#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213913.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_2213913_Fobs loop_ _publ_author_name 'Wang, Feng' 'Liu, Shu-Xia' 'Wang, Chun-Ling' 'Cao, Rui-Ge' 'Cao, Jian-Fang' _publ_section_title ; Bis(amino{[iminio(morpholino)methyl]amino}iminium) bis(amino{[imino(morpholino)methyl]amino}iminium) tetracosaoxidotellurohexamolybdate(6{-}) tetrahydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1708 _journal_page_last m1709 _journal_volume 63 _journal_year 2007 _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 94.669 _cell_angle_gamma 90.000 _cell_length_a 15.7224 _cell_length_b 9.2364 _cell_length_c 19.2556 _exptl_crystal_F_000 1820.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ng2263Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 14 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 476.23 _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 4 0 0 12706.90 12962.60 281.78 o 6 0 0 16625.31 14466.79 338.57 o 8 0 0 8616.63 8270.08 195.82 o 10 0 0 500.18 552.96 44.94 o 12 0 0 2393.53 2355.78 118.89 o 14 0 0 129.88 125.98 36.16 o 16 0 0 2257.74 2517.87 261.04 o 18 0 0 859.16 960.40 101.94 o 2 1 0 6968.59 6731.00 62.13 o 3 1 0 5922.70 5766.24 74.07 o 4 1 0 112.48 147.83 16.05 o 5 1 0 82966.44 80707.53 2060.67 o 6 1 0 5311.16 5219.95 97.20 o 7 1 0 9431.36 9286.13 152.18 o 8 1 0 1810.71 2068.94 48.15 o 9 1 0 2709.91 2742.73 59.22 o 10 1 0 72.06 85.95 26.45 o 11 1 0 258.08 295.12 30.30 o 12 1 0 140.65 100.87 23.16 o 13 1 0 17.51 49.43 22.58 o 14 1 0 1660.88 1766.84 55.92 o 15 1 0 1.75 48.10 24.05 o 16 1 0 8.70 0.00 17.88 o 17 1 0 384.37 398.82 37.08 o 18 1 0 14.99 17.98 21.33 o 0 2 0 226796.78 167539.58 9069.09 o 1 2 0 1504.65 1652.26 21.31 o 2 2 0 4638.50 4671.58 64.90 o 3 2 0 6994.22 6742.52 89.40 o 4 2 0 14289.52 14124.59 211.46 o 5 2 0 22162.08 21913.29 350.30 o 6 2 0 105608.84 101922.52 2616.21 o 7 2 0 12561.38 12837.92 197.01 o 8 2 0 3467.79 3282.26 66.77 o 9 2 0 409.58 473.82 25.05 o 10 2 0 142.44 162.33 26.62 o 11 2 0 4397.58 4510.63 95.50 o 12 2 0 46.41 60.94 23.61 o 13 2 0 195.91 216.43 28.83 o 14 2 0 70.49 100.74 33.53 o 15 2 0 1202.95 1193.47 54.67 o 16 2 0 29.73 23.32 23.90 o 17 2 0 111.35 134.78 29.88 o 18 2 0 4.89 29.13 21.17 o 1 3 0 49025.13 43774.24 922.62 o 2 3 0 2180.62 2317.39 41.86 o 3 3 0 132.14 130.51 18.48 o 4 3 0 137.72 97.61 11.92 o 5 3 0 86725.19 82740.78 1775.11 o 6 3 0 18724.84 19016.83 324.33 o 7 3 0 11804.26 11764.83 186.80 o 8 3 0 28.87 43.16 15.16 o 9 3 0 1126.95 1143.72 47.54 o 10 3 0 3417.11 3419.77 75.61 o 11 3 0 2618.38 2650.96 67.99 o 12 3 0 2400.78 2557.14 80.12 o 13 3 0 1764.50 1763.33 52.85 o 14 3 0 4324.18 4205.01 103.74 