#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203372.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_2203372_Fobs loop_ _publ_author_name 'Dro\&s, Thomas' 'Glaum, Robert' _publ_section_title ; The langbeinite-type barium vanadium(III) orthophosphate, Ba~3~V~4~(PO~4~)~6~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i58 _journal_page_last i60 _journal_volume 60 _journal_year 2004 _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8825 _cell_length_b 9.8825 _cell_length_c 9.8825 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.7114 _[local]_cod_data_source_file br6140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ba3 V4 (PO4)6 in P 21 3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.65 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 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 1 1 1991.03 2088.59 24.23 o 0 1 1 169.85 224.16 2.69 o 1 1 1 2490.55 2692.84 34.56 o 0 0 2 12.97 33.26 4.44 o 1 0 2 88.49 125.38 1.78 o -1 1 2 3821.89 3773.61 28.26 o 0 1 2 176.03 167.98 2.47 o 1 1 2 4698.71 4786.60 33.61 o -2 2 2 2474.58 2666.47 37.60 o -1 2 2 1590.54 1538.41 11.75 o 0 2 2 8843.63 9014.08 95.31 o 1 2 2 2009.79 2000.40 13.70 o 2 2 2 2746.11 2980.39 43.26 o 2 0 3 1768.18 1785.98 14.61 o -1 1 3 15530.33 16024.37 216.77 o 1 1 3 15652.05 15988.66 220.94 o -2 2 3 5072.15 4844.34 41.63 o -1 2 3 15671.28 15360.49 241.54 o 0 2 3 28442.29 29202.13 1329.99 o 1 2 3 15033.04 14446.35 176.18 o 2 2 3 4956.83 4765.28 46.37 o -3 3 3 2853.68 3044.55 44.33 o -2 3 3 10073.44 10707.78 112.85 o -1 3 3 9189.37 9977.49 104.63 o 0 3 3 264.16 257.20 3.44 o 1 3 3 9277.74 10111.10 107.82 o 2 3 3 9739.12 10364.86 116.53 o 3 3 3 2427.77 2599.78 43.90 o 0 0 4 1303.69 1659.31 17.85 o 1 0 4 16769.18 17801.22 188.14 o 2 0 4 5886.99 5771.77 50.29 o 3 0 4 2105.51 2084.47 14.66 o -3 1 4 13699.47 13558.70 152.48 o -2 1 4 6759.58 6803.49 76.78 o -1 1 4 61.78 112.47 2.08 o 0 1 4 8229.48 8441.20 83.75 o 1 1 4 104.02 158.69 1.68 o 2 1 4 7463.87 7690.35 76.66 o 3 1 4 13272.18 13267.53 157.82 o -3 2 4 14467.46 14584.43 169.38 o -1 2 4 182.74 96.65 1.83 o 0 2 4 2498.75 2967.45 25.46 o 1 2 4 248.55 158.31 2.39 o 2 2 4 26647.40 24960.60 906.01 o 3 2 4 16017.25 16263.27 203.99 o -3 3 4 1601.33 1623.45 13.80 o -2 3 4 674.54 649.99 6.73 o -1 3 4 22043.69 21704.08 294.75 o 0 3 4 4205.43 4213.60 31.57 o 1 3 4 22083.27 21567.37 358.25 o 2 3 4 572.52 555.40 5.80 o 3 3 4 1487.38 1525.30 14.64 o -3 4 4 3363.17 3301.15 26.55 o -2 4 4 2132.00 2217.74 17.31 o -1 4 4 