#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:53:42 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180808 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013923.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_2013923_Fobs loop_ _publ_author_name 'Iida, Akifumi' 'Ozeki, Tomoji' _publ_section_title ; Mg~2~Na~2~V~10~O~28~·20H~2~O and Mg~3~V~10~O~28~·28H~2~O ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i43 _journal_page_last i46 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.005 _cell_angle_gamma 90.000 _cell_length_a 23.8384 _cell_length_b 11.0248 _cell_length_c 16.9332 _exptl_crystal_F_000 2800.00 _reflns_d_resolution_high 0.7101 _cod_data_source_file bc1038Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mg2Na2V10O28.20H20 in C2/c Yellow-Orange' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1148.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 126750.09 100104.78 3326.57 o 4 0 0 103292.16 93207.32 3119.60 o 6 0 0 842.20 746.32 130.02 o 8 0 0 6117.61 6852.83 341.73 o 10 0 0 223.35 442.54 132.99 o 12 0 0 3665.85 3548.21 253.96 o 14 0 0 74409.91 68614.63 2411.98 o 16 0 0 81171.60 77075.88 2713.23 o 18 0 0 445.15 399.25 163.97 o 20 0 0 26800.23 27185.54 1133.86 o 22 0 0 12349.93 13680.46 695.02 o 24 0 0 95.70 -106.89 207.26 o 26 0 0 21787.42 23505.38 1078.86 o 28 0 0 7009.20 7795.00 551.07 o 1 1 0 185511.98 169522.11 7214.58 o 3 1 0 8868.01 9742.25 314.96 o 5 1 0 4325.95 5056.66 200.44 o 7 1 0 60062.47 53411.99 1309.71 o 9 1 0 783.01 779.88 99.75 o 11 1 0 2952.38 2912.75 216.53 o 13 1 0 72565.68 69810.39 1730.54 o 15 1 0 57140.20 50938.63 1311.32 o 17 1 0 7650.69 7795.85 355.67 o 19 1 0 1.75 110.40 95.59 o 21 1 0 62.94 16.46 104.28 o 23 1 0 270.38 335.79 140.40 o 25 1 0 156.86 96.49 112.31 o 27 1 0 5490.25 6103.95 270.97 o 29 1 0 1561.51 1884.48 195.67 o 0 2 0 6069.57 6211.82 154.58 o 2 2 0 226.91 534.74 138.03 o 4 2 0 1909.91 1893.09 81.20 o 6 2 0 92854.88 88270.25 1350.02 o 8 2 0 5324.76 4635.14 123.63 o 10 2 0 70.23 121.68 52.32 o 12 2 0 138.38 171.02 66.14 o 14 2 0 3646.28 3958.68 142.92 o 16 2 0 6711.93 6806.81 200.86 o 18 2 0 1036.39 1150.16 101.10 o 20 2 0 1856.25 2102.13 124.97 o 22 2 0 3992.59 4230.15 177.65 o 24 2 0 339.66 214.93 123.72 o 26 2 0 2453.95 2533.25 183.08 o 28 2 0 1046.85 927.18 155.58 o 1 3 0 0.09 63.31 49.88 o 3 3 0 746.65 816.76 58.10 o 5 3 0 54.13 68.44 73.12 o 7 3 0 711.97 826.95 70.03 