#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:55 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180816 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014795.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_2014795_Fobs loop_ _publ_author_name 'Hou, Ju-Ying' 'Huang, Chang-Cang' 'Zhang, Han-Hui' 'Yang, Qi-Yu' 'Chen, Yi-Ping' 'Xu, Jian-Fu' _publ_section_title ; Barium divanadium(V) tellurite(IV) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i59 _journal_page_last i60 _journal_volume 61 _journal_year 2005 _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 107.642 _cell_angle_gamma 90.000 _cell_length_a 9.6380 _cell_length_b 5.6665 _cell_length_c 13.8866 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file fa1130Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 379.24 _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 4537.20 4720.51 71.85 o 4 0 0 22501.10 22807.71 209.97 o 6 0 0 1124.84 1152.76 24.10 o 8 0 0 11644.01 11348.19 52.80 o 10 0 0 26501.88 27045.46 74.68 o 1 1 0 3200.50 3298.79 75.62 o 2 1 0 141700.31 128478.22 2271.42 o 3 1 0 1354.60 1226.99 33.46 o 4 1 0 32.21 41.12 10.85 o 5 1 0 22540.61 22174.60 396.69 o 6 1 0 2559.04 2648.23 58.88 o 7 1 0 3272.78 3272.31 77.44 o 8 1 0 15907.00 15862.75 339.38 o 9 1 0 124.80 141.08 20.56 o 10 1 0 4672.37 4784.61 45.69 o 11 1 0 1501.92 1494.23 40.69 o 0 2 0 59578.72 50649.44 67.21 o 1 2 0 5857.34 5680.51 125.21 o 2 2 0 11.62 10.28 10.28 o 3 2 0 63980.09 62575.53 1245.52 o 4 2 0 2508.03 2494.11 56.09 o 5 2 0 5588.01 5487.49 114.68 o 6 2 0 1538.22 1585.93 30.44 o 7 2 0 28472.91 29117.36 383.59 o 8 2 0 1875.09 2007.94 52.84 o 9 2 0 662.13 681.31 25.17 o 10 2 0 8195.12 8108.63 156.96 o 11 2 0 2813.86 2750.20 136.27 o 1 3 0 1218.66 1097.57 20.69 o 2 3 0 1140.88 1185.20 34.45 o 3 3 0 15428.45 15094.47 412.83 o 4 3 0 3.94 2.28 10.28 o 5 3 0 73422.38 71355.60 2368.58 o 6 3 0 1.08 38.25 30.26 o 7 3 0 3746.92 3673.18 108.05 o 8 3 0 1339.61 1335.59 28.66 o 9 3 0 1104.96 1044.01 30.35 o 10 3 0 11.33 45.11 18.27 o 0 4 0 18172.51 17080.58 225.99 o 1 4 0 5555.88 5476.08 67.14 o 2 4 0 138.05 141.10 12.00 o 3 4 0 31280.48 29743.61 563.91 o 4 4 0 681.61 724.00 34.91 o 5 4 0 5537.21 5498.65 213.39 o 6 4 0 181.88 191.95 29.13 o 7 4 0 22446.00 21910.77 945.70 o 8 4 0 440.51 456.73 32.01 o 9 4 0 654.85 624.53 47.47 o 10 4 0 99.42 111.36 27.98 o 1 5 0 2234.84 2151.86 58.67 o 2 5 0 16468.63 15690.26 489.91 o 3 5 0 1906.03 1907.03 64.33 o 4 5 0 134.04 157.07 23.42 o 5 5 0 21216.10 20874.58 422.03 o 6 5 0 678.20 695.01 32.61 o 7 5 0 132.21 158.21 25.70 o 8 5 0 1696.27 1641.07 122.71 o 0 6 0 39836.01 36523.77 922.61 o 1 6 0 0.21 10.28 13.13 o 2 6 0 485.04 484.25 20.01 o 3 6 0 2545.39 