#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201297.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_2201297_Fobs loop_ _publ_author_name 'Peng, Xu-Hong' 'Li, Yi-Zhi' 'Cai, Li-Xiang' 'Wang, Liu-Fang' 'Wu, Ji-Gui' _publ_section_title ; A novel polyoxometalate supramolecular compound: [La(H~2~O)~9~]~2~[V~10~O~28~]·8H~2~O ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i111 _journal_page_last i113 _journal_volume 58 _journal_year 2002 _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 98.420 _cell_angle_gamma 90.000 _cell_length_a 9.8180 _cell_length_b 11.9350 _cell_length_c 19.5140 _exptl_crystal_F_000 1656.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt6186Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WJG in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.34 _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 21114.21 28701.17 250.57 o 2 0 0 88.89 216.71 35.55 o 3 0 0 39381.29 37919.75 604.41 o 4 0 0 2508.17 2016.40 164.22 o 5 0 0 63615.42 57237.28 1019.21 o 6 0 0 20445.16 18361.81 657.74 o 7 0 0 114.18 137.14 38.09 o 8 0 0 8509.31 7776.96 551.08 o 9 0 0 6340.93 5996.73 523.15 o 10 0 0 9.42 11.00 101.58 o 11 0 0 1580.97 1503.42 169.30 o 1 1 0 6.58 161.68 28.78 o 2 1 0 15568.26 14278.21 305.59 o 3 1 0 613.06 528.23 55.02 o 4 1 0 1380.63 1290.09 82.11 o 5 1 0 55615.05 47482.01 954.03 o 6 1 0 1937.11 1775.15 183.69 o 7 1 0 4042.99 3808.48 358.08 o 8 1 0 2128.38 2084.13 217.55 o 9 1 0 407.86 458.81 71.95 o 10 1 0 2610.15 2564.95 264.11 o 11 1 0 5607.92 6319.25 659.44 o 0 2 0 2456.46 3727.22 151.53 o 1 2 0 3086.02 3609.55 154.07 o 2 2 0 4617.25 5128.20 220.09 o 3 2 0 6648.15 5833.35 253.96 o 4 2 0 10972.55 9191.49 363.16 o 5 2 0 6873.05 6521.57 387.70 o 6 2 0 117.59 95.66 37.25 o 7 2 0 6230.08 5918.85 436.80 o 8 2 0 1056.21 945.56 93.12 o 9 2 0 1428.91 1592.30 154.07 o 10 2 0 2590.85 2898.48 329.30 o 11 2 0 2795.43 3154.97 381.78 o 1 3 0 29816.46 37249.31 615.42 o 2 3 0 756.68 1285.86 148.99 o 3 3 0 162.59 159.15 24.55 o 4 3 0 31036.28 27133.43 694.99 o 5 3 0 27489.46 23389.28 712.77 o 6 3 0 309.43 324.22 55.02 o 7 3 0 16917.65 15082.40 711.07 o 8 3 0 863.90 876.15 82.96 o 9 3 0 3004.14 3226.92 343.69 o 10 3 0 13600.51 14162.24 852.44 o 11 3 0 720.36 724.62 102.43 o 0 4 0 85.47 479.98 82.96 o 1 4 0 17085.91 19855.07 497.75 o 2 4 0 34424.52 34442.26 699.22 o 3 4 0 22001.15 22203.31 622.19 o 4 4 0 9833.80 9541.10 441.04 o 5 4 0 11528.70 10677.97 515.53 o 6 4 0 4143.32 4559.34 385.17 o 7 4 0 37.57 0.00 51.64 o 8 4 0 3323.84 3430.09 315.75 o 9 4 0 4749.57 5180.69 516.38 o 10 4 0 171.27 182.85 65.18 o 11 4 0 139.46 109.20 65.18 o 1 5 0 3202.03 3760.23 256.49 o 2 5 0 2098.18 1449.24 137.14 o 3 5 0 10.14 70.26 28.78 o 4 5 0 687.56 982.81 94.81 o 5 5 0 4029.30 3011.06 244.64 o 6 5 0 30888.08 28424.36 974.34 o 7 5 0 7.34 26.24 104.97 o 