o 15 3 0 1023.64 926.42 48.14 o 16 3 0 24.19 58.23 27.23 o 17 3 0 683.59 715.40 43.08 o 0 4 0 7900.38 6041.69 232.56 o 1 4 0 1.35 16.03 7.77 o 2 4 0 2417.85 2414.73 43.05 o 3 4 0 23.59 51.62 9.98 o 4 4 0 519.24 506.23 20.07 o 5 4 0 13368.72 12906.73 199.05 o 6 4 0 46143.66 45924.77 859.04 o 7 4 0 7112.04 7333.64 134.73 o 8 4 0 900.06 875.74 35.71 o 9 4 0 6.12 65.27 39.15 o 10 4 0 1315.59 1356.36 58.42 o 11 4 0 7463.38 7576.83 158.34 o 12 4 0 204.55 219.36 24.14 o 13 4 0 790.95 844.44 50.54 o 14 4 0 133.57 166.51 25.75 o 15 4 0 1353.66 1286.00 69.66 o 16 4 0 302.70 363.49 38.91 o 17 4 0 145.34 134.54 36.30 o 1 5 0 23767.99 23245.16 417.05 o 2 5 0 4987.78 5125.10 101.55 o 3 5 0 4184.47 4175.80 62.59 o 4 5 0 15145.05 15243.62 288.72 o 5 5 0 27111.06 26672.21 443.42 o 6 5 0 16047.86 15875.23 256.59 o 7 5 0 582.36 620.34 30.08 o 8 5 0 271.07 360.46 27.44 o 9 5 0 1.27 19.83 14.66 o 10 5 0 3794.75 3888.47 96.88 o 11 5 0 4727.91 4990.51 119.56 o 12 5 0 4312.05 4233.06 102.54 o 13 5 0 14.79 27.22 16.13 o 14 5 0 1044.34 1084.90 53.59 o 15 5 0 785.69 852.08 42.67 o 16 5 0 119.88 139.39 24.58 o 0 6 0 35564.23 33170.57 787.82 o 1 6 0 85.67 170.67 14.27 o 2 6 0 106.97 121.60 15.40 o 3 6 0 907.23 852.08 28.40 o 4 6 0 5016.91 4833.79 96.27 o 5 6 0 20369.04 20287.80 341.41 o 6 6 0 8825.08 8813.55 132.26 o 7 6 0 464.51 463.53 23.41 o 8 6 0 1.13 12.96 12.34 o 9 6 0 35.20 60.90 14.92 o 10 6 0 1239.86 1368.59 42.66 o 11 6 0 8592.10 8988.28 162.65 o 12 6 0 2522.00 2494.10 67.07 o 13 6 0 376.73 467.85 50.56 o 14 6 0 255.57 275.16 25.82 o 15 6 0 1550.53 1545.37 51.71 o 1 7 0 6375.16 6235.87 92.29 o 2 7 0 667.22 639.47 28.94 o 3 7 0 1832.62 1924.63 49.64 o 4 7 0 3373.30 3227.38 65.81 o 5 7 0 11152.63 11160.20 216.08 o 6 7 0 4992.53 5127.90 86.05 o 7 7 0 26.61 38.80 17.25 o 8 7 0 47.01 52.92 14.66 o 9 7 0 318.45 372.15 27.14 o 10 7 0 3695.17 3746.27 87.44 o 11 7 0 6595.71 6487.69 131.93 o 12 7 0 2138.81 2266.56 69.07 o 13 7 0 941.63 852.59 35.72 o 14 7 0 3535.53 3385.17 76.94 o 0 8 0 16608.29 16465.14 368.97 o 1 8 0 1251.92 1275.05 38.00 o 2 8 0 1393.01 1343.47 29.89 o 3 8 0 1772.23 1787.94 37.51 o 4 8 0 3991.60 4010.42 82.98 o 5 8 0 10428.46 10345.52 161.45 o 6 8 0 4699.61 4541.99 94.25 o 7 8 0 5.11 1.00 12.14 o 8 8 0 174.63 216.94 17.02 o 9 8 0 0.31 36.17 13.26 o 10 8 0 4428.14 4531.92 108.86 o 11 8 0 8158.43 8027.90 158.24 o 12 8 0 1273.94 1333.53 39.05 o 1 9 0 3529.46 3548.13 58.96 o 2 9 0 138.91 144.10 14.55 o 3 9 0 379.56 425.78 17.37 o 4 9 0 1816.44 1796.84 34.50 o 5 9 0 4714.89 4824.48 110.66 o 6 9 0 4270.81 4399.14 98.39 o 7 9 0 2.77 9.53 12.06 o 8 9 0 478.46 534.03 72.02 o 9 9 0 1898.73 1779.85 72.95 o 10 9 0 2836.23 2886.14 64.11 o 0 10 0 3601.74 