14548.19 14684.74 137.89 o 0 4 4 3701.03 3692.26 27.41 o 1 4 4 13949.66 13659.92 127.47 o 2 4 4 1995.67 2076.26 19.41 o 3 4 4 3184.36 3159.81 29.26 o 1 0 5 7623.30 7331.90 71.58 o 2 0 5 1119.48 1050.74 8.68 o 3 0 5 12.93 22.33 2.34 o 4 0 5 9954.68 9943.37 84.15 o -4 1 5 7732.18 7365.23 79.20 o -3 1 5 3230.91 3047.72 27.62 o -2 1 5 1394.83 1349.52 11.74 o -1 1 5 1150.04 1201.13 8.76 o 0 1 5 7941.50 7658.88 61.17 o 1 1 5 1155.78 1227.39 9.13 o 2 1 5 1388.66 1329.89 11.07 o 3 1 5 3319.56 3129.04 31.03 o 4 1 5 7256.29 6818.99 59.25 o -4 2 5 5438.90 5314.74 47.04 o -3 2 5 18383.47 18470.75 271.13 o -2 2 5 373.87 322.71 3.41 o -1 2 5 2486.72 2483.49 22.29 o 0 2 5 1990.71 2322.36 20.82 o 1 2 5 1940.21 1871.76 15.17 o 2 2 5 674.78 609.43 6.66 o 3 2 5 19163.91 19030.92 320.99 o 4 2 5 5713.61 5586.35 47.27 o -4 3 5 4012.39 4143.55 32.60 o -3 3 5 6319.30 6413.40 51.01 o -2 3 5 20807.66 20853.12 303.81 o -1 3 5 238.10 241.73 2.46 o 0 3 5 6083.93 5824.06 46.90 o 1 3 5 272.76 270.04 3.11 o 2 3 5 20947.30 20528.18 272.69 o 3 3 5 5953.60 5926.76 65.27 o 4 3 5 3924.14 4049.94 42.05 o -4 4 5 2006.99 1969.30 17.89 o -3 4 5 2386.72 2312.59 23.63 o -2 4 5 5363.70 5223.74 42.40 o -1 4 5 20060.56 20111.14 224.94 o 0 4 5 10389.34 10590.86 92.54 o 1 4 5 19568.01 18869.71 195.51 o 2 4 5 5743.92 5664.42 48.39 o 3 4 5 2375.64 2308.39 18.48 o 4 4 5 1898.48 1889.11 14.57 o -5 5 5 19733.99 20417.23 441.83 o -4 5 5 3239.90 3245.50 25.50 o -3 5 5 4037.21 3935.66 32.80 o -2 5 5 4279.15 4116.77 35.33 o -1 5 5 291.11 287.62 3.19 o 0 5 5 6128.16 6228.47 42.39 o 1 5 5 277.83 274.90 3.26 o 2 5 5 4207.55 4049.01 38.57 o 3 5 5 4491.77 4395.74 42.89 o 4 5 5 3592.88 3619.40 29.71 o 5 5 5 21006.09 22432.17 707.70 o 0 0 6 10345.67 10650.69 148.05 o 1 0 6 15788.36 16142.15 179.70 o 2 0 6 8913.86 8644.20 87.80 o 3 0 6 16523.25 16965.47 170.60 o 4 0 6 2642.38 2667.31 24.49 o 5 0 6 768.62 742.12 5.59 o -5 1 6 4693.67 4754.56 38.91 o -4 1 6 814.68 822.39 7.09 o -3 1 6 21658.17 21611.69 320.78 o -2 1 6 620.82 680.06 6.16 o -1 1 6 16213.13 16283.15 168.39 o 0 1 6 18755.83 18405.32 186.58 o 1 1 6 16198.65 16328.59 159.26 o 2 1 6 679.36 727.89 5.42 o 3 1 6 20434.17 20032.49 169.64 o 4 1 6 727.89 729.62 6.87 o 5 1 6 4446.14 4489.95 36.80 o -5 2 6 1802.97 1847.69 15.61 o -4 2 6 5635.05 5575.12 47.60 o -3 2 6 1726.60 1755.16 13.72 o -2 2 6 4602.55 4636.77 42.63 o -1 2 6 15883.02 16133.20 158.06 o 0 2 6 11122.65 10366.98 93.60 o 1 2 6 15793.97 15994.96 151.13 o 2 2 6 4933.44 4963.52 47.67 o 3 2 6 1720.46 1744.49 