8 5 0 337.18 319.14 66.87 o 9 5 0 75.99 80.42 51.64 o 10 5 0 241.25 259.03 71.95 o 0 6 0 22546.03 25192.36 750.01 o 1 6 0 1089.64 1229.99 142.21 o 2 6 0 6821.00 7247.88 411.41 o 3 6 0 11253.81 11810.61 568.01 o 4 6 0 2741.81 2728.33 228.56 o 5 6 0 2419.35 2280.52 214.17 o 6 6 0 23587.31 23308.86 933.71 o 7 6 0 0.13 38.94 45.71 o 8 6 0 300.14 237.02 62.64 o 9 6 0 4604.88 4762.51 481.67 o 10 6 0 3238.84 3474.95 346.23 o 1 7 0 33957.26 34063.02 957.41 o 2 7 0 7314.01 8578.61 477.44 o 3 7 0 3547.79 3975.25 335.22 o 4 7 0 29032.21 28488.70 920.16 o 5 7 0 2317.44 2713.94 272.58 o 6 7 0 744.66 745.78 80.42 o 7 7 0 1769.48 1880.96 215.86 o 8 7 0 14097.27 13871.03 876.15 o 9 7 0 2406.75 2278.83 232.79 o 10 7 0 1122.28 921.01 115.13 o 0 8 0 1115.13 1803.08 209.09 o 1 8 0 5941.28 6457.24 440.19 o 2 8 0 271.18 200.62 46.56 o 3 8 0 22125.34 22866.13 875.30 o 4 8 0 3647.44 3513.89 292.05 o 5 8 0 1564.63 1612.62 173.54 o 6 8 0 3141.53 3237.08 317.44 o 7 8 0 159.22 256.49 63.49 o 8 8 0 2213.69 2286.44 260.73 o 9 8 0 2204.56 2409.19 259.03 o 1 9 0 12880.49 12310.90 661.98 o 2 9 0 24.48 71.95 38.09 o 3 9 0 177.75 258.19 49.10 o 4 9 0 4556.18 4347.71 428.34 o 5 9 0 3339.89 3757.69 338.61 o 6 9 0 406.56 469.82 71.95 o 7 9 0 3478.60 3509.66 345.38 o 8 9 0 35.10 5.08 40.63 o 0 10 0 1893.64 2327.92 259.03 o 1 10 0 2853.93 2898.48 284.43 o 2 10 0 2257.80 2480.30 270.89 o 3 10 0 7742.32 8148.58 606.11 o 4 10 0 3791.69 3540.14 349.61 o 5 10 0 2693.22 2547.17 278.50 o 6 10 0 5367.47 5375.39 521.45 o 7 10 0 3060.49 3065.24 298.82 o 8 10 0 1000.38 937.09 112.59 o 1 11 0 5228.43 5798.64 525.69 o 2 11 0 6930.88 6882.19 571.40 o 3 11 0 328.21 411.41 70.26 o 4 11 0 7257.18 7337.61 610.34 o 5 11 0 393.78 441.04 81.27 o 6 11 0 26.56 8.47 117.67 o 7 11 0 1573.30 1438.23 142.21 o 0 12 0 1594.63 1595.69 175.23 o 1 12 0 70.63 102.43 60.95 o 2 12 0 0.11 23.70 49.10 o 3 12 0 57.54 38.09 135.44 o 4 12 0 180.66 126.98 153.22 o 5 12 0 468.92 410.56 89.73 o 6 12 0 187.85 116.82 173.54 o 1 13 0 3470.58 3624.79 375.01 o 2 13 0 17670.88 17082.72 939.63 o 3 13 0 3036.37 3345.44 378.39 o 4 13 0 3730.41 3654.42 349.61 o 0 14 0 5101.02 5473.58 566.32 o 1 14 0 87.28 26.24 48.25 o -11 1 1 24.38 1.69 88.04 o -10 1 1 5883.45 6918.59 579.86 o -9 1 1 5062.94 5178.99 499.45 o -8 1 1 1717.04 2206.02 242.10 o -7 1 1 8268.36 8592.15 517.22 o -6 1 1 20088.04 18496.41 669.60 o -5 1 1 103320.23 83989.77 1158.04 o -4 1 1 1935.96 2314.38 192.16 o -3 1 1 20823.35 18235.68 408.02 o -2 1 1 9477.87 7909.86 211.63 o -1 1 1 83837.02 67426.81 1738.75 o 0 1 1 17438.83 29712.43 1401.83 o 1 1 1 1806.68 2193.33 106.66 o 2 1 1 13402.62 15983.10 369.08 o 3 1 1 2965.48 3553.68 213.32 o 4 1 1 3111.11 3411.47 245.49 o 5 1 1 4468.40 4837.00 330.14 o 6 1 1 1651.22 1743.83 191.31 o 7 1 1 57.60 60.95 103.28 o 8 1 1 2260.11 2122.22 213.32 o 9 1 1 3825.49 