#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014310.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_2014310_Fobs loop_ _publ_author_name 'Sun, Fen' 'Li, Yan-Tuan' 'Wu, Zhi-Yong' 'Wang, Da-Qi' 'Dou, Jian-Min' _publ_section_title ; Tetrapiperidinium di-\m-methoxy-di-\m~5~-oxo-tetra-\m~3~-oxo-dodeca-\m~2~-oxo-octaoxodecavanadate ; _journal_coeditor_code BG1023 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m60 _journal_page_last m62 _journal_volume 62 _journal_year 2006 _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 90.577 _cell_angle_gamma 90.000 _cell_length_a 10.5460 _cell_length_b 12.9498 _cell_length_c 16.0331 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.8334 _[local]_cod_data_source_file bg1023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B25 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 344.58 _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 17270.54 18412.65 213.15 o 4 0 0 21469.09 24135.48 284.98 o 6 0 0 11095.49 11646.67 166.38 o 8 0 0 1872.64 1952.95 60.37 o 10 0 0 625.45 549.02 28.02 o 12 0 0 2091.25 2024.00 77.91 o 1 1 0 72567.55 78377.84 649.31 o 2 1 0 3322.03 2679.53 61.74 o 3 1 0 125.72 165.85 8.46 o 4 1 0 35438.79 38218.72 562.10 o 5 1 0 56891.66 61074.48 1228.80 o 6 1 0 9540.73 10499.20 89.48 o 7 1 0 2788.23 2728.35 39.55 o 8 1 0 1509.35 1525.59 27.53 o 9 1 0 1827.86 1769.64 31.32 o 10 1 0 76.94 87.07 13.36 o 11 1 0 103.20 100.63 18.32 o 12 1 0 10.88 7.76 20.24 o 0 2 0 23441.09 29384.13 351.99 o 1 2 0 163.10 140.03 5.72 o 2 2 0 11022.03 12302.86 67.56 o 3 2 0 13099.25 12586.95 68.46 o 4 2 0 21949.62 22004.83 114.71 o 5 2 0 47994.51 53395.09 312.91 o 6 2 0 10323.23 11372.92 102.83 o 7 2 0 6832.09 6502.02 58.89 o 8 2 0 750.34 701.94 20.17 o 9 2 0 1279.78 1359.72 81.90 o 10 2 0 3689.09 3791.87 86.32 o 11 2 0 277.32 216.74 41.82 o 1 3 0 6246.88 7973.76 89.12 o 2 3 0 75.87 49.98 6.15 o 3 3 0 7002.13 6850.30 44.10 o 4 3 0 6449.12 6442.82 50.31 o 5 3 0 14772.06 15301.12 87.10 o 6 3 0 444.97 441.70 11.95 o 7 3 0 469.19 506.68 14.61 o 8 3 0 5956.14 6071.85 82.21 o 9 3 0 5895.06 6102.73 140.68 o 10 3 0 1658.26 1693.74 47.44 o 11 3 0 1326.33 1345.38 82.57 o 12 3 0 405.26 350.64 42.27 o 0 4 0 496.52 798.37 27.43 o 1 4 0 16994.86 17107.75 