o 9 3 0 11.94 83.03 56.45 o 11 3 0 97.04 96.88 60.57 o 13 3 0 12.87 -10.05 65.22 o 15 3 0 1200.26 1316.90 87.76 o 17 3 0 634.21 683.99 79.66 o 19 3 0 541.44 678.99 95.83 o 21 3 0 22.78 19.41 93.27 o 23 3 0 76.75 72.48 98.18 o 25 3 0 425.50 446.36 125.64 o 27 3 0 781.05 734.32 147.66 o 29 3 0 75.22 -6.65 185.65 o 0 4 0 348669.81 344260.19 7964.45 o 2 4 0 1715.16 2027.05 92.01 o 4 4 0 826.25 726.10 74.21 o 6 4 0 25172.18 24739.10 564.48 o 8 4 0 6043.36 7045.56 178.42 o 10 4 0 68.11 84.38 65.55 o 12 4 0 254.07 281.71 65.55 o 14 4 0 32.25 39.97 59.90 o 16 4 0 403.17 429.69 77.06 o 18 4 0 33.73 77.93 74.24 o 20 4 0 126.24 132.28 90.56 o 22 4 0 32.51 229.60 101.41 o 24 4 0 56.58 29.01 107.28 o 26 4 0 2249.24 2231.40 252.04 o 28 4 0 37.09 -88.74 220.58 o 1 5 0 165775.22 165751.63 3052.78 o 3 5 0 748.03 749.90 84.57 o 5 5 0 3362.28 3286.56 152.56 o 7 5 0 8905.05 9374.71 284.12 o 9 5 0 16466.36 15874.34 411.87 o 11 5 0 2329.66 2451.74 145.55 o 13 5 0 172892.58 160392.30 3202.82 o 15 5 0 93231.98 90682.88 2089.79 o 17 5 0 8017.16 8354.95 286.63 o 19 5 0 4958.90 5244.26 229.34 o 21 5 0 9790.96 10365.69 458.45 o 23 5 0 114.42 107.02 128.73 o 25 5 0 119.70 146.77 146.83 o 27 5 0 217.26 262.55 214.08 o 0 6 0 1016958.25 933739.94 22294.17 o 2 6 0 72845.10 73020.42 1638.25 o 4 6 0 63290.93 61815.70 1157.44 o 6 6 0 34157.41 32389.62 749.78 o 8 6 0 36774.84 34640.23 685.05 o 10 6 0 4192.86 4400.04 168.67 o 12 6 0 869.38 999.49 101.70 o 14 6 0 12926.99 12451.12 461.96 o 16 6 0 10452.94 11008.11 344.72 o 18 6 0 3498.41 3602.35 200.38 o 20 6 0 5121.08 5138.74 244.55 o 22 6 0 0.85 -60.47 109.79 o 24 6 0 1124.91 1001.18 160.38 o 26 6 0 728.71 892.38 269.23 o 1 7 0 21790.74 22199.82 635.32 o 3 7 0 17530.29 17481.03 396.97 o 5 7 0 43702.08 43504.20 1679.51 o 7 7 0 96094.98 94900.35 1711.53 o 9 7 0 21349.87 21436.54 473.88 o 11 7 0 16300.94 16565.65 396.85 o 13 7 0 4.81 46.57 85.02 o 15 7 0 1.57 0.92 91.02 o 17 7 0 82.03 106.99 94.99 o 19 7 0 2557.63 2558.75 155.04 o 21 7 0 22445.98 23114.67 548.36 o 23 7 0 2158.75 2115.40 159.62 o 25 7 0 465.37 431.56 202.44 o 0 8 0 10590.63 10970.56 622.67 o 2 8 0 632.38 589.31 97.57 o 4 8 0 61.80 63.14 87.39 o 6 8 0 12426.84 13223.58 337.39 o 8 8 0 312.81 305.46 96.97 o 10 8 0 158.45 132.36 88.51 o 12 8 0 538.49 517.22 97.27 o 14 8 0 144.44 186.22 96.60 o 16 8 0 450.92 386.89 101.63 o 18 8 0 13.01 15.98 103.31 o 20 8 0 1780.13 1505.98 144.46 o 22 8 0 