3532.52 330.14 o 10 1 1 3255.30 3351.36 345.38 o 11 1 1 1399.69 1251.15 131.21 o -11 2 1 3706.90 4141.16 411.41 o -10 2 1 1325.29 1474.63 153.22 o -9 2 1 152.23 148.14 47.40 o -8 2 1 13854.95 14345.93 766.10 o -7 2 1 743.51 699.22 78.73 o -6 2 1 7324.53 7873.46 482.51 o -5 2 1 1571.48 1927.52 221.79 o -4 2 1 38903.30 30014.12 653.51 o -3 2 1 21163.80 20614.39 488.44 o -2 2 1 45571.93 38463.22 519.76 o -1 2 1 4501.31 5000.38 198.93 o 0 2 1 38721.84 40900.75 429.18 o 1 2 1 64713.66 66554.05 679.75 o 2 2 1 1599.53 1235.07 86.34 o 3 2 1 34472.88 33466.22 646.74 o 4 2 1 69253.63 60476.90 1009.90 o 5 2 1 9488.36 9630.83 461.35 o 6 2 1 27749.61 26140.46 826.20 o 7 2 1 1814.97 1530.50 154.91 o 8 2 1 2.27 16.93 85.50 o 9 2 1 14591.76 14138.54 794.03 o 10 2 1 2562.62 2552.25 256.49 o 11 2 1 1068.84 1251.15 131.21 o -11 3 1 237.07 292.05 81.27 o -10 3 1 2172.52 2397.34 271.73 o -9 3 1 931.58 1131.79 116.82 o -8 3 1 2528.23 2550.56 278.50 o -7 3 1 2046.55 1995.24 171.00 o -6 3 1 1617.52 1941.91 196.39 o -5 3 1 1889.89 1787.00 181.15 o -4 3 1 11347.76 10776.17 447.81 o -3 3 1 1170.35 892.23 72.80 o -2 3 1 577.52 620.50 57.56 o -1 3 1 5189.34 5674.21 230.25 o 0 3 1 734.71 719.94 49.98 o 1 3 1 18983.68 19611.27 424.11 o 2 3 1 15389.95 16259.06 432.57 o 3 3 1 6891.21 7329.99 349.61 o 4 3 1 9615.49 8752.99 397.86 o 5 3 1 4819.60 4029.42 296.28 o 6 3 1 4653.88 4553.42 375.01 o 7 3 1 118.39 195.55 42.33 o 8 3 1 3211.62 3076.24 308.98 o 9 3 1 45.61 25.40 121.05 o 10 3 1 2586.94 3067.78 339.45 o 11 3 1 5485.67 5987.42 632.35 o -11 4 1 1835.25 2050.27 204.86 o -10 4 1 92.00 49.94 165.92 o -9 4 1 1694.86 1665.95 198.09 o -8 4 1 3614.17 3575.69 342.84 o -7 4 1 707.55 686.53 66.87 o -6 4 1 8835.58 9154.24 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919.01 823.66 94.81 o 8 10 1 2567.03 2613.20 270.89 o -7 11 1 1494.10 1493.26 145.60 o -6 11 1 3423.63 3853.35 390.24 o -5 11 1 199.97 198.09 64.34 o -4 11 1 7934.89 9118.69 681.45 o -3 11 1 664.49 552.78 76.19 o -2 11 1 242.92 198.93 64.34 o -1 11 1 19603.24 19376.78 917.62 o 0 11 1 30.49 14.57 47.37 o 1 11 1 241.74 121.05 128.67 o 2 11 1 12845.70 13220.91 798.27 o 3 11 1 1740.89 1725.20 146.45 o 4 11 1 1836.13 2206.02 246.34 o 5 11 1 7349.98 7375.71 633.20 o 6 11 1 266.35 215.02 66.87 o 7 11 1 1018.74 932.02 107.51 o -6 12 1 8643.74 8359.36 689.07 o -5 12 1 2408.70 2305.07 234.49 o -4 12 1 1.96 39.79 99.89 o -3 12 1 18543.05 18471.01 963.34 o -2 12 1 203.67 145.60 56.72 o -1 12 1 323.60 430.88 81.27 o 0 12 1 8495.17 8170.80 444.07 o 1 12 1 6013.50 6195.66 589.18 o 2 12 1 1647.80 1599.92 168.46 o 3 12 1 1301.56 1202.05 106.66 o 4 12 1 2859.88 2922.18 323.37 o 5 12 1 80.40 60.95 165.92 o 6 12 1 1534.94 1224.06 115.13 o -4 13 1 1911.97 1842.87 192.16 o -3 13 1 1442.22 1672.72 174.38 o 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