#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012918.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_2012918_Fobs loop_ _publ_author_name 'Rozier, Patrick' 'Vendier, Laure' 'Galy, Jean' _publ_section_title ; KVTeO~5~ and a redetermination of the Na homologue ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _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 103.068 _cell_angle_gamma 90.000 _cell_length_a 5.8840 _cell_length_b 11.3760 _cell_length_c 6.8190 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file br1380IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaVTeO5 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.36 _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 0 198.82 220.59 8.62 o 2 0 0 42850.77 41031.43 1447.97 o 3 0 0 2864.29 2962.34 147.60 o 4 0 0 5693.31 5739.14 199.62 o 5 0 0 69.41 84.00 11.78 o 6 0 0 1306.40 1348.91 53.89 o 7 0 0 205.18 194.63 18.50 o 1 1 0 9619.01 9072.52 203.56 o 2 1 0 1117.16 989.67 24.27 o 3 1 0 3345.84 3492.97 121.63 o 4 1 0 1840.78 1837.38 69.39 o 5 1 0 125.94 131.28 5.90 o 6 1 0 9.56 21.63 7.74 o 7 1 0 269.15 218.54 13.30 o 0 2 0 16178.97 15450.02 327.44 o 1 2 0 66.26 75.59 3.67 o 2 2 0 11702.15 11425.18 256.39 o 3 2 0 62.63 66.07 3.68 o 4 2 0 6840.08 6840.43 142.66 o 5 2 0 220.12 233.78 8.23 o 6 2 0 4912.48 4994.75 111.71 o 7 2 0 174.05 147.15 13.68 o 1 3 0 47890.28 44586.84 1778.30 o 2 3 0 1409.54 1430.37 28.25 o 3 3 0 18371.81 18322.01 444.22 o 4 3 0 229.69 210.27 9.16 o 5 3 0 4989.99 5083.32 113.28 o 6 3 0 614.37 580.18 21.36 o 7 3 0 551.04 495.26 23.32 o 0 4 0 154.88 142.33 5.97 o 1 4 0 76.08 63.74 3.75 o 2 4 0 826.51 833.57 14.79 o 3 4 0 5335.19 5237.74 90.92 o 4 4 0 742.14 742.11 19.15 o 5 4 0 1327.84 1255.50 29.53 o 6 4 0 1058.93 1072.06 29.24 o 7 4 0 79.50 63.63 12.10 o 1 5 0 15066.81 14968.03 193.23 o 2 5 0 2091.52 1992.24 32.69 o 3 5 0 12167.26 12238.49 234.27 o 4 5 0 2765.46 2811.25 67.40 o 5 5 0 9992.75 10243.75 181.05 o 6 5 0 618.89 580.95 18.93 o 7 5 0 5018.28 4668.94 287.40 o 0 6 0 9697.15 9554.45 165.33 o 1 6 0 911.80 975.99 15.84 o 2 6 0 9430.40 9413.85 142.01 o 3 6 0 86.97 85.39 4.74 o 4 6 0 2374.18 2355.00 48.97 o 5 6 0 12.02 9.19 4.07 o 6 6 0 1140.12 1188.47 34.03 o 1 7 0 1801.35 1825.18 26.60 o 2 7 0 2936.71 2842.35 44.49 o 3 7 0 1619.94 1644.37 26.91 o 4 7 0 1552.37 1491.50 31.57 o 5 7 0 2779.05 2860.29 67.18 o 6 7 0 71.04 53.32 8.46 o 0 8 0 10352.98 10721.40 219.80 o 1 8 0 1779.13 1817.55 26.37 o 2 8 0 9449.63 9559.17 140.31 o 3 8 0 5610.98 5553.45 83.84 o 4 8 0 8812.09 8992.16 178.19 o 5 8 0 1662.01 1632.53 42.02 o 6 8 0 5963.70 6220.70 223.32 o 1 9 0 150.36 166.88 12.76 o 2 9 0 301.63 288.50 12.65 o 3 9 0 636.50 