257.27 255.15 124.23 o 24 8 0 7.29 34.97 155.85 o 1 9 0 3.15 98.91 95.23 o 3 9 0 1.90 -70.51 93.06 o 5 9 0 525.32 487.29 101.02 o 7 9 0 11.69 70.16 92.32 o 9 9 0 2846.25 2674.42 151.47 o 11 9 0 10.84 -51.57 95.08 o 13 9 0 6439.79 6572.71 235.58 o 15 9 0 104.49 107.00 102.95 o 17 9 0 13.68 -88.21 107.72 o 19 9 0 2.64 21.72 113.20 o 21 9 0 7.95 113.79 126.11 o 23 9 0 130.60 218.08 157.35 o 0 10 0 134954.00 125311.88 3202.73 o 2 10 0 6247.97 6500.50 272.24 o 4 10 0 5549.41 5958.14 222.23 o 6 10 0 42.63 49.98 95.20 o 8 10 0 1222.66 1181.38 120.24 o 10 10 0 3124.08 2969.32 253.73 o 12 10 0 2468.78 2542.50 181.42 o 14 10 0 2090.23 2069.10 150.31 o 16 10 0 474.93 483.51 116.31 o 18 10 0 370.13 297.11 122.05 o 20 10 0 2100.05 1962.79 162.59 o 22 10 0 3113.53 3022.13 224.22 o 1 11 0 33066.57 34479.54 1837.26 o 3 11 0 3860.39 3763.43 328.98 o 5 11 0 12869.78 13069.56 424.54 o 7 11 0 9550.01 10142.34 353.38 o 9 11 0 2.62 13.34 105.82 o 11 11 0 3.05 83.83 108.77 o 13 11 0 25548.74 25532.06 599.72 o 15 11 0 19740.95 19487.33 497.95 o 17 11 0 4015.48 3585.47 198.12 o 19 11 0 291.62 346.67 135.96 o 0 12 0 81596.83 80056.13 2962.60 o 2 12 0 4.77 286.41 178.68 o 4 12 0 5731.07 5920.87 277.78 o 6 12 0 81706.16 75258.07 2061.21 o 8 12 0 38396.45 39235.32 838.27 o 10 12 0 2121.81 2247.60 162.62 o 12 12 0 6935.69 6726.33 260.45 o 14 12 0 676.40 645.65 133.22 o 16 12 0 58.86 -0.53 149.38 o 18 12 0 1274.56 1121.20 158.51 o 1 13 0 7986.45 7620.12 388.19 o 3 13 0 568.40 778.15 148.64 o 5 13 0 4154.56 4095.53 242.70 o 7 13 0 27902.31 28108.77 761.40 o 9 13 0 5396.68 5295.29 275.69 o 11 13 0 6865.11 6670.83 371.43 o 13 13 0 1.18 -3.70 130.32 o 15 13 0 174.40 128.71 142.56 o 0 14 0 8051.69 8214.27 592.28 o 2 14 0 529.04 588.48 192.64 o 4 14 0 0.92 46.24 182.11 o 6 14 0 173.41 227.90 180.43 o 8 14 0 8.11 21.16 162.47 o 10 14 0 503.67 565.15 164.89 o 12 14 0 912.05 857.70 185.99 o 1 15 0 160.04 177.91 204.82 o 3 15 0 470.81 514.02 204.11 o 5 15 0 520.64 291.10 202.83 o 7 15 0 1068.69 907.44 188.06 o -29 1 1 2121.32 2097.47 192.70 o -27 1 1 8.90 94.31 117.99 o -25 1 1 582.94 531.07 153.05 o -23 1 1 330.60 356.40 138.05 o -21 1 1 639.16 732.32 198.43 o -19 1 1 3614.51 3655.46 174.16 o -17 1 1 1437.53 1744.59 138.81 o -15 1 1 44268.26 40147.99 1058.80 o -13 1 1 23707.83 21778.46 619.21 o -11 1 1 813.25 883.85 109.61 o -9 1 1 18988.87 16849.17 434.40 o -7 1 1 11151.50 10600.35 428.53 o -5 1 1 