#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011519.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_2011519_Fobs loop_ _publ_author_name 'Dobley, Arthur' 'Zavalij, Peter Y.' 'Whittingham, M. Stanley' _publ_section_title ; Sodium trivanadium(III) bis(sulfate) hexahydroxide ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1294 _journal_page_last 1295 _journal_volume 56 _journal_year 2000 _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 7.2821 _cell_length_b 7.2821 _cell_length_c 16.8894 _exptl_crystal_F_000 2267.00 _reflns_d_resolution_high 0.7459 _[local]_cod_data_source_file iz1003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' brown in R-3m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' 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 2 0 3722.27 4299.57 61.03 o 0 3 0 818.85 946.45 15.35 o -2 4 0 64670.02 62424.45 234.17 o -1 5 0 1138.83 1232.63 20.46 o -3 6 0 11319.57 11790.52 90.28 o 0 6 0 11621.69 11349.00 119.00 o -2 7 0 126.34 129.85 9.64 o -4 8 0 10867.12 11022.13 212.55 o -1 8 0 818.13 782.95 28.02 o -3 9 0 10.78 17.43 7.00 o -1 1 1 2376.14 2077.10 35.74 o 0 2 1 47880.35 49895.15 336.80 o -2 3 1 146.60 128.21 4.01 o -4 4 1 14632.18 14156.84 150.42 o -1 4 1 7.11 48.60 3.04 o -3 5 1 1867.03 1665.69 21.48 o 0 5 1 218.27 203.20 11.51 o -5 6 1 61.26 58.47 6.45 o -2 6 1 10674.25 10814.61 94.58 o -7 7 1 36.58 36.03 8.68 o -4 7 1 49.42 47.92 5.74 o -1 7 1 437.74 383.83 18.03 o -6 8 1 8506.93 8359.11 93.38 o -3 8 1 14.66 23.22 5.84 o 0 8 1 3627.42 3562.39 106.80 o -5 9 1 117.71 136.70 14.60 o -2 9 1 181.97 213.95 19.41 o 0 1 2 17357.01 19560.77 112.12 o -2 2 2 3491.57 2918.62 31.06 o -1 3 2 728.60 1044.08 11.67 o -3 4 2 7114.25 7593.09 36.86 o 0 4 2 14262.47 14377.21 131.25 o -5 5 2 103.41 110.16 8.75 o -2 5 2 7711.47 7292.64 106.93 o -4 6 2 1983.98 1861.46 29.73 o -1 6 2 4983.96 4804.24 51.06 o -6 7 2 985.03 976.11 27.71 o -3 7 2 2618.27 2448.45 43.16 o 0 7 2 2113.73 1968.31 71.78 o -8 8 2 826.43 805.98 41.05 o -5 8 2 4467.34 4425.62 62.28 o -2 8 2 6123.73 5960.17 92.20 o -7 9 2 1187.53 1110.39 48.56 o -4 9 2 317.78 309.13 19.54 o 0 0 3 11492.96 11057.54 101.94 o -1 2 3 29892.33 32133.85 179.32 o -3 3 3 1265.38 1040.68 16.92 o 0 3 3 51732.86 55836.57 380.08 o -2 4 3 6986.80 6700.99 50.86 o -4 5 3 10083.82 10177.71 69.15 o -1 5 3 6354.99 6463.98 57.28 o -6 6 3 24.02 34.36 8.37 o -3 6 3 5685.43 5694.69 60.65 o 0 6 3 6534.15 6030.32 85.81 o -5 7 3 4356.53 4221.43 51.04 o -2 7 3 6862.56 6682.35 74.41 o -7 8 3 1454.43 1415.07 38.81 o -4 8 3 834.90 812.44 27.13 o -1 8 3 1949.27 1946.37 52.60 o -6 9 3 722.25 751.97 32.57 o -3 9 3 4961.48 4773.24 107.36 o -1 1 4 3100.74 3252.24 60.34 o 0 2 4 15659.08 14574.35 112.59 o -2 3 4 211.06 224.72 7.25 o -4 4 4 17447.89 17364.66 168.30 o -1 4 4 7178.09 7664.10 69.28 o -3 5 4 3552.59 3486.98 41.41 o 0 5 4 10.98 39.00 6.82 o -5 6 4 1839.21 1778.00 31.32 o -2 6 4 8851.21 8773.71 68.36 o -7 7 4 3150.74 2862.40 77.34 o -4 7 4 113.64 129.72 8.32 o -1 7 4 675.87 715.64 26.75 o -6 8 4 5668.15 