605.00 20.28 o 4 9 0 16.37 20.74 5.07 o 5 9 0 436.44 436.32 17.10 o 0 10 0 1637.95 1743.74 43.94 o 1 10 0 106.54 95.49 6.15 o 2 10 0 6296.95 6554.38 102.32 o 3 10 0 1.32 0.80 6.23 o 4 10 0 5482.81 5797.28 121.03 o 5 10 0 451.49 448.45 21.70 o 1 11 0 3043.54 3132.45 58.31 o 2 11 0 1284.55 1321.46 28.14 o 3 11 0 4405.93 4543.72 111.18 o 4 11 0 1794.36 1831.14 50.31 o 0 12 0 4216.43 4446.83 150.47 o 1 12 0 78.93 71.76 6.74 o 2 12 0 1694.67 1727.69 50.34 o 3 12 0 107.53 121.37 10.58 o 4 12 0 68.95 57.72 11.85 o 1 13 0 8180.55 8638.08 214.98 o 2 13 0 147.54 99.39 10.84 o 3 13 0 4503.02 4511.57 175.33 o 0 14 0 1227.18 1247.19 54.13 o 1 14 0 26.05 12.18 7.86 o 2 14 0 688.71 621.81 33.96 o -7 1 1 3719.33 3724.53 119.12 o -6 1 1 4831.82 4852.36 90.17 o -5 1 1 6827.45 6646.19 135.16 o -4 1 1 5724.29 5660.66 156.97 o -3 1 1 17345.04 16951.44 530.21 o -2 1 1 1909.75 1748.23 41.52 o -1 1 1 11092.94 10566.17 161.57 o 0 1 1 8367.14 7681.69 175.49 o 1 1 1 822.77 860.19 16.99 o 2 1 1 19496.91 20042.58 432.86 o 3 1 1 1433.16 1503.86 34.59 o 4 1 1 12223.45 12532.75 307.30 o 5 1 1 620.58 620.80 14.50 o 6 1 1 10880.35 11119.06 276.65 o 7 1 1 1047.16 956.40 39.32 o -7 2 1 1944.18 1847.01 56.69 o -6 2 1 4580.99 4557.64 99.84 o -5 2 1 3616.54 3487.25 63.89 o -4 2 1 12445.52 12455.22 360.05 o -3 2 1 994.23 1076.19 26.44 o -2 2 1 6752.37 6128.89 118.90 o -1 2 1 153.90 190.40 7.11 o 0 2 1 1314.26 1255.92 25.56 o 1 2 1 2951.72 2914.98 64.95 o 2 2 1 1183.79 1399.87 34.18 o 3 2 1 14612.69 14461.27 272.97 o 4 2 1 0.63 9.56 3.19 o 5 2 1 14461.34 14714.83 311.57 o 6 2 1 196.74 186.92 8.98 o 7 2 1 3534.02 3406.80 112.31 o -7 3 1 222.91 181.76 12.01 o -6 3 1 1.34 -3.35 5.12 o -5 3 1 162.63 147.78 6.46 o -4 3 1 1539.78 1525.49 38.22 o -3 3 1 1885.29 1986.91 43.38 o -2 3 1 763.51 601.22 12.81 o -1 3 1 3723.01 3405.35 63.24 o 0 3 1 17677.24 16890.79 301.85 o 1 3 1 15303.81 15071.88 241.12 o 2 3 1 9046.57 9225.05 145.93 o 3 3 1 3340.77 3233.21 80.89 o 4 3 1 1035.19 1082.26 23.24 o 5 3 1 13.05 9.55 4.88 o 6 3 1 426.71 377.83 14.99 o 7 3 1 36.95 34.14 11.73 o -7 4 1 2949.17 3010.55 89.06 o -6 4 1 5227.44 5233.16 113.83 o -5 4 1 5761.30 5919.78 125.03 o -4 4 1 3737.78 3781.41 73.94 o -3 4 1 9747.06 10010.82 143.25 o -2 4 1 5877.40 5681.73 76.90 o -1 4 1 6628.29 6387.34 88.11 o 0 4 1 9006.07 8915.70 134.35 o 1 4 1 11597.49 11577.45 143.62 o 2 4 1 5084.35 5124.17 89.89 o 3 4 1 15765.18 15893.64 299.91 o 4 4 1 2381.19 2383.61 50.66 o 5 4 1 7081.74 7290.46 121.79 o 6 4 1 293.42 274.36 17.98 o -7 5 1 125.14 98.73 13.65 o -6 5 1 756.60 792.67 26.17 o -5 5 1 1070.92 1088.21 26.68 o -4 5 1 445.15 435.46 12.44 o -3 5 1 5466.39 5423.97 83.72 o -2 5 1 1719.27 1668.41 24.49 o -1 5 1 5305.19 5300.34 72.35 o 0 5 1 2097.76 2218.05 42.65 o 1 5 1 213.81 242.39 6.36 o 2 5 1 2620.58 2651.90 36.30 o 3 5 1 3096.69 2924.87 57.75 o 4 5 1 4506.23 4488.53 72.12 o 5 5 1 0.41 4.64 3.24 o 6 5 1 1192.59 1135.69 32.82 o -6 6 1 195.34 181.03 11.54 o -5 6 1 1127.60 1118.83 26.71 o -4 6 1 776.73 767.90 15.98 o -3 6 1 6073.34 6079.62 84.44 o -2 6 1 3644.77 3605.85 54.24 o -1 6 1 16290.82 16055.46 193.99 o 0 6 1 10395.84 10151.01 125.39 o 1 6 1 18975.14 18617.50 252.93 o 2 6 1 15947.24 16122.62 244.40 o 3 6 1 4568.31 4486.51 74.23 o 4 6 1 2104.68 2139.04 41.72 o 5 6 1 2671.75 2769.16 59.48 o 6 6 1 13.87 32.27 10.32 o -6 7 1 1540.02 1513.63 46.29 o -5 7 1 2219.79 2221.25 54.81 o -4 7 1 3641.76 3618.03 65.33 o -3 7 1 405.14 428.11 11.05 o -2 7 1 16477.26 16556.57 218.98 o -1 7 1 4134.55 4097.42 52.90 o 0 7 1 8297.25 8352.57 102.55 o 1 7 1 3788.63 3737.48 50.72 o 2 7 1 4673.16 4773.94 67.56 o 3 7 1 4365.34 4234.18 66.96 o 4 7 1 3060.37 3101.04 59.95 o 5 7 1 1882.93 1897.29 55.03 o 6 7 1 2051.02 1976.15 76.41 o -6 8 1 3.77 17.89 9.26 o -5 8 1 79.61 88.05 10.12 o -4 8 1 63.92 68.55 6.85 o -3 8 1 191.33 195.26 7.95 o -2 8 1 268.77 277.41 9.25 o -1 8 1 505.99 514.13 10.69 o 0 8 1 138.83 140.59 6.37 o 1 8 1 865.10 862.89 14.20 o 2 8 1 39.72 48.51 3.95 o 3 8 1 8.71 10.44 3.55 o 4 8 1 196.12 195.45 9.52 o 5 8 1 52.65 36.19 9.97 o 6 8 1 56.94 40.41 15.13 o -6 9 1 747.88 677.44 44.72 o -5 9 1 766.35 797.09 24.70 o -4 9 1 2812.94 2897.18 62.88 o -3 9 1 1207.66 1186.19 29.01 o -2 9 1 8805.82 9178.90 137.11 o -1 9 1 6675.04 6838.06 102.33 o 0 9 1 13727.94 13952.77 181.90 o 1 9 1 12267.86 12439.71 156.57 o 2 9 1 9440.03 9600.27 145.89 o 3 9 1 3889.80 3856.65 72.62 o 4 9 1 5470.70 5346.84 117.30 o 5 9 1 555.44 552.07 29.73 o -5 10 1 403.31 368.05 17.19 o -4 10 1 1.59 -2.09 6.31 o -3 10 1 3111.05 3153.81 68.77 o -2 10 1 121.53 138.21 8.81 o -1 10 1 6253.94 6399.41 89.47 o 0 10 1 3085.61 3129.70 49.05 o 1 10 1 2873.40 2944.15 49.49 o 2 10 1 3222.70 3299.65 67.71 o 3 10 1 1137.46 1119.68 30.45 o 4 10 1 1205.49 1140.46 31.86 o 5 10 1 159.68 128.13 16.24 o -5 11 1 1875.12 1932.87 81.64 o -4 11 1 942.74 926.69 31.15 o -3 11 1 1014.41 986.30 31.08 o -2 11 1 584.07 612.14 16.96 o -1 11 1 706.31 695.12 17.56 o 0 11 1 346.31 354.71 12.11 o 1 11 1 676.38 632.25 17.81 o 2 11 1 1534.83 1588.43 38.85 o 3 11 1 188.57 218.86 11.96 o 4 11 1 3717.96 3644.99 123.44 o -4 12 1 1063.65 1003.16 40.87 o -3 12 1 2692.71 2726.10 88.98 o -2 12 1 2316.12 2448.73 52.39 o -1 12 1 5652.84 5966.89 127.23 o 0 12 1 3828.56 3901.40 79.21 o 1 12 1 5048.44 5256.77 125.57 o 2 12 1 1568.89 1515.97 46.62 o 3 12 1 4343.42 4312.83 128.26 o 4 12 1 1031.66 984.35 48.15 o -3 