223.08 o 2 4 0 9307.83 8530.22 53.28 o 3 4 0 555.83 653.01 11.60 o 4 4 0 167.29 124.91 9.52 o 5 4 0 60.39 90.73 8.27 o 6 4 0 886.77 800.36 18.64 o 7 4 0 269.69 279.25 14.19 o 8 4 0 0.39 -5.47 10.16 o 9 4 0 2075.40 2163.80 72.64 o 10 4 0 2247.87 2394.52 61.46 o 11 4 0 427.51 409.82 32.23 o 12 4 0 27.97 2.88 16.75 o 1 5 0 5058.25 5027.57 42.26 o 2 5 0 50.78 15.55 6.37 o 3 5 0 703.36 786.19 13.72 o 4 5 0 1.07 2.15 5.04 o 5 5 0 7.43 3.14 5.11 o 6 5 0 12809.08 12754.98 93.51 o 7 5 0 1455.47 1509.19 33.69 o 8 5 0 612.94 633.05 24.61 o 9 5 0 17.11 21.90 22.82 o 10 5 0 0.28 13.36 15.66 o 11 5 0 54.69 37.22 18.74 o 0 6 0 2415.69 2232.52 38.32 o 1 6 0 2021.13 2374.59 28.21 o 2 6 0 125.33 136.81 9.10 o 3 6 0 1381.92 1486.08 22.33 o 4 6 0 44.32 50.41 6.79 o 5 6 0 1426.72 1430.98 20.92 o 6 6 0 3270.64 3303.65 67.64 o 7 6 0 199.97 173.87 22.58 o 8 6 0 266.10 269.58 26.43 o 9 6 0 6.56 8.79 15.62 o 10 6 0 195.91 159.86 38.67 o 11 6 0 1243.10 1218.16 54.69 o 1 7 0 192.74 213.67 11.22 o 2 7 0 809.77 804.52 26.81 o 3 7 0 191.91 204.80 11.41 o 4 7 0 2967.34 2701.03 33.36 o 5 7 0 629.46 638.67 18.71 o 6 7 0 1376.02 1249.95 31.69 o 7 7 0 188.72 209.08 39.12 o 8 7 0 929.11 932.68 40.10 o 9 7 0 15.30 45.97 18.53 o 10 7 0 804.47 810.16 41.36 o 11 7 0 871.52 903.62 45.77 o 0 8 0 1889.50 1666.87 38.22 o 1 8 0 40.47 32.79 8.23 o 2 8 0 250.42 187.47 14.25 o 3 8 0 3507.35 3415.55 39.85 o 4 8 0 527.39 560.14 33.35 o 5 8 0 20.10 30.61 15.17 o 6 8 0 181.39 173.81 21.88 o 7 8 0 411.00 354.87 28.35 o 8 8 0 394.64 438.37 33.14 o 9 8 0 9.24 18.25 17.22 o 10 8 0 392.93 491.50 37.36 o 1 9 0 1156.12 1098.89 23.79 o 2 9 0 296.29 292.89 15.08 o 3 9 0 107.90 108.55 11.46 o 4 9 0 23.66 10.59 15.17 o 5 9 0 20.21 19.25 16.60 o 6 9 0 58.00 37.43 16.50 o 7 9 0 149.86 203.13 23.90 o 8 9 0 568.96 583.37 37.43 o 9 9 0 23.00 -23.66 23.66 o 10 9 0 0.18 -15.20 25.80 o 0 10 0 903.63 926.15 33.53 o 1 10 0 75.03 56.98 13.68 o 2 10 0 1005.94 974.02 26.35 o 3 10 0 5.91 21.09 12.47 o 4 10 0 968.13 993.44 77.46 o 5 10 0 100.16 76.24 18.36 o 6 10 0 357.02 402.19 33.67 o 7 10 0 766.33 702.65 37.90 o 8 10 0 10.18 10.89 18.69 o 9 10 0 323.60 370.89 36.04 o 1 11 0 312.20 355.56 18.19 o 2 11 0 15.95 15.89 11.90 o 3 11 0 495.97 465.80 28.92 o 4 11 0 52.57 28.65 