#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017327.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_2017327_Fobs loop_ _publ_author_name 'Huang, Xihe' 'Liu, Zhongqian' 'Huang, Changcang' 'Shen, Lijuan' 'Yan, Xiaobao' _publ_section_title ; New organically templated vanadium tellurites: (H~2~pn)[V~2~TeO~8~] (pn is propane-1,3-diamine) ; _journal_coeditor_code FA3204 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m404 _journal_page_last m406 _journal_volume 65 _journal_year 2009 _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 95.712 _cell_angle_gamma 90.000 _cell_length_a 8.6312 _cell_length_b 8.4130 _cell_length_c 15.3007 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file fa3204Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.61 _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 2 0 0 314.99 439.87 7.56 o 4 0 0 12003.49 11427.50 133.02 o 6 0 0 8024.83 8280.41 143.60 o 8 0 0 6022.46 5924.62 194.24 o 10 0 0 8739.58 8437.61 299.29 o 1 1 0 9253.23 9674.83 100.52 o 2 1 0 18732.35 19041.31 149.65 o 3 1 0 19917.26 20335.97 319.70 o 4 1 0 5739.98 5880.03 96.74 o 5 1 0 1002.42 1012.76 58.20 o 6 1 0 10210.73 10288.53 280.40 o 7 1 0 5528.04 5429.58 211.62 o 8 1 0 402.92 384.70 24.94 o 9 1 0 198.89 218.42 12.85 o 10 1 0 58.68 65.75 22.67 o 11 1 0 3265.74 3019.37 185.17 o 0 2 0 188.69 266.79 4.53 o 1 2 0 18049.14 16962.89 122.44 o 2 2 0 3240.03 3315.64 67.27 o 3 2 0 2987.56 3017.86 32.50 o 4 2 0 9420.49 9598.50 161.74 o 5 2 0 2895.65 2940.77 88.43 o 6 2 0 22.05 30.99 9.07 o 7 2 0 110.83 110.34 10.58 o 8 2 0 2525.86 2581.77 116.39 o 9 2 0 3743.08 3632.31 206.33 o 10 2 0 0.87 23.43 15.12 o 1 3 0 4732.41 4468.21 43.08 o 2 3 0 2701.72 2653.57 49.13 o 3 3 0 2776.73 2915.83 63.49 o 4 3 0 851.70 819.27 30.99 o 5 3 0 131.89 153.42 17.38 o 6 3 0 176.81 159.47 15.87 o 7 3 0 3891.87 3640.63 145.11 o 8 3 0 1122.45 1052.06 52.91 o 9 3 0 0.13 4.53 12.85 o 10 3 0 3016.37 2780.54 312.90 o 0 4 0 14591.27 14225.43 348.42 o 1 4 0 8323.21 8407.38 117.90 o 2 4 0 1465.32 1569.77 31.74 o 3 4 0 140.20 132.26 10.58 o 4 4 0 4516.75 4533.21 160.98 o 5 4 0 22610.97 20889.96 988.57 o 6 4 0 889.70 865.38 51.39 o 7 4 0 3164.68 2948.33 204.82 o 8 4 0 1303.10 1129.90 96.74 o 9 4 0 1605.23 1351.35 213.89 o 10 4 0 1006.63 841.19 192.73 o 1 5 0 3690.27 3690.51 65.00 o 2 5 0 26153.66 25792.75 617.48 o 3 5 0 2811.97 2890.13 99.76 o 4 5 0 5474.10 5369.11 106.57 o 5 5 0 1320.25 1325.65 67.27 o 6 5 0 12461.93 11869.64 708.93 o 7 5 0 273.99 259.99 25.70 o 8 5 0 1754.40 1488.15 210.11 o 9 5 0 16.27 5.29 19.65 o 0 6 0 15452.65 15656.89 216.91 o 1 6 0 14569.14 14406.82 213.89 o 2 6 0 149.45 165.52 22.67 o 3 6 0 4306.76 4392.64 147.38 o 4 6 0 1163.10 1185.07 36.28 o 5 6 0 2951.96 2940.77 66.51 o 6 6 0 989.64 953.05 62.73 o 7 6 0 94.20 80.11 17.38 o 8 6 0 330.22 331.03 29.48 o 9 6 0 