13 1 10.50 3.25 11.59 o -2 13 1 475.85 434.80 18.48 o -1 13 1 76.32 66.95 10.20 o 0 13 1 1463.49 1437.33 37.53 o 1 13 1 825.92 784.20 25.50 o 2 13 1 176.50 142.05 11.36 o 3 13 1 427.57 368.97 29.13 o -2 14 1 2431.26 2387.85 97.93 o -1 14 1 785.93 721.99 31.32 o 0 14 1 876.61 831.71 30.46 o 1 14 1 1640.75 1629.59 58.96 o 2 14 1 43.04 46.24 30.53 o -7 0 2 3439.46 3476.82 131.99 o -6 0 2 0.13 14.25 7.72 o -5 0 2 858.81 905.24 43.65 o -4 0 2 3200.54 3079.76 145.21 o -3 0 2 12408.86 12084.61 462.74 o -2 0 2 3033.26 2673.64 58.66 o -1 0 2 48890.53 47511.92 1336.19 o 0 0 2 5346.66 4995.41 255.40 o 1 0 2 56339.64 56862.15 1062.91 o 2 0 2 2122.20 2337.11 66.30 o 3 0 2 24621.46 25763.49 807.83 o 4 0 2 364.65 376.93 15.52 o 5 0 2 4843.08 4991.42 221.76 o 6 0 2 1359.25 1271.86 81.15 o -7 1 2 139.89 114.90 10.80 o -6 1 2 1058.14 1039.52 25.06 o -5 1 2 389.72 394.97 12.97 o -4 1 2 460.13 478.59 18.83 o -3 1 2 6290.95 5832.09 131.76 o -2 1 2 1630.50 1455.09 21.20 o -1 1 2 4681.61 4363.10 65.46 o 0 1 2 10177.34 10201.87 166.12 o 1 1 2 14.25 20.94 3.15 o 2 1 2 3813.76 3927.18 77.83 o 3 1 2 42.92 52.66 4.12 o 4 1 2 1285.53 1334.55 28.49 o 5 1 2 295.48 288.76 10.19 o 6 1 2 1.69 9.53 6.19 o -7 2 2 3809.00 3776.56 126.92 o -6 2 2 27.52 31.14 6.24 o -5 2 2 8412.38 8416.43 171.39 o -4 2 2 564.25 532.49 13.69 o -3 2 2 11187.58 10397.59 164.95 o -2 2 2 11772.16 11535.80 170.73 o -1 2 2 16253.48 16427.81 435.13 o 0 2 2 1695.39 1561.63 33.19 o 1 2 2 394.38 293.33 8.34 o 2 2 2 1833.51 1907.75 43.89 o 3 2 2 5724.07 5913.68 121.75 o 4 2 2 92.03 95.47 4.64 o 5 2 2 4672.86 4843.83 108.39 o 6 2 2 595.65 550.70 21.86 o -7 3 2 384.31 368.22 16.31 o -6 3 2 3009.35 3027.79 72.25 o -5 3 2 504.66 486.82 16.94 o -4 3 2 6415.41 6321.07 106.77 o -3 3 2 6461.62 6222.16 94.23 o -2 3 2 13149.11 12572.42 198.23 o -1 3 2 4249.82 4169.03 88.35 o 0 3 2 23516.47 22321.51 571.30 o 1 3 2 688.33 660.90 15.03 o 2 3 2 31607.29 32740.96 639.97 o 3 3 2 227.43 235.79 6.93 o 4 3 2 9412.26 9641.64 174.51 o 5 3 2 1435.59 1473.08 30.27 o 6 3 2 1537.07 1483.31 52.95 o -7 4 2 1074.88 1004.94 37.61 o -6 4 2 10.55 3.63 5.70 o -5 4 2 1029.41 1041.56 24.56 o -4 4 2 245.92 234.88 9.74 o -3 4 2 220.71 213.70 6.54 o -2 4 2 4330.33 4138.80 77.57 o -1 4 2 621.73 592.49 15.35 o 0 4 2 3822.81 3850.71 81.04 o 1 4 2 1420.30 1462.67 24.41 o 2 4 2 1699.93 1731.55 49.09 o 3 4 2 20.69 33.45 3.46 o 4 4 2 2904.66 2989.26 84.00 o 5 4 2 229.78 223.50 11.84 o 6 4 2 532.27 507.36 29.44 o -7 5 2 66.50 93.07 14.28 o -6 5 2 10656.04 11286.90 211.89 o -5 5 2 86.84 85.47 9.50 o -4 5 2 14581.67 15001.28 235.51 o -3 5 2 313.59 341.43 9.40 o -2 5 2 11938.87 12047.53 159.60 o -1 5 2 211.45 225.76 6.98 o 0 5 2 