15.72 o 5 11 0 1105.02 1119.30 70.54 o 6 11 0 71.01 85.55 21.74 o 7 11 0 300.37 339.97 32.37 o 8 11 0 160.49 143.35 36.54 o 0 12 0 458.04 487.41 28.55 o 1 12 0 0.05 -11.56 11.56 o 2 12 0 540.72 502.03 31.36 o 3 12 0 158.23 210.09 35.81 o 4 12 0 722.37 684.06 35.76 o 5 12 0 3.29 -1.00 23.61 o 6 12 0 1175.95 1228.57 82.01 o 7 12 0 142.78 94.32 24.11 o 8 12 0 592.36 617.09 43.88 o 1 13 0 673.84 699.47 28.68 o 2 13 0 21.99 29.72 32.83 o 3 13 0 601.00 612.41 53.29 o 4 13 0 0.11 -10.07 16.28 o 5 13 0 194.17 173.74 26.50 o 6 13 0 0.01 -17.61 17.61 o 0 14 0 378.45 344.68 44.41 o 1 14 0 7.07 7.62 16.65 o 2 14 0 983.35 1033.20 44.16 o 3 14 0 154.91 176.05 26.32 o 4 14 0 38.25 43.84 21.18 o 5 14 0 88.70 64.77 21.62 o 1 15 0 35.30 -4.50 27.32 o 2 15 0 3.95 -2.40 16.49 o 3 15 0 427.92 468.44 89.94 o -11 0 1 26.01 45.75 22.60 o -9 0 1 916.87 966.75 27.36 o -7 0 1 3289.02 3440.74 54.04 o -5 0 1 20490.28 22132.50 268.91 o -3 0 1 872.00 1058.63 19.66 o 1 0 1 72002.20 73582.81 855.63 o 3 0 1 830.50 959.50 28.44 o 5 0 1 59956.09 61743.90 689.13 o 7 0 1 15716.85 16150.88 225.06 o 9 0 1 417.06 413.03 33.05 o 11 0 1 2244.71 2062.68 74.20 o -12 1 1 2.33 0.53 13.71 o -11 1 1 5.39 -4.61 19.45 o -10 1 1 894.75 869.64 34.06 o -9 1 1 4.29 -2.22 8.05 o -8 1 1 0.04 -5.28 6.44 o -7 1 1 599.19 569.67 16.54 o -6 1 1 3748.73 3826.78 39.07 o -5 1 1 5021.31 5156.36 44.41 o -4 1 1 6045.55 5669.08 44.29 o -3 1 1 9667.59 10627.63 147.38 o -2 1 1 85.78 64.63 7.20 o -1 1 1 2245.62 2578.73 23.65 o 0 1 1 118734.84 111992.98 927.64 o 1 1 1 236.57 370.54 25.44 o 2 1 1 5528.34 6061.25 51.32 o 3 1 1 33207.44 35859.77 1112.28 o 4 1 1 8360.66 8702.67 87.44 o 5 1 1 31742.84 33350.04 512.86 o 6 1 1 1225.98 1714.48 173.01 o 7 1 1 9501.51 10116.80 367.11 o 8 1 1 2290.85 2520.17 40.76 o 9 1 1 710.77 732.78 26.77 o 10 1 1 155.30 211.42 15.03 o 11 1 1 1.66 9.22 17.54 o 12 1 1 4379.30 4281.61 115.23 o -12 2 1 74.37 73.52 27.54 o -11 2 1 60.10 32.75 16.03 o -10 2 1 380.09 425.99 23.24 o -9 2 1 1508.92 1552.77 35.50 o -8 2 1 492.66 405.57 16.05 o -7 2 1 333.00 384.58 24.92 o -6 2 1 1223.77 1385.14 22.57 o -5 2 1 21597.75 22880.87 153.11 o -4 2 1 4549.78 4315.10 36.88 o -3 2 1 20.16 18.62 3.66 o -2 2 1 353.93 503.85 13.82 o -1 2 1 2991.98 3566.24 32.96 o 