3830.20 3604.75 110.26 o -3 1 1 8574.56 7684.73 436.69 o -1 1 1 81979.82 81889.05 1543.59 o 1 1 1 27486.21 29147.19 463.99 o 3 1 1 18316.04 18182.28 515.00 o 5 1 1 13883.58 14382.30 401.79 o 7 1 1 18231.43 18793.05 515.31 o 9 1 1 11394.80 10938.18 356.18 o 11 1 1 1403.97 1368.58 122.95 o 13 1 1 50.62 67.36 100.10 o 15 1 1 700.63 721.25 119.92 o 17 1 1 1288.44 1393.03 219.72 o 19 1 1 3273.93 3204.60 205.91 o 21 1 1 501.68 517.03 111.35 o 23 1 1 103.48 83.44 110.20 o 25 1 1 221.50 14.05 134.04 o 27 1 1 2665.98 2951.94 248.89 o -30 2 1 10672.64 11777.48 407.71 o -28 2 1 489.49 499.69 150.95 o -26 2 1 4095.37 4320.63 223.16 o -24 2 1 5.42 73.88 118.88 o -22 2 1 33767.82 34489.19 620.00 o -20 2 1 48083.36 45500.53 1089.37 o -18 2 1 1906.97 1912.03 113.06 o -16 2 1 5060.73 5097.30 167.01 o -14 2 1 880.29 915.98 83.56 o -12 2 1 10151.64 9702.57 331.88 o -10 2 1 1795.32 2073.13 96.35 o -8 2 1 420.80 340.36 61.29 o -6 2 1 151581.52 141358.70 2127.15 o -4 2 1 44519.47 42566.05 866.88 o -2 2 1 14563.77 15876.21 663.56 o 0 2 1 21267.18 20446.83 468.87 o 2 2 1 1610.35 1917.13 73.55 o 4 2 1 10095.04 11128.52 234.93 o 6 2 1 383391.66 362523.16 4872.19 o 8 2 1 8640.38 7877.95 174.15 o 10 2 1 354.88 416.08 62.92 o 12 2 1 11585.70 12027.38 247.94 o 14 2 1 66225.84 62623.18 1003.50 o 16 2 1 11281.60 11747.36 258.57 o 18 2 1 1984.62 2075.66 111.26 o 20 2 1 122.85 111.71 83.30 o 22 2 1 964.89 1116.62 116.48 o 24 2 1 553.06 580.90 132.88 o 26 2 1 23359.86 25310.94 728.43 o 28 2 1 23181.27 25644.14 688.27 o -29 3 1 511.30 541.74 149.98 o -27 3 1 2300.09 2184.29 181.44 o -25 3 1 4059.30 4126.50 213.47 o -23 3 1 189.40 299.02 101.97 o -21 3 1 51919.76 50314.62 951.94 o -19 3 1 2065.12 2344.20 132.15 o -17 3 1 20906.62 20588.00 511.53 o -15 3 1 1662.19 1695.39 95.72 o -13 3 1 25853.62 25254.76 447.73 o -11 3 1 24478.00 24330.82 542.27 o -9 3 1 582.30 2064.39 112.39 o -7 3 1 104088.04 79291.44 1980.85 o -5 3 1 67304.09 64471.87 1721.84 o -3 3 1 10830.19 10605.33 264.07 o -1 3 1 54979.91 51203.27 1260.15 o 1 3 1 24659.60 26322.39 439.89 o 3 3 1 4720.30 4729.59 182.60 o 5 3 1 867.17 801.05 62.07 o 7 3 1 763.36 1632.43 76.94 o 9 3 1 57.94 14.89 50.62 o 11 3 1 13163.82 12643.80 231.49 o 13 3 1 4024.99 4113.56 133.30 o 15 3 1 7413.63 7841.01 224.90 o 17 3 1 5049.89 5299.94 161.69 o 19 3 1 4.00 -25.30 73.53 o 21 3 1 481.84 694.75 99.91 o 23 3 1 2979.73 3190.38 161.69 o 25 3 1 248.75 339.06 128.82 