3553.62 87.19 o 1 10 0 677.03 688.05 26.30 o 2 10 0 777.28 786.14 23.92 o 3 10 0 203.82 224.85 14.90 o 4 10 0 925.02 1017.34 28.52 o 5 10 0 5795.34 5633.48 105.89 o 6 10 0 3519.09 3696.34 123.57 o 7 10 0 713.44 823.15 39.32 o -17 0 1 590.11 560.87 100.63 o -15 0 1 9621.61 9643.42 359.94 o -13 0 1 3.97 18.81 26.78 o -11 0 1 3174.38 3226.17 129.79 o -9 0 1 5972.72 5832.13 144.21 o -7 0 1 1511.96 1624.15 95.63 o -5 0 1 29145.96 27921.12 733.24 o -3 0 1 18293.04 17836.28 370.98 o 3 0 1 13271.76 13390.29 275.96 o 5 0 1 179946.91 167232.45 7351.05 o 7 0 1 3539.92 3344.57 91.23 o 9 0 1 14.33 35.28 22.53 o 11 0 1 46907.93 47792.77 1642.57 o 13 0 1 3727.76 3627.83 132.50 o 15 0 1 586.13 603.76 55.00 o 17 0 1 2.35 17.42 26.89 o -18 1 1 42.76 116.83 26.88 o -17 1 1 389.84 406.87 32.22 o -16 1 1 602.73 621.56 37.44 o -15 1 1 155.61 135.66 29.19 o -14 1 1 4543.20 4534.23 105.22 o -13 1 1 557.68 598.96 41.30 o -12 1 1 927.92 1028.67 44.66 o -11 1 1 67.85 71.03 19.20 o -10 1 1 201.95 204.90 21.17 o -9 1 1 607.04 571.13 27.45 o -8 1 1 3385.39 3496.01 60.92 o -7 1 1 755.78 861.65 27.38 o -6 1 1 6109.74 5782.21 94.80 o -5 1 1 131.55 163.06 17.96 o -4 1 1 957.50 834.61 28.02 o -3 1 1 670.91 659.98 14.28 o -2 1 1 2350.57 2262.26 20.33 o 2 1 1 3941.56 3800.03 39.57 o 3 1 1 414.19 455.48 23.35 o 4 1 1 85131.39 81625.02 2046.92 o 5 1 1 2342.63 2407.94 61.33 o 6 1 1 75115.68 71694.88 1791.37 o 7 1 1 2693.69 2886.90 60.20 o 8 1 1 577.33 429.27 26.85 o 9 1 1 509.54 500.10 28.25 o 10 1 1 26817.99 26498.91 540.33 o 11 1 1 1781.70 1740.35 104.52 o 12 1 1 2439.89 2386.58 73.04 o 13 1 1 128.30 119.82 27.19 o 14 1 1 948.83 1056.75 52.85 o 15 1 1 63.59 59.45 23.11 o 16 1 1 1574.97 1560.12 58.58 o 17 1 1 113.49 89.66 28.97 o 18 1 1 41.98 48.88 24.36 o -18 2 1 22.47 0.00 17.84 o -17 2 1 1968.24 1921.59 70.54 o -16 2 1 902.64 893.50 53.34 o -15 2 1 5947.85 6094.91 127.39 o -14 2 1 1377.18 1443.44 58.95 o -13 2 1 788.60 902.32 46.55 o -12 2 1 13.46 32.38 19.50 o -11 2 1 532.86 621.37 59.06 o -10 2 1 396.66 379.10 30.27 o -9 2 1 1008.60 998.92 32.28 o -8 2 1 262.74 342.68 20.96 o -7 2 1 1330.25 1311.85 40.96 o -6 2 1 2308.45 2174.62 51.98 o -5 2 1 8187.04 8105.67 108.29 o -4 2 1 345.02 421.62 21.61 o -3 2 1 23949.99 22665.23 340.26 o -2 2 1 185.61 217.10 9.45 o -1 2 1 161711.83 129624.17 3826.26 o 0 2 1 9148.41 9102.02 101.72 o 2 2 1 917.93 1187.26 25.59 o 3 2 1 899.28 1023.31 34.55 o 4 2 1 91.44 112.39 17.73 o 5 2 1 107200.55 98820.77 2382.79 o 6 2 1 35508.55 38098.54 751.64 o 7 2 1 16353.85 15811.07 270.02 o 8 2 1 2929.58 3359.69 60.75 o 9 2 1 20.69 32.34 18.37 o 10 2 1 4436.83 4352.15 101.58 o 11 2 1 36757.25 36198.06 794.30 o 12 2 1 27.53 49.38 22.62 o 13 2 1 