2422.92 85.10 o 4 6 0 1654.41 1555.31 62.51 o 5 6 0 36.42 55.96 37.11 o 6 6 0 420.87 470.96 22.86 o 1 7 0 127.56 141.64 22.27 o 2 7 0 15703.81 14890.56 586.61 o 3 7 0 283.02 264.53 38.85 o -11 0 1 255.09 257.67 51.42 o -9 0 1 3088.55 3001.01 36.89 o -7 0 1 76838.32 77669.46 2145.74 o -5 0 1 76667.05 70029.09 1847.88 o -3 0 1 28280.39 28590.96 31.64 o -1 0 1 2770.64 543.78 4.88 o 1 0 1 2184.30 2175.36 23.76 o 3 0 1 59109.91 61527.23 935.88 o 5 0 1 5420.99 5775.38 66.85 o 7 0 1 298.46 329.23 20.58 o 9 0 1 3602.99 3720.07 40.40 o 11 0 1 1680.49 1672.62 25.23 o -12 1 1 1259.30 1223.30 46.96 o -11 1 1 16.18 19.41 15.99 o -10 1 1 5551.29 5532.98 92.78 o -9 1 1 13727.39 13897.70 270.00 o -8 1 1 35.20 47.39 27.41 o -7 1 1 22279.87 22240.32 454.88 o -6 1 1 504.14 488.10 22.32 o -5 1 1 47152.79 46946.35 1143.28 o -4 1 1 1454.19 1550.45 48.40 o -3 1 1 31879.00 33022.87 622.57 o -2 1 1 36324.70 36719.74 568.62 o -1 1 1 138.14 181.33 8.58 o 0 1 1 1135.57 1173.67 37.73 o 1 1 1 34993.44 33979.61 638.26 o 2 1 1 4063.30 4096.65 60.98 o 3 1 1 2724.69 2954.31 47.14 o 4 1 1 1592.61 1695.15 39.18 o 5 1 1 23445.81 23477.63 315.61 o 6 1 1 218.82 227.44 18.86 o 7 1 1 471.03 568.49 82.36 o 8 1 1 4510.50 4609.06 111.81 o 9 1 1 318.56 338.32 22.29 o 10 1 1 555.63 805.68 182.41 o 11 1 1 10129.51 10064.44 136.43 o -11 2 1 356.07 442.88 57.15 o -10 2 1 5282.66 5421.00 146.53 o -9 2 1 1144.31 1175.55 40.67 o -8 2 1 11953.76 12348.41 190.86 o -7 2 1 15501.29 15573.22 276.31 o -6 2 1 372.55 380.25 43.46 o -5 2 1 21922.97 21950.22 357.30 o -4 2 1 31701.01 32495.62 588.95 o -3 2 1 8995.13 8979.01 106.46 o -2 2 1 4383.94 4626.64 108.23 o -1 2 1 3747.42 3852.16 71.05 o 0 2 1 63067.20 57652.55 1076.65 o 1 2 1 114.78 120.57 10.86 o 2 2 1 10871.45 11536.25 186.86 o 3 2 1 28709.49 29095.65 471.99 o 4 2 1 400.98 458.23 17.73 o 5 2 1 4261.01 4407.64 96.51 o 6 2 1 11963.01 12114.22 306.66 o 7 2 1 4048.75 4160.79 89.14 o 8 2 1 98.32 126.79 43.40 o 9 2 1 95.91 91.38 30.84 o 10 2 1 4254.83 4263.94 124.14 o 11 2 1 59.95 115.92 38.26 o -11 3 1 82.18 77.09 37.12 o -10 3 1 24204.98 24131.06 613.38 o -9 3 1 10.97 150.16 229.53 o -8 3 1 101.76 193.04 50.26 o -7 3 1 1344.43 1321.24 51.61 o -6 3 1 12.68 21.13 26.84 o -5 3 1 1165.56 1210.77 37.28 o -4 3 1 51.98 79.38 23.41 o -3 3 1 2900.52 2919.59 83.91 o -2 3 1 73842.58 68703.01 886.25 o -1 3 1 399.71 418.82 21.74 o 0 3 1 16545.81 16120.94 328.51 o 1 3 1 95.57 93.11 7.43 o 2 3 1 14311.17 13792.57 118.34 o 3 3 1 2931.54 2874.07 98.93 o 4 3 1 3290.92 3296.26 75.23 o 5 3 1 5070.51 5083.68 159.99 o 6 3 1 493.82 505.57 25.16 o 7 3 1 1515.96 1544.34 30.40 o 8 3 1 19143.91 18917.29 266.73 o 9 3 1 135.16 146.79 21.13 o 10 3 1 4291.70 4469.01 113.12 o -10 