17.47 o 4 2 6 6391.22 6395.72 57.39 o 5 2 6 1700.45 1761.78 18.14 o -5 3 6 7375.90 7220.05 63.10 o -4 3 6 4833.90 4807.28 39.49 o -3 3 6 3284.94 3389.48 25.63 o -2 3 6 6335.27 6272.01 43.89 o -1 3 6 896.58 829.42 6.61 o 0 3 6 15378.67 15774.81 143.83 o 1 3 6 812.02 732.58 6.68 o 2 3 6 6590.29 6488.24 62.56 o 3 3 6 3101.31 3160.50 32.26 o 4 3 6 4316.03 4290.94 41.93 o 5 3 6 8132.51 7980.07 65.47 o -5 4 6 2557.51 2580.44 23.17 o -4 4 6 478.31 377.95 4.62 o -3 4 6 324.71 349.73 3.41 o -2 4 6 6802.14 6795.90 47.34 o -1 4 6 914.86 899.06 7.57 o 0 4 6 1110.41 1194.92 9.08 o 1 4 6 639.84 619.14 4.25 o 2 4 6 6872.12 6768.94 59.87 o 3 4 6 457.29 499.19 4.29 o 4 4 6 455.07 353.17 3.44 o 5 4 6 2433.39 2467.29 21.94 o -5 5 6 2371.27 2210.36 25.66 o -4 5 6 1681.24 1559.56 14.59 o -3 5 6 1723.88 1764.90 16.88 o -2 5 6 5114.44 5236.74 44.32 o -1 5 6 11194.79 11080.95 95.71 o 0 5 6 618.88 687.06 7.05 o 1 5 6 11378.87 11362.22 95.20 o 2 5 6 6137.79 6308.77 55.37 o 3 5 6 1622.24 1663.94 12.14 o 4 5 6 1392.20 1291.34 12.10 o 5 5 6 2534.49 2379.95 20.37 o -6 6 6 7656.52 8185.94 134.10 o -5 6 6 1098.22 1109.88 11.43 o -4 6 6 8490.56 8492.20 86.64 o -3 6 6 1045.75 1079.34 10.60 o -2 6 6 1300.69 1250.47 12.36 o -1 6 6 1905.48 1908.70 15.47 o 0 6 6 10074.29 10023.92 74.25 o 1 6 6 1742.68 1755.65 12.04 o 2 6 6 1219.32 1187.70 9.36 o 3 6 6 1121.32 1135.66 10.24 o 4 6 6 8083.81 8044.52 72.95 o 5 6 6 1256.59 1274.80 12.39 o 6 6 6 7481.36 8035.45 124.44 o 1 0 7 872.35 808.27 6.48 o 2 0 7 4847.21 4864.55 51.58 o 3 0 7 319.09 268.16 3.91 o 4 0 7 2414.48 2464.16 22.71 o 5 0 7 3624.03 3486.48 28.75 o 6 0 7 7608.48 7622.58 55.92 o -6 1 7 489.91 514.03 6.80 o -5 1 7 573.75 535.05 5.17 o -4 1 7 3344.52 3276.97 28.25 o -3 1 7 13648.87 13990.95 134.57 o -2 1 7 12970.48 12930.05 123.80 o -1 1 7 815.12 780.33 6.96 o 0 1 7 724.65 618.23 5.50 o 1 1 7 821.45 764.30 6.27 o 2 1 7 12541.91 12313.00 126.29 o 3 1 7 14394.79 14752.41 130.59 o 4 1 7 2879.93 2828.51 23.31 o 5 1 7 394.86 361.84 3.14 o 6 1 7 529.01 552.22 4.89 o -6 2 7 2332.70 2226.61 20.98 o -5 2 7 8959.67 8977.90 76.23 o -4 2 7 18294.59 18605.60 239.34 o -3 2 7 2489.31 2411.00 23.09 o -2 2 7 2132.20 2034.10 16.52 o -1 2 7 1447.88 1510.09 12.46 o 0 2 7 5867.01 5813.42 43.30 o 1 2 7 1700.93 1757.80 15.78 o 2 2 7 1886.66 1768.64 16.23 o 3 2 7 2614.33 2505.31 23.14 o 4 2 7 17703.30 17895.52 177.79 o 5 2 7 8926.67 8958.62 68.88 o 6 2 7 2123.37 2016.85 15.24 o -6 3 7 5983.96 5965.57 55.43 o -5 3 7 2587.36 2470.93 20.67 o -4 3 7 686.36 