2336.41 2342.23 65.43 o 14 2 1 76.80 79.27 21.33 o 15 2 1 43.15 17.07 18.07 o 16 2 1 517.04 556.64 40.63 o 17 2 1 42.21 58.59 23.46 o 18 2 1 12.77 29.69 28.73 o -17 3 1 24.52 28.75 22.85 o -16 3 1 222.52 216.49 27.17 o -15 3 1 4442.19 4414.07 119.06 o -14 3 1 6137.21 6107.86 131.76 o -13 3 1 1.06 0.00 24.26 o -12 3 1 2300.00 2380.34 66.49 o -11 3 1 580.39 511.88 35.09 o -10 3 1 319.84 318.33 24.95 o -9 3 1 6715.64 6638.81 120.06 o -8 3 1 2306.46 2307.75 46.44 o -7 3 1 484.26 436.16 20.14 o -6 3 1 27020.64 28727.84 460.17 o -5 3 1 3151.43 2974.21 45.84 o -4 3 1 2270.24 2278.27 35.55 o -3 3 1 1557.96 1652.17 29.66 o -2 3 1 55.31 74.13 11.25 o -1 3 1 11859.44 11292.91 154.56 o 0 3 1 83947.59 71262.70 1654.07 o 1 3 1 6526.55 5663.87 78.78 o 2 3 1 840.31 907.20 28.11 o 3 3 1 225.02 240.74 17.22 o 4 3 1 19519.51 18826.77 278.70 o 5 3 1 24088.60 25560.12 451.90 o 6 3 1 121863.59 114871.66 3060.33 o 7 3 1 6589.13 7003.50 108.25 o 8 3 1 3756.78 3410.52 62.61 o 9 3 1 699.76 751.07 32.61 o 10 3 1 15344.93 15032.64 265.74 o 11 3 1 4508.53 4571.41 113.39 o 12 3 1 1533.74 1708.59 59.45 o 13 3 1 27.96 25.71 21.73 o 14 3 1 2001.03 2000.74 58.30 o 15 3 1 539.42 527.55 41.27 o 16 3 1 150.86 171.31 28.49 o 17 3 1 1165.22 1166.49 74.04 o -17 4 1 428.79 504.41 33.86 o -16 4 1 2050.74 2013.52 62.85 o -15 4 1 5241.39 5184.96 115.80 o -14 4 1 6542.67 6414.63 139.48 o -13 4 1 1711.94 1621.38 47.84 o -12 4 1 1.46 0.57 19.65 o -11 4 1 457.72 516.82 38.98 o -10 4 1 1858.73 1809.35 49.45 o -9 4 1 1509.50 1539.63 55.95 o -8 4 1 2032.51 2151.46 56.07 o -7 4 1 1232.88 1471.01 37.09 o -6 4 1 33077.97 32254.31 525.12 o -5 4 1 19238.27 18845.03 298.83 o -4 4 1 9431.43 9448.94 135.55 o -3 4 1 3012.43 2645.84 43.31 o -2 4 1 1.48 35.59 12.60 o -1 4 1 20865.97 19183.68 339.73 o 0 4 1 1710.25 1414.04 28.25 o 1 4 1 4363.93 3815.56 143.03 o 2 4 1 4947.14 4888.91 72.63 o 3 4 1 498.94 527.28 17.75 o 4 4 1 6.15 38.26 10.64 o 5 4 1 84063.50 80303.27 1735.91 o 6 4 1 6104.91 6558.40 114.51 o 7 4 1 16981.73 17316.88 292.87 o 8 4 1 13.52 31.00 17.58 o 9 4 1 15.43 24.01 15.41 o 10 4 1 10773.40 10946.11 210.34 o 11 4 1 17487.57 17954.64 354.17 o 12 4 1 7054.13 6959.38 139.78 o 13 4 1 75.27 109.07 20.82 o 14 4 1 109.76 111.63 27.28 o 15 4 1 5.35 2.99 15.53 o 16 4 1 2138.44 2228.72 79.74 o 17 4 1 778.56 831.83 46.27 o -16 5 1 506.95 596.26 37.49 o -15 5 1 8040.84 7876.27 171.64 o -14 5 1 6234.63 5992.29 120.54 o -13 5 1 3107.35 3016.82 79.92 o -12 5 1 81.15 64.09 17.60 o -11 5 1 461.29 469.42 27.25 o -10 5 1 2127.31 2137.75 59.63 o -9 5 1 4423.07 4343.28 94.32 o -8 5 1 64.21 60.46 16.44 o -7 5 1 3218.46 3121.86 55.75 o -6 5 1 2668.95 2684.35 46.55 o -5 5 1 17375.78 16973.17 251.18 o -4 5 