4 1 3767.95 3259.33 412.60 o -9 4 1 6.56 22.27 22.27 o -8 4 1 15857.29 15273.18 742.16 o -7 4 1 5367.25 5349.61 265.62 o -6 4 1 501.61 502.08 37.17 o -5 4 1 3167.71 3128.10 92.90 o -4 4 1 12258.50 11766.09 380.03 o -3 4 1 2259.52 2257.88 121.50 o -2 4 1 3798.69 3798.22 100.84 o -1 4 1 957.33 954.34 10.32 o 0 4 1 49972.89 44677.84 1328.46 o 1 4 1 2241.74 2223.80 40.90 o 2 4 1 5905.39 5861.78 148.34 o 3 4 1 313.37 333.82 17.15 o 4 4 1 1262.75 1212.89 37.85 o 5 4 1 535.41 537.06 24.02 o 6 4 1 10103.58 10331.58 321.89 o 7 4 1 334.06 356.04 26.29 o 8 4 1 1977.75 2007.85 96.43 o 9 4 1 591.72 559.80 60.04 o -8 5 1 575.55 574.07 60.61 o -7 5 1 3925.24 3857.45 303.47 o -6 5 1 1427.16 1443.99 81.97 o -5 5 1 7263.69 7228.62 252.48 o -4 5 1 146.55 144.51 22.28 o -3 5 1 5073.13 4981.86 134.60 o -2 5 1 18523.84 17586.57 349.60 o -1 5 1 40.07 41.11 14.28 o 0 5 1 7397.15 7161.00 123.44 o 1 5 1 4424.07 4287.49 108.91 o 2 5 1 6283.36 6012.41 210.30 o 3 5 1 63.05 62.82 22.84 o 4 5 1 316.96 395.47 64.01 o 5 5 1 2501.81 2457.29 104.09 o 6 5 1 47.45 78.23 41.68 o 7 5 1 55.11 56.53 26.84 o 8 5 1 7802.63 7811.07 425.48 o -7 6 1 11271.83 11182.33 539.08 o -6 6 1 62.36 47.40 21.70 o -5 6 1 10705.26 10298.15 649.06 o -4 6 1 221.11 227.37 19.99 o -3 6 1 1635.73 1569.21 78.58 o -2 6 1 2479.03 2379.14 71.29 o -1 6 1 113.72 141.07 17.13 o 0 6 1 2665.11 2629.16 109.31 o 1 6 1 555.97 553.55 29.16 o 2 6 1 1554.01 1517.89 63.65 o 3 6 1 12100.85 11587.96 488.88 o 4 6 1 113.26 121.65 21.13 o 5 6 1 728.48 736.77 34.89 o 6 6 1 653.56 772.61 96.65 o -3 7 1 7108.97 6927.53 42.41 o -2 7 1 186.39 199.35 25.70 o -1 7 1 57.68 58.24 17.13 o 0 7 1 1949.47 1898.03 95.82 o 1 7 1 2470.28 2440.52 75.26 o 2 7 1 68.72 80.52 19.42 o 3 7 1 355.54 371.44 25.14 o -12 0 2 19758.14 19638.97 198.10 o -10 0 2 1090.34 1151.22 34.94 o -8 0 2 15522.49 15845.20 249.03 o -6 0 2 2406.90 2360.01 22.51 o -4 0 2 12.00 60.52 34.26 o -2 0 2 26962.78 29631.58 85.93 o 0 0 2 2751.85 2746.68 47.98 o 2 0 2 113.71 142.89 18.29 o 4 0 2 6.44 -3.43 12.56 o 6 0 2 9845.62 9776.52 145.42 o 8 0 2 40765.18 39139.15 1013.41 o 10 0 2 562.67 612.41 36.60 o -12 1 2 362.00 408.59 78.86 o -11 1 2 121.16 144.49 39.98 o -10 1 2 16820.01 16993.91 146.47 o -9 1 2 3115.46 3181.65 77.83 o -8 1 2 6672.63 6763.60 94.03 o -7 1 2 7638.93 7731.28 148.70 o -6 1 2 1.03 22.27 22.27 o -5 1 2 933.72 1110.77 63.69 o -4 1 2 20162.78 21737.80 252.15 o -3 1 2 689.66 719.85 100.46 o -2 1 2 4076.30 4205.84 65.31 o -1 1 2 98.18 113.75 8.00 o 0 1 2 20019.93 19685.30 437.65 o 1 1 2 229.54 230.06 24.61 o 2 1 2 8303.64 8667.08 59.64 o 3 1 2 21759.54 22728.58 309.47 o 4 1 2 3239.20 3212.24 51.12 o 5 1 2 2827.59 2811.18 46.27 o 6 1 2 23597.71 23886.03 644.19 o 7 