4730.89 4943.61 167.03 o 1 7 0 170.50 181.39 14.36 o 2 7 0 2572.09 2565.90 52.15 o 3 7 0 9265.81 9182.82 242.61 o 4 7 0 24.76 45.35 12.09 o 5 7 0 1446.44 1376.29 50.64 o 6 7 0 1159.47 1111.76 95.98 o 7 7 0 1535.20 1618.14 21.92 o 8 7 0 210.20 235.81 46.86 o 0 8 0 1839.23 1914.41 24.94 o 1 8 0 1.54 6.05 11.34 o 2 8 0 13.19 21.16 20.41 o 3 8 0 200.53 190.46 21.92 o 4 8 0 647.42 628.82 45.35 o 5 8 0 1904.29 2035.34 56.68 o 6 8 0 3.43 6.05 18.89 o 7 8 0 1121.84 1234.96 51.39 o 1 9 0 2930.26 2642.99 254.70 o 2 9 0 2336.29 2336.89 41.57 o 3 9 0 578.31 591.03 37.79 o 4 9 0 13.95 2.27 16.63 o 5 9 0 435.98 466.32 24.19 o 6 9 0 214.24 211.62 25.70 o 0 10 0 2967.75 2936.23 91.45 o 1 10 0 292.16 266.79 21.16 o 2 10 0 273.46 300.80 26.45 o 3 10 0 736.34 773.93 34.77 o 4 10 0 5502.35 5583.00 136.04 o -11 0 1 201.27 218.42 20.41 o -9 0 1 4040.59 4006.43 176.10 o -7 0 1 460.11 445.91 20.41 o -5 0 1 3830.81 3962.59 20.41 o -3 0 1 23617.37 23993.22 103.54 o -1 0 1 58861.23 50686.88 397.54 o 1 0 1 9861.87 9540.30 21.16 o 3 0 1 1567.01 2085.22 18.89 o 5 0 1 17738.67 17951.46 47.61 o 7 0 1 1737.89 1750.40 54.42 o 9 0 1 13026.07 13295.81 65.75 o 11 0 1 10.13 13.60 17.38 o -11 1 1 229.52 224.47 20.41 o -10 1 1 2618.02 2581.77 132.26 o -9 1 1 73.02 80.11 21.16 o -8 1 1 1271.59 1260.65 78.60 o -7 1 1 2790.43 2895.42 102.03 o -6 1 1 18512.26 18091.28 337.84 o -5 1 1 2.07 12.85 12.09 o -4 1 1 3518.75 3980.73 37.79 o -3 1 1 9393.04 9914.42 56.68 o -2 1 1 34520.76 33670.33 456.50 o 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92.21 o 9 2 1 272.12 266.79 15.87 o 10 2 1 945.14 874.45 64.24 o -10 3 1 2674.09 2426.83 238.07 o -9 3 1 33.71 36.28 19.65 o -8 3 1 862.19 854.04 44.59 o -7 3 1 3590.15 3445.63 157.96 o -6 3 1 1905.18 1970.34 86.92 o -5 3 1 20180.16 19535.59 679.45 o -4 3 1 4624.36 4533.21 97.50 o -3 3 1 2312.38 2409.45 49.13 o -2 3 1 10614.02 10450.27 297.78 o -1 3 1 10023.31 9342.29 210.11 o 0 3 1 59.72 61.22 6.80 o 1 3 1 5753.82 6204.26 38.55 o 2 3 1 4036.88 4196.13 64.24 o 3 3 1 3632.84 3740.39 102.03 o 4 3 1 1077.80 1128.39 40.81 o 5 3 1 4585.57 4712.33 127.73 o 6 3 1 200.43 204.82 15.87 o 7 3 1 4533.95 4394.15 251.68 o 8 3 1 1646.02 1290.88 188.19 o 9 3 1 135.70 119.41 28.72 o 10 3 1 1154.29 1029.38 147.38 o -10 4 1 311.91 182.90 83.89 o -9 4 1 460.54 397.54 59.71 o -8 4 1 8633.35 8161.75 555.50 o -7 4 1 1362.60 1249.32 83.89 o -6 4 1 997.15 973.45 58.95 o -5 4 1 81.60 89.18 11.34 o -4 4 1 9182.88 8974.98 341.62 o -3 4 1 1160.44 1226.64 61.22 o -2 4 1 4253.57 4612.57 38.55 o -1 4 1 18943.32 18670.21 406.61 o 0 4 1 6518.32 6507.33 124.70 o 1 4 1 660.29 722.53 15.87 o 2 4 1 6498.89 6539.83 154.94 o 3 4 1 5802.82 5758.34 147.38 o 4 4 1 11331.81 10990.66 421.73 o 5 4 1 4158.65 4082.76 199.53 o 6 4 1 1196.12 1126.88 68.02 o 7 4 1 116.26 105.05 12.85 o 8 4 1 725.49 670.38 74.82 o 