7 10 0 1445.38 1316.44 81.22 o 8 10 0 1302.68 1282.10 67.39 o 1 11 0 7930.99 7490.76 332.35 o 2 11 0 7238.92 7045.20 101.08 o 3 11 0 8.14 20.52 6.78 o 4 11 0 7.67 10.63 11.69 o 5 11 0 29.12 26.47 15.45 o 6 11 0 421.38 417.60 37.91 o 7 11 0 9.23 22.61 15.27 o 8 11 0 79.74 90.06 22.66 o 0 12 0 7751.27 7708.33 142.66 o 1 12 0 1611.90 1461.60 48.05 o 2 12 0 1500.55 1354.51 33.53 o 3 12 0 2734.36 2684.53 129.02 o 4 12 0 1080.72 1035.78 52.50 o 5 12 0 2399.14 2461.29 85.58 o 6 12 0 2.00 16.68 18.03 o 7 12 0 2230.12 2167.19 186.97 o 8 12 0 1493.62 1430.45 125.74 o 1 13 0 446.17 455.04 36.41 o 2 13 0 295.89 257.08 16.52 o 3 13 0 350.09 385.42 24.34 o 4 13 0 1437.91 1426.59 63.25 o 5 13 0 632.97 620.57 43.66 o 6 13 0 1683.70 1732.93 73.99 o 7 13 0 821.33 712.15 50.99 o 8 13 0 14.71 41.94 33.89 o 0 14 0 802.13 707.97 36.96 o 1 14 0 1939.30 1959.66 183.14 o 2 14 0 47.53 57.64 13.15 o 3 14 0 326.97 318.45 24.15 o 4 14 0 12.86 35.46 16.46 o 5 14 0 1294.01 1343.47 65.46 o 6 14 0 709.62 676.79 92.26 o 7 14 0 167.02 203.45 38.72 o 8 14 0 102.52 116.90 37.00 o 1 15 0 292.99 302.64 22.15 o 2 15 0 1568.99 1645.06 50.85 o 3 15 0 3704.68 3638.64 89.87 o 4 15 0 805.17 839.88 103.20 o 5 15 0 28.71 32.15 17.33 o 6 15 0 1072.92 1147.97 63.40 o 7 15 0 2097.43 1989.25 86.60 o 0 16 0 0.56 2.75 10.01 o 1 16 0 191.77 148.02 23.34 o 2 16 0 65.22 50.70 14.00 o 3 16 0 453.88 458.93 54.56 o 4 16 0 1923.61 1919.47 84.06 o 5 16 0 348.85 376.66 43.90 o 6 16 0 338.80 373.92 51.07 o 7 16 0 18.92 15.86 26.87 o 1 17 0 1411.77 1281.07 80.01 o 2 17 0 4988.88 5024.73 145.24 o 3 17 0 7333.83 7484.29 234.94 o 4 17 0 599.39 556.29 47.15 o 5 17 0 347.37 370.58 41.80 o 6 17 0 777.82 860.48 70.45 o 7 17 0 931.55 930.99 91.44 o 0 18 0 1851.89 1800.29 66.83 o 1 18 0 2205.57 2039.35 60.96 o 2 18 0 592.80 562.14 32.90 o 3 18 0 1916.76 1762.72 76.33 o 4 18 0 3014.05 2901.23 103.69 o 5 18 0 239.56 222.79 35.85 o 6 18 0 10.20 68.25 23.32 o 1 19 0 102.92 129.56 22.20 o 2 19 0 1061.30 1001.77 43.51 o 3 19 0 42.79 56.18 19.90 o 4 19 0 1245.45 1151.36 85.61 o 5 19 0 906.95 878.14 57.97 o 6 19 0 99.21 103.05 31.35 o 0 20 0 1325.91 1286.44 90.56 o 1 20 0 1202.00 1048.68 45.70 o 2 20 0 134.45 176.59 23.16 o 3 20 0 512.40 584.42 113.15 o 4 20 0 1712.03 1586.83 78.39 o 5 20 0 852.21 909.28 94.60 o 6 20 0 0.19 25.01 20.96 o 1 21 0 812.97 828.91 51.69 o 2 21 0 57.44 50.44 15.51 o 3 21 0 49.42 67.13 21.86 