1 2 446.84 630.17 186.99 o 8 1 2 3763.45 3848.91 90.71 o 9 1 2 475.01 439.66 26.87 o 10 1 2 19029.41 18880.26 399.81 o 11 1 2 874.14 874.88 59.51 o -11 2 2 854.19 916.09 50.93 o -10 2 2 640.84 663.47 49.19 o -9 2 2 4221.20 4120.44 53.77 o -8 2 2 3588.82 3589.51 63.54 o -7 2 2 5199.26 5228.58 173.34 o -6 2 2 79.23 78.24 15.42 o -5 2 2 16310.86 16547.99 154.97 o -4 2 2 6172.12 6504.83 64.82 o -3 2 2 8229.45 8873.96 167.06 o -2 2 2 31886.17 32950.56 790.47 o -1 2 2 1687.22 1832.92 23.12 o 0 2 2 385.99 459.78 21.19 o 1 2 2 8804.00 8519.71 160.91 o 2 2 2 2877.22 2945.25 89.48 o 3 2 2 893.61 1062.49 30.41 o 4 2 2 11.67 21.13 17.13 o 5 2 2 9939.39 10346.88 269.72 o 6 2 2 5133.57 5224.94 165.21 o 7 2 2 4477.60 4567.62 162.82 o 8 2 2 13703.11 14063.98 335.20 o 9 2 2 870.63 896.28 36.63 o 10 2 2 224.97 245.08 37.13 o -11 3 2 241.14 277.64 31.99 o -10 3 2 2531.94 2455.93 69.55 o -9 3 2 7644.96 7403.44 250.77 o -8 3 2 32.52 54.24 22.27 o -7 3 2 21511.70 20591.42 886.76 o -6 3 2 202.58 211.40 20.57 o -5 3 2 425.53 417.49 21.73 o -4 3 2 1494.14 1483.69 45.97 o -3 3 2 4401.26 4387.42 98.47 o -2 3 2 1725.72 1800.20 25.34 o -1 3 2 1245.52 1218.26 22.99 o 0 3 2 10076.51 9627.52 114.07 o 1 3 2 1789.50 1759.99 51.85 o 2 3 2 287.79 280.72 13.72 o 3 3 2 41105.34 40043.50 717.47 o 4 3 2 115.41 118.81 24.56 o 5 3 2 1907.49 1963.94 37.94 o 6 3 2 340.79 370.96 28.01 o 7 3 2 1227.06 1239.05 32.67 o 8 3 2 955.09 977.83 39.50 o 9 3 2 989.20 942.25 47.51 o 10 3 2 772.77 818.60 34.32 o -10 4 2 14.25 16.56 29.12 o -9 4 2 4505.15 4004.65 309.65 o -8 4 2 51.52 54.82 32.55 o -7 4 2 4642.69 4718.48 183.48 o -6 4 2 1123.74 1166.02 42.40 o -5 4 2 20940.99 20435.48 618.81 o -4 4 2 279.55 282.90 17.15 o -3 4 2 570.29 595.07 24.60 o -2 4 2 947.38 926.10 13.75 o -1 4 2 1.04 37.11 18.84 o 0 4 2 759.40 751.38 21.76 o 1 4 2 17479.31 17083.38 268.14 o 2 4 2 3553.39 3447.75 86.22 o 3 4 2 2183.70 2245.49 55.82 o 4 4 2 916.76 941.58 37.80 o 5 4 2 21161.00 21220.96 857.58 o 6 4 2 1249.81 1265.96 61.89 o 7 4 2 3363.87 3345.20 141.21 o 8 4 2 740.58 716.80 67.50 o 9 4 2 730.59 811.09 58.34 o -9 5 2 566.94 208.68 217.83 o -8 5 2 2399.68 2250.76 200.49 o -7 5 2 13918.03 13922.99 613.97 o -6 5 2 416.95 417.28 56.59 o -5 5 2 116.30 141.07 23.99 o -4 5 2 338.67 334.92 11.43 o -3 5 2 6604.03 6280.79 167.29 o -2 5 2 1323.77 1246.62 49.89 o -1 5 2 34.02 52.53 15.42 o 0 5 2 163.01 183.37 13.14 o 1 5 2 2358.73 2333.68 70.19 o 2 5 2 2027.44 1929.70 62.06 o 3 5 2 20471.45 20057.57 433.48 o 4 5 2 2068.73 2092.19 43.08 o 5 5 2 10.03 27.98 32.54 o 6 5 2 2293.07 2408.88 121.22 o 7 5 2 2705.34 2745.94 151.21 o 8 5 2 407.64 400.63 47.44 o -7 6 2 40.70 65.09 25.69 o -6 6 2 1320.20 1167.51 49.84 o -5 6 2 6894.68 