664.46 6.03 o -3 3 7 5422.21 5309.65 37.87 o -2 3 7 277.56 244.60 2.39 o -1 3 7 2580.13 2493.29 20.47 o 0 3 7 26814.54 24294.92 423.44 o 1 3 7 2318.02 2236.57 17.69 o 2 3 7 368.29 313.27 5.35 o 3 3 7 5068.96 4894.77 48.89 o 4 3 7 686.79 657.47 4.79 o 5 3 7 2229.96 2093.22 18.88 o 6 3 7 5688.31 5729.24 49.93 o -6 4 7 1693.01 1637.92 16.11 o -5 4 7 3837.33 4021.57 33.78 o -4 4 7 77.41 60.43 2.53 o -3 4 7 19866.48 19951.01 263.12 o -2 4 7 751.23 763.37 6.26 o -1 4 7 103.21 102.39 1.98 o 0 4 7 6276.33 6080.93 46.78 o 1 4 7 113.00 111.30 1.79 o 2 4 7 775.49 786.89 7.20 o 3 4 7 18835.97 18649.50 265.50 o 4 4 7 63.58 53.70 3.01 o 5 4 7 3838.73 3972.59 37.96 o 6 4 7 1748.41 1679.50 16.06 o -6 5 7 6824.73 6558.23 63.21 o -5 5 7 2588.94 2426.42 20.78 o -4 5 7 1050.51 1014.59 10.81 o -3 5 7 1874.11 2003.83 18.82 o -2 5 7 9977.26 9845.00 75.68 o -1 5 7 2542.17 2505.20 18.76 o 0 5 7 427.40 491.27 5.20 o 1 5 7 2378.17 2303.70 21.65 o 2 5 7 9853.54 9658.86 84.94 o 3 5 7 1927.08 2096.10 16.49 o 4 5 7 932.20 890.61 7.25 o 5 5 7 2493.44 2312.22 19.29 o 6 5 7 6555.74 6331.81 54.52 o -6 6 7 1438.14 1341.38 12.98 o -5 6 7 1164.07 1191.56 11.65 o -4 6 7 2463.10 2583.51 28.60 o -3 6 7 864.53 787.02 9.08 o -2 6 7 1881.86 1812.85 13.94 o -1 6 7 4126.36 4215.97 29.94 o 0 6 7 1658.98 1634.30 15.13 o 1 6 7 4461.27 4613.73 37.30 o 2 6 7 1893.12 1861.96 15.91 o 3 6 7 942.56 843.94 8.51 o 4 6 7 1990.18 2082.15 18.79 o 5 6 7 1000.71 1028.87 9.49 o 6 6 7 1614.76 1521.36 13.42 o -7 7 7 877.96 854.19 20.15 o -6 7 7 342.92 364.47 5.42 o -5 7 7 1156.52 1046.05 10.89 o -4 7 7 117.51 142.00 3.37 o -3 7 7 1296.66 1353.04 12.54 o -2 7 7 254.12 224.40 3.21 o -1 7 7 4902.15 5063.38 38.48 o 0 7 7 1996.93 1897.30 14.16 o 1 7 7 4619.46 4744.09 35.74 o 2 7 7 251.91 228.49 2.94 o 3 7 7 1344.00 1403.19 14.27 o 4 7 7 139.61 177.94 5.82 o 5 7 7 1156.93 1059.93 10.34 o 6 7 7 280.00 297.81 3.65 o 7 7 7 977.65 905.44 19.46 o 0 0 8 9247.42 8592.05 111.66 o 1 0 8 1250.13 1278.17 11.91 o 2 0 8 1856.62 1633.43 16.38 o 3 0 8 49.32 60.65 1.77 o 4 0 8 724.75 702.06 6.16 o 5 0 8 249.43 283.11 3.69 o 6 0 8 4775.77 4627.84 37.85 o 7 0 8 69.67 126.74 4.24 o -7 1 8 6479.15 6282.41 52.46 o -6 1 8 2695.03 2795.77 26.94 o -5 1 8 3389.04 3340.26 30.64 o -4 1 8 6073.19 5945.03 50.56 o -3 1 8 9625.08 9446.70 89.77 o -2 1 8 482.14 478.60 4.51 o -1 1 8 1881.74 1854.75 17.17 o 0 1 8 1367.35 1419.25 14.07 o 1 1 8 2086.55 2031.63 19.15 o 2 1 8 520.69 509.89 5.25 o 3 1 8 10204.11 10025.18 100.02 o 4 1 8 6733.11 6654.13 60.70 o 5 1 