0 2 1 7962.15 7589.19 48.58 o 1 2 1 6407.82 7084.01 53.74 o 2 2 1 17160.29 17723.90 104.69 o 3 2 1 5367.76 5609.27 41.22 o 4 2 1 7113.75 7726.51 65.41 o 5 2 1 13699.33 14958.46 94.16 o 6 2 1 7066.17 7041.12 55.61 o 7 2 1 6078.65 6233.02 77.04 o 8 2 1 7417.83 7664.95 102.92 o 9 2 1 3711.22 3660.35 39.89 o 10 2 1 838.46 855.29 28.97 o 11 2 1 95.01 60.22 38.39 o 12 2 1 389.33 327.82 40.47 o -11 3 1 14.11 -2.29 14.26 o -10 3 1 579.14 581.53 25.75 o -9 3 1 1075.24 1065.50 30.69 o -8 3 1 712.65 697.52 24.55 o -7 3 1 588.21 555.67 13.87 o -6 3 1 4608.59 4616.91 37.29 o -5 3 1 444.03 567.45 11.29 o -4 3 1 5059.99 5348.50 43.55 o -3 3 1 1200.23 1176.69 13.32 o -2 3 1 23107.72 24390.62 128.19 o -1 3 1 40197.38 45987.89 310.57 o 0 3 1 36.20 50.29 5.84 o 1 3 1 1311.11 1184.11 15.95 o 2 3 1 43620.16 46456.75 241.50 o 3 3 1 3338.36 3210.40 26.71 o 4 3 1 293.34 150.61 7.21 o 5 3 1 2701.60 2916.43 32.10 o 6 3 1 34.32 36.05 6.31 o 7 3 1 1913.33 2040.03 42.47 o 8 3 1 81.50 110.05 14.01 o 9 3 1 1060.12 1155.82 31.03 o 10 3 1 5942.48 6017.64 99.05 o 11 3 1 560.21 529.72 51.60 o 12 3 1 68.80 75.05 20.89 o -12 4 1 0.33 0.56 19.45 o -11 4 1 38.81 31.10 24.51 o -10 4 1 755.54 746.85 36.55 o -9 4 1 648.21 567.40 24.70 o -8 4 1 62.48 59.65 12.97 o -7 4 1 365.49 346.68 18.86 o -6 4 1 8084.74 8133.36 65.97 o -5 4 1 4.73 22.87 6.27 o -4 4 1 738.02 729.73 12.03 o -3 4 1 8142.43 7808.44 54.41 o -2 4 1 5340.65 4586.01 45.20 o -1 4 1 1310.41 1578.45 18.75 o 0 4 1 8394.53 8275.00 90.59 o 1 4 1 779.21 632.52 13.50 o 2 4 1 1481.76 1453.70 19.47 o 3 4 1 2396.05 2204.61 21.86 o 4 4 1 957.81 695.99 12.94 o 5 4 1 527.84 631.95 19.10 o 6 4 1 1816.47 1728.18 43.50 o 7 4 1 2269.42 2372.70 40.75 o 8 4 1 1507.49 1461.35 34.24 o 9 4 1 1732.00 1798.42 96.06 o 10 4 1 48.00 55.20 18.37 o 11 4 1 385.35 445.81 90.50 o 12 4 1 133.49 76.06 20.57 o -11 5 1 249.00 235.76 47.05 o -10 5 1 23.84 20.75 15.73 o -9 5 1 144.04 165.56 38.62 o -8 5 1 423.51 456.80 27.97 o -7 5 1 1191.60 1178.67 30.58 o -6 5 1 10294.28 10260.47 97.56 o -5 5 1 2841.77 2562.03 30.60 o -4 5 1 1122.00 1110.56 15.86 o -3 5 1 1045.61 999.62 14.85 o -2 5 1 1334.90 1782.15 21.67 o -1 5 1 19275.34 18460.78 116.57 o 0 5 1 90.63 43.74 6.28 o 1 5 1 2967.67 2894.30 30.18 o 2 5 1 782.13 