5599.15 77.41 o -3 8 4 1028.87 990.63 32.64 o 0 8 4 1544.63 1524.00 80.70 o -5 9 4 612.19 625.42 27.40 o -2 9 4 716.53 677.98 72.27 o 0 1 5 2840.81 3447.23 54.30 o -2 2 5 1361.23 911.67 23.06 o -1 3 5 257.24 250.04 8.10 o -3 4 5 4462.72 4723.44 47.88 o 0 4 5 12005.23 12438.91 168.84 o -5 5 5 143.89 174.52 12.15 o -2 5 5 1105.02 1045.70 19.53 o -4 6 5 18033.65 18771.93 153.66 o -1 6 5 1888.13 1927.56 34.38 o -6 7 5 51.58 59.06 8.80 o -3 7 5 583.27 560.98 18.64 o 0 7 5 72.11 53.76 11.54 o -8 8 5 9436.36 8929.87 289.77 o -5 8 5 1617.19 1593.81 37.91 o -2 8 5 8675.37 8534.81 123.37 o -7 9 5 58.64 45.91 15.71 o -4 9 5 17.51 23.66 6.48 o 0 0 6 34643.04 30558.96 185.59 o -1 2 6 221.86 296.20 7.92 o -3 3 6 65.98 97.01 8.31 o 0 3 6 12.19 17.42 4.19 o -2 4 6 22325.37 23263.47 96.14 o -4 5 6 685.79 637.34 19.60 o -1 5 6 32.21 66.26 7.03 o -6 6 6 10417.30 10833.61 163.59 o -3 6 6 281.35 276.70 11.31 o 0 6 6 8700.92 9279.20 129.73 o -5 7 6 48.82 54.20 7.02 o -2 7 6 823.71 718.88 23.78 o -7 8 6 1.51 10.36 5.03 o -4 8 6 6198.08 6336.60 94.23 o -1 8 6 15.81 14.56 5.94 o -6 9 6 119.82 142.26 18.38 o -3 9 6 13.40 4.48 8.38 o -1 1 7 38960.44 40391.58 403.54 o 0 2 7 20305.75 20992.46 171.48 o -2 3 7 2193.08 1942.04 30.02 o -4 4 7 12064.23 11850.85 150.65 o -1 4 7 3795.77 3633.07 36.70 o -3 5 7 14484.45 14685.09 96.98 o 0 5 7 1153.88 1118.85 40.74 o -5 6 7 931.69 888.46 25.44 o -2 6 7 981.98 999.52 25.29 o -7 7 7 2201.06 2315.21 83.60 o -4 7 7 4014.68 3832.52 57.84 o -1 7 7 749.12 735.53 28.56 o -6 8 7 3271.26 3387.37 72.50 o -3 8 7 279.94 261.24 14.56 o -5 9 7 795.33 907.77 51.37 o 0 1 8 1394.05 1366.18 28.99 o -2 2 8 9072.07 9244.03 69.37 o -1 3 8 10211.29 10639.63 81.11 o -3 4 8 1564.50 1496.87 32.32 o 0 4 8 807.07 826.84 26.04 o -5 5 8 5735.93 5514.01 111.91 o -2 5 8 928.13 1049.95 26.06 o -4 6 8 3141.49 3276.04 52.92 o -1 6 8 2701.89 2698.39 61.79 o -6 7 8 4246.44 4190.10 72.37 o -3 7 8 2264.86 2347.21 45.37 o 0 7 8 452.59 475.20 76.72 o -5 8 8 3052.69 2964.26 62.59 o -2 8 8 621.78 627.20 27.50 o -4 9 8 2118.49 2070.91 99.89 o 0 0 9 28165.12 29511.38 220.73 o -1 2 9 1819.85 1590.78 26.38 o -3 3 9 88.34 86.10 9.91 o 0 3 9 10868.14 10977.07 434.10 o -2 4 9 7620.96 7563.45 94.42 o -4 5 9 1890.63 1938.99 46.58 o -1 5 9 244.50 292.51 13.27 o -6 6 9 1321.94 1340.77 51.91 o -3 6 9 25.30 52.24 6.79 o 0 6 9 6236.12 6122.30 306.57 o -5 7 9 23.71 39.95 6.75 o -2 7 9 1167.95 1207.35 34.97 o -7 8 9 475.61 508.66 64.94 o -4 8 9 3843.41 3835.48 72.00 o -1 1 10 688.48 738.80 23.11 o 0 2 10 64899.73 65904.96 396.17 o -2 3 10 121.38 98.57 8.72 o -4 4 10 16208.94 16273.25 195.78 o -1 4 10 3186.54 3401.77 53.40 o -3 5 10 107.15 104.40 11.16 o 0 5 10 173.26 188.16 15.21 o -5 6 10 2257.63 2198.62 54.37 o -2 6 10 13642.42 14280.09 127.58 o -7 7 10 249.24 230.29 24.14 o -4 7 10 161.35 157.82 14.42 o -1 7 10 1.04 10.40 4.72 o -6 8 10 4539.85 4748.87 99.31 o -3 8 10 1712.72 1710.95 52.49 o 0 1 11 1.16 5.56 3.28 o -2 2 11 16525.25 16359.62 217.08 o -1 3 11 155.71 185.25 12.04 o -3 4 11 59.63 72.12 10.65 o 