o 4 21 0 7.29 16.72 16.91 o 5 21 0 23.95 18.57 21.60 o 0 22 0 1068.19 906.41 78.79 o 1 22 0 553.50 543.19 47.23 o 2 22 0 72.53 66.73 16.63 o 3 22 0 1.72 27.75 16.46 o 4 22 0 582.42 663.80 109.44 o 5 22 0 1239.47 1213.94 169.67 o 1 23 0 1244.99 1319.24 69.30 o 2 23 0 283.28 286.37 58.25 o 3 23 0 218.23 254.38 55.58 o 4 23 0 8.52 35.66 21.56 o 0 24 0 2286.73 2272.17 132.53 o 1 24 0 1119.88 956.55 60.02 o 2 24 0 0.48 -21.02 17.44 o 3 24 0 451.19 480.89 49.84 o 4 24 0 931.77 873.86 85.06 o 1 25 0 2027.83 1991.39 90.08 o 2 25 0 1748.78 1726.77 124.04 o 0 26 0 278.52 327.05 62.28 o 1 26 0 0.17 3.67 41.62 o -9 1 1 169.78 158.34 22.70 o -8 1 1 688.32 684.78 39.80 o -7 1 1 852.57 990.57 59.80 o -6 1 1 4036.20 3991.24 68.28 o -5 1 1 3156.35 3100.20 53.53 o -4 1 1 3.77 5.64 5.43 o -3 1 1 28406.13 27431.17 489.76 o -2 1 1 52107.61 52795.83 654.84 o -1 1 1 2853.71 3104.19 51.83 o 0 1 1 106.05 85.91 4.98 o 1 1 1 6486.69 7104.92 83.45 o 2 1 1 35043.23 35593.70 290.44 o 3 1 1 5196.98 5283.51 51.77 o 4 1 1 3818.74 3906.60 86.25 o 5 1 1 976.56 1003.73 30.37 o 6 1 1 3.31 13.99 8.05 o 7 1 1 63.35 101.45 17.04 o 8 1 1 128.21 164.59 28.38 o 9 1 1 50.35 65.99 23.40 o -9 2 1 145.76 96.30 57.12 o -8 2 1 313.21 310.35 28.85 o -7 2 1 742.75 717.04 29.20 o -6 2 1 5128.72 5133.07 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7 1 417.46 476.07 23.43 o 4 7 1 323.92 339.60 26.47 o 5 7 1 508.14 534.07 24.16 o 6 7 1 1161.23 1074.26 42.49 o 7 7 1 298.26 328.18 29.39 o 8 7 1 107.58 84.86 17.81 o -9 8 1 44.34 66.30 24.50 o -8 8 1 1368.21 1291.83 64.43 o -7 8 1 530.80 569.30 43.13 o -6 8 1 1385.64 1421.23 126.56 o -5 8 1 5398.68 5704.42 147.10 o -4 8 1 2811.45 2805.27 60.33 o -3 8 1 3757.19 3780.24 57.08 o -2 8 1 333.25 344.80 16.62 o -1 8 1 2467.99 2190.57 73.82 o 0 8 1 2773.34 2359.13 44.85 o 1 8 1 738.63 701.63 21.00 o 2 8 1 321.83 318.45 12.35 o 3 8 1 42.70 42.61 8.08 o 4 8 1 1.91 14.81 10.93 o 5 8 1 3470.90 3521.19 119.55 o 6 8 1 488.09 467.08 46.10 o 7 8 1 753.58 687.75 47.49 o 8 8 1 96.54 77.49 20.67 o -9 9 1 67.84 145.85 27.90 o -8 9 1 1400.05 1467.97 174.62 o -7 9 1 3170.10 3190.83 155.39 o -6 9 1 1794.77 1844.94 69.70 o -5 9 1 945.74 931.45 48.56 o -4 9 1 1193.86 1107.47 48.33 o -3 9 1 17182.92 18447.36 197.51 o -2 9 1 6758.58 6435.29 96.65 o -1 9 1 3904.24 3875.94 111.87 o 0 9 1 296.34 404.83 17.97 o 1 9 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