o 27 3 1 49752.65 54116.83 1241.03 o -28 4 1 1445.60 1563.36 176.93 o -26 4 1 866.90 891.40 142.91 o -24 4 1 3372.80 3281.17 193.66 o -22 4 1 8642.47 9061.23 268.74 o -20 4 1 2587.35 2634.10 139.65 o -18 4 1 2398.44 2572.42 134.67 o -16 4 1 41895.55 38999.91 760.02 o -14 4 1 31224.84 29132.76 514.26 o -12 4 1 23.00 103.81 71.67 o -10 4 1 19168.06 20333.09 404.11 o -8 4 1 3442.71 5119.00 186.06 o -6 4 1 46056.02 44818.71 949.92 o -4 4 1 10137.39 10751.09 271.10 o -2 4 1 3120.95 3230.48 131.11 o 0 4 1 216900.47 206354.86 2693.50 o 2 4 1 133.20 128.51 54.82 o 4 4 1 728.36 965.92 65.58 o 6 4 1 20.77 24.89 53.36 o 8 4 1 3464.31 3740.94 197.28 o 10 4 1 1615.03 1672.69 85.82 o 12 4 1 9725.69 9453.91 210.40 o 14 4 1 1942.39 2117.35 100.61 o 16 4 1 2097.20 2238.22 124.85 o 18 4 1 184.06 189.07 77.77 o 20 4 1 17073.37 17449.67 480.36 o 22 4 1 3871.63 4310.13 215.44 o 24 4 1 1278.68 1154.40 135.56 o 26 4 1 5578.65 6044.08 366.73 o -27 5 1 3026.60 2850.27 337.28 o -25 5 1 53.74 57.21 166.72 o -23 5 1 160.73 183.95 124.54 o -21 5 1 24.23 17.04 114.85 o -19 5 1 1194.27 1130.76 129.07 o -17 5 1 3129.39 3362.72 179.76 o -15 5 1 40035.85 39234.40 884.65 o -13 5 1 11201.71 11459.59 335.95 o -11 5 1 6196.48 5938.44 217.36 o -9 5 1 16259.38 16155.92 415.94 o -7 5 1 10510.40 10617.72 396.63 o -5 5 1 9406.80 8999.23 277.95 o -3 5 1 2330.50 2162.53 105.17 o -1 5 1 172511.52 167853.17 3394.00 o 1 5 1 12773.12 12775.93 254.18 o 3 5 1 371.71 327.68 59.94 o 5 5 1 26.21 18.67 53.34 o 7 5 1 696.08 870.38 72.48 o 9 5 1 129.24 193.99 61.32 o 11 5 1 469.02 448.81 86.71 o 13 5 1 4069.82 4580.49 198.32 o 15 5 1 7518.00 8008.73 277.30 o 17 5 1 2914.75 3031.92 174.50 o 19 5 1 3034.64 3030.55 180.38 o 21 5 1 7843.59 8272.67 270.39 o 23 5 1 19.86 114.78 119.07 o 25 5 1 94.72 111.13 188.04 o 27 5 1 269.41 285.40 218.82 o -26 6 1 81.27 99.07 153.32 o -24 6 1 57.64 60.77 132.19 o -22 6 1 456.44 479.40 125.63 o -20 6 1 20.75 -13.63 108.27 o -18 6 1 60.90 99.52 103.68 o -16 6 1 3191.42 3617.35 276.56 o -14 6 1 635.52 649.35 111.31 o -12 6 1 1858.78 2048.13 143.59 o -10 6 1 6085.65 6305.51 388.68 o -8 6 1 30.28 112.31 77.08 o -6 6 1 4982.57 4800.20 166.86 o -4 6 1 6997.04 7473.57 224.62 o -2 6 1 2007.79 2079.99 103.24 o 0 6 1 10318.51 10672.38 511.28 o 2 6 1 23.67 19.13 62.51 o 4 6 1 579.31 651.26 69.60 o 6 6 1 895.48 855.54 92.19 o 8 6 1 32.44 9.86 75.17 o 10 6 1 443.31 470.37 88.09 o 12 6 1 240.16 196.12 