1 1659.16 1634.75 30.63 o -3 5 1 724.81 776.99 46.14 o -2 5 1 949.91 881.63 19.94 o -1 5 1 2106.66 1967.27 29.05 o 0 5 1 32118.88 30785.04 578.50 o 1 5 1 8876.37 8438.99 140.73 o 2 5 1 975.32 950.37 30.73 o 3 5 1 743.71 780.42 22.97 o 4 5 1 13180.31 13045.03 182.99 o 5 5 1 764.00 765.95 27.43 o 6 5 1 67045.94 66149.76 1425.15 o 7 5 1 60.62 72.46 17.66 o 8 5 1 2508.23 2486.31 58.26 o 9 5 1 4427.92 4338.47 88.37 o 10 5 1 9734.21 10131.94 192.19 o 11 5 1 12703.17 13279.10 245.82 o 12 5 1 8895.46 8945.53 176.16 o 13 5 1 433.79 440.88 36.32 o 14 5 1 530.00 538.49 33.09 o 15 5 1 112.98 128.92 30.02 o 16 5 1 1674.89 1634.78 70.94 o -15 6 1 5316.88 5113.00 152.58 o -14 6 1 6910.06 6756.34 138.78 o -13 6 1 621.08 642.52 29.57 o -12 6 1 2383.80 2358.11 67.21 o -11 6 1 45.50 76.73 16.42 o -10 6 1 938.04 867.97 34.54 o -9 6 1 3180.89 3110.97 63.23 o -8 6 1 3529.72 3508.30 63.17 o -7 6 1 258.42 298.14 21.21 o -6 6 1 16506.09 17017.38 298.77 o -5 6 1 6014.19 5984.98 97.81 o -4 6 1 3593.27 3584.73 86.51 o -3 6 1 1825.44 1864.49 38.51 o -2 6 1 292.48 325.28 48.31 o -1 6 1 8773.86 8209.35 108.69 o 0 6 1 10838.60 10356.63 139.96 o 1 6 1 3547.02 3370.16 56.03 o 2 6 1 2121.78 2023.93 52.10 o 3 6 1 6.03 19.18 12.48 o 4 6 1 2946.57 2939.10 54.37 o 5 6 1 38735.65 37860.92 678.87 o 6 6 1 891.99 890.13 34.14 o 7 6 1 495.81 474.48 29.00 o 8 6 1 1518.16 1463.98 40.19 o 9 6 1 165.07 211.85 24.55 o 10 6 1 10101.22 10330.40 209.65 o 11 6 1 10047.64 10337.17 184.83 o 12 6 1 5204.07 5341.54 112.68 o 13 6 1 753.79 724.98 33.99 o 14 6 1 324.52 321.69 32.50 o 15 6 1 824.41 790.01 39.23 o -14 7 1 4283.30 4313.19 109.85 o -13 7 1 232.98 316.24 42.32 o -12 7 1 343.03 351.19 29.14 o -11 7 1 1375.67 1368.77 36.73 o -10 7 1 4968.38 5046.48 104.04 o -9 7 1 5410.46 5442.45 162.73 o -8 7 1 691.02 698.92 28.43 o -7 7 1 565.90 604.42 26.24 o -6 7 1 90.30 73.40 18.05 o -5 7 1 15366.68 15170.48 294.89 o -4 7 1 5402.95 5482.09 122.31 o -3 7 1 0.27 28.86 12.29 o -2 7 1 245.64 263.25 21.84 o -1 7 1 16802.86 16719.45 251.73 o 0 7 1 29701.80 29108.96 478.40 o 1 7 1 12378.47 11993.16 174.46 o 2 7 1 416.53 477.70 33.79 o 3 7 1 1496.53 1504.55 42.84 o 4 7 1 220.13 423.32 106.50 o 5 7 1 159.53 164.97 19.84 o 6 7 1 9759.28 9466.54 199.92 o 7 7 1 278.15 301.13 21.72 o 8 7 1 1242.83 1247.29 36.11 o 9 7 1 3433.60 3324.90 65.58 o 10 7 1 8146.57 8156.20 149.01 o 11 7 1 8558.70 8857.85 168.03 o 12 7 1 5894.04 5897.80 118.75 o 13 7 1 161.53 157.10 24.48 o 14 7 1 16.90 38.18 21.19 o -12 8 1 2131.67 2113.65 56.55 o -11 8 1 3753.86 3597.27 71.92 o -10 8 1 730.92 710.92 28.50 o -9 8 1 1148.50 1157.40 114.15 o -8 8 1 2575.35 2619.53 69.90 o -7 8 1 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