5776.58 5612.30 113.35 o 1 5 2 1634.60 1544.04 25.61 o 2 5 2 5874.18 6085.96 148.27 o 3 5 2 4746.84 4818.42 89.96 o 4 5 2 7444.34 7691.58 144.43 o 5 5 2 3524.51 3676.36 88.83 o 6 5 2 4812.75 5146.17 151.84 o -6 6 2 67.64 63.61 8.35 o -5 6 2 2699.17 2712.42 55.55 o -4 6 2 31.73 52.06 5.62 o -3 6 2 5073.11 5089.66 100.89 o -2 6 2 866.77 901.27 16.42 o -1 6 2 6485.41 6441.60 108.99 o 0 6 2 3198.51 3171.90 63.90 o 1 6 2 5885.40 5828.03 100.47 o 2 6 2 334.04 332.58 10.05 o 3 6 2 2343.34 2288.01 54.42 o 4 6 2 303.20 317.42 22.77 o 5 6 2 2067.03 2024.24 63.39 o 6 6 2 628.53 582.62 32.99 o -6 7 2 4214.27 4375.10 111.82 o -5 7 2 9.94 14.33 4.91 o -4 7 2 4128.74 4352.50 71.01 o -3 7 2 129.24 123.48 5.70 o -2 7 2 3446.64 3528.32 55.92 o -1 7 2 42.97 56.67 4.84 o 0 7 2 308.39 340.63 11.54 o 1 7 2 700.93 720.34 13.58 o 2 7 2 2.59 11.20 2.72 o 3 7 2 2513.78 2388.96 54.28 o 4 7 2 1651.62 1679.77 45.60 o 5 7 2 983.91 940.15 34.97 o -6 8 2 243.71 223.74 15.14 o -5 8 2 10634.56 11422.34 239.92 o -4 8 2 8.22 10.10 4.60 o -3 8 2 11229.82 11293.21 208.92 o -2 8 2 956.48 970.53 18.64 o -1 8 2 4081.06 4217.05 91.40 o 0 8 2 557.07 554.07 12.68 o 1 8 2 6392.81 6404.34 95.74 o 2 8 2 2666.94 2666.14 43.43 o 3 8 2 4314.14 4234.53 94.22 o 4 8 2 6285.31 6520.42 150.18 o 5 8 2 5134.77 5204.21 182.95 o -6 9 2 1332.70 1328.36 57.04 o -5 9 2 19.35 7.68 9.58 o -4 9 2 1048.74 1088.49 26.56 o -3 9 2 37.66 36.09 4.69 o -2 9 2 9.27 12.12 4.29 o -1 9 2 37.24 31.52 5.77 o 0 9 2 29.02 40.56 4.93 o 1 9 2 3.75 34.69 10.10 o 2 9 2 0.26 0.92 3.86 o 3 9 2 1023.18 943.38 27.95 o 4 9 2 74.92 63.35 11.46 o 5 9 2 425.87 378.42 23.28 o -5 10 2 7727.22 8069.88 245.80 o -4 10 2 174.34 160.77 10.95 o -3 10 2 5234.71 5380.61 106.53 o -2 10 2 1508.16 1515.56 29.33 o -1 10 2 2915.25 2972.30 51.96 o 0 10 2 650.85 618.95 17.72 o 1 10 2 2088.09 2195.33 41.60 o 2 10 2 504.37 503.22 16.94 o 3 10 2 2913.25 2899.48 77.09 o 4 10 2 1126.68 1061.61 44.24 o -5 11 2 1.55 14.28 12.12 o -4 11 2 6772.47 7144.54 199.24 o -3 11 2 328.45 321.34 13.80 o -2 11 2 3557.32 3768.58 77.27 o -1 11 2 0.69 9.54 6.05 o 0 11 2 1429.41 1438.95 31.84 o 1 11 2 787.38 753.41 20.96 o 2 11 2 2101.71 2045.77 55.38 o 3 11 2 1538.59 1473.65 47.93 o 4 11 2 2086.26 2068.14 81.70 o -4 12 2 684.33 702.53 30.28 o -3 12 2 7.90 5.38 5.62 o -2 12 2 279.96 282.45 13.52 o -1 12 2 641.26 613.59 18.82 o 0 12 2 170.15 150.33 9.10 o 1 12 2 4292.93 4687.66 105.61 o 2 12 2 88.79 90.76 8.77 o 3 12 2 1241.65 1136.61 45.23 o -3 13 2 514.90 475.00 24.19 o -2 13 2 4531.69 4777.54 138.20 o -1 13 2 1672.76 1755.76 47.06 o 0 13 2 6274.75 6525.34 203.93 o 1 13 2 884.65 830.21 27.98 o 2 13 2 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