85.00 o 14 6 1 204.82 293.76 91.99 o 16 6 1 11.29 36.11 94.31 o 18 6 1 182.62 153.42 100.39 o 20 6 1 27.14 62.80 107.19 o 22 6 1 3912.41 4021.22 193.00 o 24 6 1 2.09 -90.32 149.57 o 26 6 1 27.55 -134.55 213.71 o -27 7 1 1673.98 1823.75 249.23 o -25 7 1 1558.43 1763.11 181.47 o -23 7 1 963.55 1041.59 133.93 o -21 7 1 23543.60 23902.37 773.98 o -19 7 1 912.74 855.81 131.01 o -17 7 1 510.03 528.26 119.64 o -15 7 1 228.23 255.33 107.04 o -13 7 1 11.02 21.41 84.56 o -11 7 1 703.25 699.74 98.79 o -9 7 1 16337.51 15682.84 373.88 o -7 7 1 102891.24 100521.40 1804.58 o -5 7 1 2773.21 3095.30 142.87 o -3 7 1 7944.59 8072.90 210.36 o -1 7 1 26257.18 28097.38 590.53 o 1 7 1 21399.54 21166.88 653.52 o 3 7 1 2714.14 2770.47 138.12 o 5 7 1 22064.27 21954.74 476.21 o 7 7 1 20136.20 19402.50 436.62 o 9 7 1 3640.33 3807.20 161.57 o 11 7 1 18324.70 17822.84 418.78 o 13 7 1 3109.25 3039.84 151.66 o 15 7 1 3419.68 3383.89 163.85 o 17 7 1 1087.84 1027.19 116.69 o 19 7 1 4680.42 4753.17 203.04 o 21 7 1 1020.62 1013.29 130.21 o 23 7 1 978.42 786.81 156.63 o 25 7 1 600.03 691.48 169.94 o -26 8 1 661.47 845.68 214.86 o -24 8 1 894.50 853.02 140.78 o -22 8 1 16733.67 16896.66 448.68 o -20 8 1 23870.61 23629.11 560.33 o -18 8 1 2097.20 1935.94 141.68 o -16 8 1 4819.21 4824.56 200.32 o -14 8 1 3706.58 3867.14 175.47 o -12 8 1 1624.78 1656.76 124.28 o -10 8 1 887.00 966.36 106.03 o -8 8 1 4434.99 4489.15 203.56 o -6 8 1 36137.05 37137.63 947.62 o -4 8 1 17459.30 17705.67 410.68 o -2 8 1 1630.02 2066.29 114.63 o 0 8 1 13521.23 13759.70 348.57 o 2 8 1 596.37 654.74 97.78 o 4 8 1 4010.92 4290.03 174.77 o 6 8 1 69668.77 65606.53 1228.04 o 8 8 1 7802.57 7853.54 244.54 o 10 8 1 1556.19 1683.55 126.11 o 12 8 1 1134.14 1186.99 112.87 o 14 8 1 22478.31 21997.13 510.38 o 16 8 1 12022.01 11977.95 337.69 o 18 8 1 2928.65 2783.97 163.34 o 20 8 1 1741.01 1638.90 141.20 o 22 8 1 1048.06 1164.02 164.53 o 24 8 1 1422.16 1544.42 186.24 o -23 9 1 3244.05 3098.73 189.86 o -21 9 1 1054.86 1057.91 137.70 o -19 9 1 163.09 196.94 112.57 o -17 9 1 5957.02 5398.71 221.06 o -15 9 1 45108.24 43142.66 883.86 o -13 9 1 40386.73 38355.32 794.25 o -11 9 1 60.05 46.70 94.06 o -9 9 1 31431.94 28338.16 611.77 o -7 9 1 759.30 962.73 109.30 o -5 9 1 506.65 636.34 105.38 o -3 9 1 3311.18 3594.54 167.49 o -1 9 1 81966.77 78446.84 1458.76 o 1 9 1 10661.61 11088.35 357.63 o 3 9 1 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