6527.59 279.59 o -4 6 2 2080.23 1891.30 126.89 o -3 6 2 37.95 46.25 23.98 o -2 6 2 4725.83 4699.49 231.99 o -1 6 2 34.54 42.82 13.13 o 0 6 2 3.12 21.70 17.70 o 1 6 2 4419.32 4307.74 130.64 o 2 6 2 542.08 542.07 39.45 o 3 6 2 810.79 805.66 37.19 o 4 6 2 84.16 93.66 19.99 o 5 6 2 7329.07 7277.80 285.57 o 6 6 2 2150.58 2198.38 114.80 o -3 7 2 1076.74 1108.30 23.47 o -2 7 2 878.96 870.90 34.33 o -1 7 2 125.22 126.79 9.71 o 0 7 2 7607.50 7332.02 332.82 o 1 7 2 75.15 81.66 16.56 o 2 7 2 1009.21 983.92 66.97 o 3 7 2 466.42 536.16 38.30 o -11 0 3 88.55 114.22 34.84 o -9 0 3 2720.00 2893.33 91.57 o -7 0 3 22285.07 22366.46 299.55 o -5 0 3 3076.90 3076.36 47.61 o -3 0 3 8471.83 8647.76 46.40 o -1 0 3 458.56 522.05 9.19 o 1 0 3 107418.81 106021.72 472.96 o 3 0 3 27639.53 26471.97 380.42 o 5 0 3 58744.94 58454.63 1606.81 o 7 0 3 6096.78 5912.14 121.24 o 9 0 3 366.51 308.06 25.15 o 11 0 3 9588.33 9761.61 54.34 o -12 1 3 1007.88 1020.55 22.90 o -11 1 3 46.01 71.38 23.98 o -10 1 3 547.96 532.96 36.03 o -9 1 3 3697.47 3741.51 80.28 o -8 1 3 911.97 959.37 29.78 o -7 1 3 10483.17 10597.67 300.57 o -6 1 3 2547.85 2511.29 52.55 o -5 1 3 32596.64 34573.95 607.73 o -4 1 3 4168.41 4639.00 68.51 o -3 1 3 8.39 19.98 11.42 o -2 1 3 28748.73 30998.35 1094.67 o -1 1 3 13159.80 13685.31 79.66 o 0 1 3 353.26 358.66 29.79 o 1 1 3 22524.52 22846.35 265.76 o 2 1 3 463.40 375.78 20.62 o 3 1 3 87545.08 87050.32 129.68 o 4 1 3 59.48 78.81 15.42 o 5 1 3 33060.41 32799.99 644.98 o 6 1 3 9596.70 9620.26 163.24 o 7 1 3 2828.50 2767.91 50.15 o 8 1 3 1162.12 1178.63 30.37 o 9 1 3 918.41 934.19 42.36 o 10 1 3 2742.45 2796.41 104.08 o 11 1 3 12.53 15.99 25.69 o -11 2 3 5.42 -5.14 19.41 o -10 2 3 7943.69 8237.65 155.21 o -9 2 3 2526.43 2575.59 76.51 o -8 2 3 476.64 480.92 34.88 o -7 2 3 7129.16 7294.96 171.01 o -6 2 3 472.59 478.80 98.96 o -5 2 3 1581.91 1653.38 44.28 o -4 2 3 16817.19 16592.62 284.16 o -3 2 3 3471.95 3445.59 27.96 o -2 2 3 8392.71 8615.34 224.31 o -1 2 3 2546.44 2487.87 58.09 o 0 2 3 22772.21 20826.83 391.59 o 1 2 3 25390.27 24425.64 393.46 o 2 2 3 51.21 67.39 14.28 o 3 2 3 17106.13 17067.75 310.41 o 4 2 3 4279.25 4370.08 130.89 o 5 2 3 8658.58 8819.94 288.63 o 6 2 3 307.34 332.65 23.43 o 7 2 3 2224.70 2265.05 21.85 o 8 2 3 26300.79 27018.96 661.09 o 9 2 3 1.15 3.43 34.26 o 10 2 3 1233.80 1155.22 56.13 o -11 3 3 105.69 89.09 33.12 o -10 3 3 1736.60 1687.46 33.27 o -9 3 3 54.26 64.53 23.98 o -8 3 3 8117.21 7830.15 351.00 o -7 3 3 2318.44 2307.06 81.70 o -6 3 3 1031.25 1007.45 26.36 o -5 3 3 1370.38 1449.98 50.51 o -4 3 3 15224.55 15296.47 364.29 o -3 3 3 803.94 810.31 22.35 o -2 3 3 57787.27 57671.27 741.09 o -1 3 3 217.79 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