895.26 18.61 o 3 5 1 635.29 463.54 11.51 o 4 5 1 1182.96 1396.33 20.52 o 5 5 1 546.01 532.77 16.08 o 6 5 1 65.11 97.00 13.09 o 7 5 1 397.52 443.46 20.11 o 8 5 1 459.58 450.71 39.35 o 9 5 1 32.32 37.66 16.17 o 10 5 1 139.59 137.70 22.87 o 11 5 1 362.07 459.65 42.21 o -11 6 1 693.13 666.49 38.66 o -10 6 1 1758.59 1823.05 57.27 o -9 6 1 110.09 134.35 24.56 o -8 6 1 45.37 69.79 13.75 o -7 6 1 311.64 373.53 28.28 o -6 6 1 4248.64 4417.84 69.32 o -5 6 1 1976.96 1869.21 27.88 o -4 6 1 340.17 301.23 10.43 o -3 6 1 466.18 576.90 14.56 o -2 6 1 608.98 533.02 13.65 o -1 6 1 2.41 20.32 6.10 o 0 6 1 699.33 524.23 15.62 o 1 6 1 4427.19 4195.79 50.76 o 2 6 1 34.31 34.06 7.12 o 3 6 1 269.47 293.08 12.32 o 4 6 1 361.61 339.05 11.69 o 5 6 1 1366.42 1328.64 20.73 o 6 6 1 2312.29 2312.74 32.89 o 7 6 1 12.23 -10.85 13.56 o 8 6 1 1145.13 1090.42 42.16 o 9 6 1 107.53 122.94 21.80 o 10 6 1 306.64 329.17 83.47 o 11 6 1 258.30 231.28 29.53 o -11 7 1 1906.97 1944.31 63.93 o -10 7 1 582.04 538.71 83.87 o -9 7 1 1861.76 1898.78 57.35 o -8 7 1 1570.93 1428.45 69.19 o -7 7 1 438.99 443.46 22.89 o -6 7 1 1143.46 1058.66 29.86 o -5 7 1 3612.87 3713.58 52.96 o -4 7 1 2384.36 2311.66 33.39 o -3 7 1 437.52 417.74 14.99 o -2 7 1 7.65 17.72 6.57 o -1 7 1 1729.71 1473.08 23.44 o 0 7 1 324.41 273.58 19.47 o 1 7 1 1942.93 1739.85 26.13 o 2 7 1 1037.11 1022.09 20.52 o 3 7 1 1831.05 1643.59 30.65 o 4 7 1 325.10 348.01 14.40 o 5 7 1 543.95 542.56 15.36 o 6 7 1 238.88 248.66 24.20 o 7 7 1 40.98 40.04 17.99 o 8 7 1 526.71 563.35 33.10 o 9 7 1 455.84 521.91 44.80 o 10 7 1 37.41 18.10 18.48 o 11 7 1 766.22 758.95 43.05 o -10 8 1 250.32 235.78 49.86 o -9 8 1 161.55 179.21 43.34 o -8 8 1 4.14 27.01 16.57 o -7 8 1 407.79 357.73 77.34 o -6 8 1 1548.66 1422.01 35.87 o -5 8 1 19.80 7.65 25.46 o -4 8 1 103.43 101.96 24.51 o -3 8 1 4218.01 3784.59 53.31 o -2 8 1 536.86 562.88 16.38 o -1 8 1 98.51 101.66 10.05 o 0 8 1 30.18 17.87 7.61 o 1 8 1 1580.31 1450.44 54.75 o 2 8 1 321.71 305.14 14.58 o 3 8 1 41.54 49.43 20.82 o 4 8 1 2514.16 2610.38 42.24 o 5 8 1 3.76 8.67 10.00 o 6 8 1 13.14 0.02 14.52 o 7 8 1 52.32 38.61 19.17 o 8 8 1 1204.85 1264.28 100.28 o 9 8 1 67.96 28.98 19.83 o 10 8 1 1.57 -15.18 15.18 o -10 9 1 1391.67 1542.81 58.89 o -9 9 1 64.12 55.70 