9 4 1 4441.46 3955.04 566.08 o 10 4 1 1590.23 1157.87 291.73 o -9 5 1 106.76 86.16 24.94 o -8 5 1 350.33 276.62 41.57 o -7 5 1 6319.62 5679.74 523.76 o -6 5 1 220.37 201.04 14.36 o -5 5 1 745.83 765.61 37.79 o -4 5 1 1864.11 1866.79 71.80 o -3 5 1 13453.82 13217.21 238.07 o -2 5 1 736.04 763.35 21.92 o -1 5 1 6697.79 6876.15 102.03 o 0 5 1 118.19 124.70 9.07 o 1 5 1 11293.89 11239.31 272.84 o 2 5 1 1795.77 1911.39 76.33 o 3 5 1 18650.80 18482.78 704.39 o 4 5 1 1970.96 1993.01 80.87 o 5 5 1 3542.19 3491.74 102.79 o 6 5 1 532.02 510.16 22.67 o 7 5 1 7945.61 7463.40 566.84 o 8 5 1 3.24 1.51 22.67 o 9 5 1 0.73 6.80 23.43 o -9 6 1 117.96 106.57 20.41 o -8 6 1 1081.38 885.78 139.06 o -7 6 1 71.56 67.27 20.41 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10.58 o 9 1 2 291.48 281.91 29.48 o 10 1 2 9.19 16.63 18.14 o -11 2 2 51.52 39.30 18.14 o -10 2 2 274.06 282.66 26.45 o -9 2 2 1573.65 1547.10 74.82 o -8 2 2 18101.37 17887.22 847.24 o -7 2 2 2542.74 2592.35 119.41 o -6 2 2 4281.81 4310.26 123.19 o -5 2 2 1772.97 1816.16 52.15 o -4 2 2 11501.76 11788.77 193.48 o -3 2 2 3337.66 3241.57 46.10 o -2 2 2 26939.65 27723.79 390.74 o -1 2 2 5469.42 5375.92 122.44 o 0 2 2 34156.08 34124.55 874.45 o 1 2 2 3695.38 3731.32 30.23 o 2 2 2 14485.25 3.78 5078.14 o 3 2 2 2323.86 2592.35 37.03 o 4 2 2 12973.95 12834.78 297.02 o 5 2 2 8694.50 8766.38 212.38 o 6 2 2 6352.44 6310.07 204.06 o 7 2 2 80.67 97.50 24.19 o 8 2 2 14.52 24.19 13.60 o 9 2 2 1639.81 1583.37 83.89 o 10 2 2 4526.57 4108.46 318.94 o -10 3 2 4313.63 3947.48 338.59 o -9 3 2 15.22 25.70 15.87 o -8 3 2 312.11 321.21 20.41 o -7 3 2 224.52 258.48 18.89 o -6 3 2 18139.19 17807.11 606.90 o -5 3 2 9781.35 9550.88 190.46 o -4 3 2 5738.49 5877.76 117.15 o -3 3 2 6512.72 6456.69 77.09 o -2 3 2 9519.87 8867.65 234.29 o -1 3 2 389.51 362.02 10.58 o 0 3 2 5115.95 5448.47 85.40 o 1 3 2 1828.89 1937.84 41.57 o 2 3 2 18325.97 19084.39 65.75 o 3 3 2 11921.83 12661.71 370.34 o 4 3 2 24155.36 23124.83 1301.47 o 5 3 2 1393.45 1414.83 61.22 o 6 3 2 1856.35 1859.99 69.53 o 7 3 2 7461.33 7189.05 342.37 o 8 3 2 4495.95 4035.15 286.44 o 9 3 2 106.90 80.11 15.87 o 10 3 2 313.93 253.19 53.66 o -10 4 2 18.85 25.70 21.16 o -9 4 2 5359.41 4982.91 442.89 o -8 4 2 111.18 103.54 13.60 o -7 4 2 2387.77 2274.16 150.40 o -6 4 2 1635.57 1559.95 86.92 o -5 4 2 9137.98 8831.38 311.38 o -4 4 2 955.63 1018.80 59.71 o -3 4 2 4482.67 4564.20 108.83 o -2 4 2 7433.83 7770.25 175.34 o -1 4 2 1.67 19.65 15.87 o 0 4 2 22.63 38.55 12.85 o 1 4 2 20223.66 20197.66 667.36 o 2 4 2 775.50 786.02 29.48 o 3 4 2 3183.72 3196.98 25.70 o 4 4 2 13.08 20.41 12.09 o 5 4 2 13831.94 13236.10 590.27 o 6 4 2 2.61 11.34 16.63 o 7 4 2 68.75 71.04 22.67 o 8 4 2 883.25 798.87 107.32 o 9 4 2 2590.67 2439.68 417.19 o 10 4 2 95.04 80.87 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