0 4 11 16317.23 17389.05 191.43 o -5 5 11 29.38 20.45 11.90 o -2 5 11 497.55 463.33 20.84 o -4 6 11 9970.79 10110.27 142.88 o -1 6 11 4.16 8.90 4.72 o -6 7 11 351.51 348.32 20.44 o -3 7 11 38.78 55.35 9.48 o 0 7 11 556.14 605.40 52.08 o -5 8 11 1.91 16.92 6.85 o -2 8 11 6973.37 7646.01 166.30 o 0 0 12 728.89 647.91 38.34 o -1 2 12 580.74 603.14 17.71 o -3 3 12 2108.38 1952.42 80.56 o 0 3 12 1949.68 2097.96 56.24 o -2 4 12 5134.37 5275.05 70.80 o -4 5 12 1267.03 1177.86 39.39 o -1 5 12 462.52 454.97 23.83 o -6 6 12 2371.24 2398.48 86.53 o -3 6 12 4351.58 4085.12 76.17 o 0 6 12 9364.45 10239.52 298.51 o -5 7 12 99.09 112.22 14.92 o -2 7 12 611.40 595.65 31.93 o -4 8 12 3359.29 3525.20 198.82 o -1 1 13 6415.51 6012.49 89.93 o 0 2 13 983.58 917.24 31.42 o -2 3 13 10140.79 9846.62 94.37 o -4 4 13 1059.73 1022.00 51.22 o -1 4 13 7767.45 7709.83 98.00 o -3 5 13 2975.59 2934.84 63.50 o 0 5 13 6944.18 7279.77 152.18 o -5 6 13 4054.28 3822.09 78.67 o -2 6 13 1661.85 1741.26 50.36 o -4 7 13 2750.76 2768.54 68.76 o -1 7 13 2497.96 2652.59 98.00 o 0 1 14 648.82 597.83 22.97 o -2 2 14 2796.33 2574.30 153.98 o -1 3 14 6346.13 6113.31 76.46 o -3 4 14 3133.39 2896.11 62.12 o 0 4 14 1373.99 1473.47 64.03 o -5 5 14 5312.23 5153.78 126.56 o -2 5 14 251.18 305.29 19.60 o -4 6 14 3394.85 3458.38 74.89 o -1 6 14 2494.50 2520.60 71.69 o -6 7 14 1760.25 1913.51 141.04 o -3 7 14 1352.50 1466.25 53.85 o 0 0 15 1501.29 1553.23 66.79 o -1 2 15 345.74 324.59 14.14 o -3 3 15 847.86 770.22 43.93 o 0 3 15 848.08 758.89 44.95 o -2 4 15 4530.76 4571.55 71.57 o -4 5 15 195.95 210.51 17.58 o -1 5 15 146.91 177.83 17.37 o -6 6 15 8624.00 9296.79 331.31 o -3 6 15 1319.84 1286.23 50.51 o 0 6 15 2841.58 3073.62 130.57 o -5 7 15 2.41 2.09 14.49 o -2 7 15 19.71 -6.63 17.98 o -1 1 16 0.59 9.82 5.24 o 0 2 16 15389.01 15176.08 244.15 o -2 3 16 58.90 52.93 9.51 o -4 4 16 10188.95 10112.54 180.07 o -1 4 16 360.92 380.87 23.28 o -3 5 16 70.73 69.41 11.21 o 0 5 16 33.30 59.37 13.66 o -5 6 16 105.90 146.76 21.89 o -2 6 16 5733.52 6274.42 136.49 o 0 1 17 1214.32 1248.55 47.31 o -2 2 17 10696.32 9948.19 141.03 o -1 3 17 2166.52 2239.70 57.36 o -3 4 17 15.26 18.83 6.69 o 0 4 17 2696.62 2714.60 95.73 o -5 5 17 1871.80 1909.66 80.45 o -2 5 17 386.21 447.77 32.81 o -4 6 17 2678.55 2717.67 116.87 o -1 6 17 22.48 33.52 13.62 o 0 0 18 3511.63 3326.03 163.21 o -1 2 18 1328.11 1319.17 39.34 o -3 3 18 2261.36 2141.64 80.58 o 0 3 18 1454.24 1486.07 68.57 o -2 4 18 1090.12 1095.05 42.24 o -4 5 18 1034.18 1027.58 76.10 o -1 5 18 1529.37 1521.22 83.06 o -1 1 19 665.67 682.95 36.22 o 0 2 19 2154.45 2107.37 80.31 o -2 3 19 3795.95 3681.86 70.75 o -4 4 19 440.32 468.34 44.95 o -1 4 19 678.01 702.34 33.45 o -3 5 19 153.37 195.16 35.78 o 0 1 20 182.59 168.14 18.27 o -2 2 20 8150.37 7996.97 164.72 o -1 3 20 149.02 149.78 16.00 o -3 4 20 6.06 29.59 13.44 o 0 0 21 3810.93 3715.12 186.78 o -1 2 21 180.29 163.46 15.36 o -3 3 21 402.72 371.24 38.22 o 0 3 21 647.54 631.90 71.92 o -1 1 22 149.67 172.78 21.63 o 0 2 22 1651.92 1655.68 121.14 o