22.93 o -8 9 1 1161.88 1102.96 54.69 o -7 9 1 1030.87 978.06 42.08 o -6 9 1 123.34 100.43 20.49 o -5 9 1 766.80 792.09 47.83 o -4 9 1 5779.15 5741.75 118.15 o -3 9 1 9.16 -4.82 10.09 o -2 9 1 22.93 35.49 9.45 o -1 9 1 2114.51 2121.97 32.35 o 0 9 1 65.90 51.51 10.04 o 1 9 1 986.87 905.93 29.69 o 2 9 1 53.56 81.72 20.41 o 3 9 1 1820.05 1835.20 31.08 o 4 9 1 1551.28 1504.26 38.07 o 5 9 1 719.53 633.08 47.16 o 6 9 1 328.15 377.45 44.74 o 7 9 1 60.72 49.68 17.18 o 8 9 1 31.35 9.95 16.70 o 9 9 1 637.50 657.68 38.92 o 10 9 1 102.46 115.61 25.60 o -9 10 1 3.26 16.79 17.97 o -8 10 1 1646.76 1616.98 74.98 o -7 10 1 0.08 9.70 16.85 o -6 10 1 423.29 466.92 33.40 o -5 10 1 953.97 866.47 51.49 o -4 10 1 286.44 215.48 24.06 o -3 10 1 453.88 436.05 30.95 o -2 10 1 15.58 20.31 13.88 o -1 10 1 307.62 293.68 16.47 o 0 10 1 4730.00 4872.88 53.80 o 1 10 1 80.91 88.32 12.01 o 2 10 1 45.54 28.92 16.06 o 3 10 1 193.51 170.73 38.04 o 4 10 1 505.82 543.90 35.92 o 5 10 1 21.28 0.18 14.18 o 6 10 1 0.15 -14.93 14.93 o 7 10 1 132.93 116.20 39.97 o 8 10 1 45.12 26.06 18.93 o 9 10 1 8.86 4.14 37.83 o -8 11 1 55.78 43.69 26.70 o -7 11 1 1759.01 1587.51 75.43 o -6 11 1 2096.41 1980.11 59.47 o -5 11 1 54.63 55.10 19.10 o -4 11 1 968.42 1008.24 72.17 o -3 11 1 2.13 -8.94 14.94 o -2 11 1 921.46 825.38 28.75 o -1 11 1 506.05 491.30 19.67 o 0 11 1 351.60 331.52 17.76 o 1 11 1 120.42 108.87 13.22 o 2 11 1 72.43 54.02 11.24 o 3 11 1 0.19 -10.19 10.19 o 4 11 1 4.05 -12.80 15.64 o 5 11 1 156.42 142.93 23.56 o 6 11 1 102.08 101.26 24.51 o 7 11 1 25.10 38.60 18.27 o 8 11 1 4.59 -7.11 17.62 o -8 12 1 619.79 639.74 42.02 o -7 12 1 913.86 1034.80 47.56 o -6 12 1 39.46 44.83 37.55 o -5 12 1 1886.27 1873.31 113.26 o -4 12 1 49.12 42.88 18.77 o -3 12 1 1137.48 1093.73 43.28 o -2 12 1 1202.22 1192.03 69.59 o -1 12 1 1477.02 1499.09 37.72 o 0 12 1 99.06 109.83 13.07 o 1 12 1 105.17 79.48 14.25 o 2 12 1 700.95 640.35 26.80 o 3 12 1 0.69 -10.19 24.51 o 4 12 1 194.48 230.71 25.97 o 5 12 1 25.64 40.52 17.79 o 6 12 1 0.59 -18.72 18.72 o 7 12 1 3.93 -16.04 16.04 o 8 12 1 10.18 -16.61 22.43 o -6 13 1 229.81 182.46 27.38 o -5 13 1 132.24 90.89 22.61 o -4 13 1 308.42 382.27 63.52 o -3 13 1 2237.55 2250.79 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