8 3359.31 3311.53 24.66 o 6 1 8 2864.03 2991.76 24.01 o 7 1 8 6665.88 6485.90 52.10 o -7 2 8 734.52 827.53 8.46 o -6 2 8 6284.16 6432.36 62.42 o -5 2 8 429.94 397.32 5.40 o -4 2 8 3071.47 3157.77 28.66 o -3 2 8 507.25 470.16 4.59 o -2 2 8 10569.78 10296.59 75.04 o -1 2 8 5199.25 5039.67 40.52 o 0 2 8 8119.70 8168.79 74.37 o 1 2 8 5255.50 5069.02 39.00 o 2 2 8 10304.47 9828.83 88.38 o 3 2 8 458.44 419.15 4.44 o 4 2 8 3511.85 3588.38 32.29 o 5 2 8 429.66 396.30 4.03 o 6 2 8 5973.19 6182.39 50.55 o 7 2 8 879.81 981.07 8.57 o -7 3 8 531.65 533.07 6.56 o -6 3 8 2399.07 2464.21 24.45 o -5 3 8 3211.31 3249.76 26.90 o -4 3 8 166.56 198.21 3.39 o -3 3 8 721.82 746.25 8.69 o -2 3 8 1232.75 1245.18 9.06 o -1 3 8 3546.98 3504.63 24.01 o 0 3 8 244.47 312.76 3.74 o 1 3 8 3771.46 3731.36 30.69 o 2 3 8 1225.37 1185.66 10.92 o 3 3 8 910.15 930.09 7.92 o 4 3 8 145.93 162.82 2.61 o 5 3 8 3387.38 3377.57 29.04 o 6 3 8 2562.81 2657.86 22.33 o 7 3 8 467.74 471.12 6.23 o -7 4 8 1614.03 1591.47 15.22 o -6 4 8 1744.16 1902.54 18.16 o -5 4 8 6056.08 6199.29 58.07 o -4 4 8 770.97 791.04 7.45 o -3 4 8 8866.94 9063.95 72.25 o -2 4 8 4786.29 4932.52 39.13 o -1 4 8 802.14 814.80 7.77 o 0 4 8 196.21 217.44 2.69 o 1 4 8 882.31 896.68 7.20 o 2 4 8 4708.05 4794.16 42.53 o 3 4 8 9379.40 9466.33 80.76 o 4 4 8 752.46 789.29 7.56 o 5 4 8 6623.08 6788.47 52.00 o 6 4 8 1870.98 2036.60 18.91 o 7 4 8 1530.60 1503.44 13.99 o -7 5 8 829.09 956.52 10.11 o -6 5 8 2048.18 2047.37 18.93 o -5 5 8 857.16 958.67 9.16 o -4 5 8 3462.81 3594.86 30.20 o -3 5 8 1763.52 1639.06 14.21 o -2 5 8 5479.36 5396.47 44.18 o -1 5 8 6105.21 6013.90 44.33 o 0 5 8 6483.76 6526.12 47.59 o 1 5 8 5640.89 5505.73 47.46 o 2 5 8 5735.96 5629.13 52.67 o 3 5 8 1691.08 1538.57 13.52 o 4 5 8 3671.15 3795.27 32.95 o 5 5 8 1062.85 1165.99 9.64 o 6 5 8 2122.14 2130.30 18.05 o 7 5 8 702.63 793.15 8.26 o -7 6 8 4035.41 4352.75 47.06 o -6 6 8 2928.25 2502.33 27.40 o -5 6 8 1389.41 1597.88 14.25 o -4 6 8 1883.40 2086.80 19.39 o -3 6 8 661.49 649.57 8.02 o -2 6 8 1499.15 1692.66 16.38 o -1 6 8 287.51 363.55 4.32 o 0 6 8 3091.38 2936.40 24.38 o 1 6 8 220.02 276.94 3.81 o 2 6 8 1640.66 1852.69 16.22 o 3 6 8 621.25 591.76 4.92 o 4 6 8 2057.06 2267.14 21.16 o 5 6 8 1343.27 1541.20 13.94 o 6 6 8 2885.70 2429.56 21.96 o 7 6 8 4092.94 4440.37 44.97 o -7 7 8 356.71 322.52 5.23 o -6 7 8 699.11 780.46 9.12 o -5 7 8 5242.25 5752.43 55.27 o -4 7 8 4231.52 4273.41 39.79 o -3 7 8 5811.47 5790.17 49.24 o -2 7 8 1973.64 1902.72 16.40 o -1 7 8 130.37 143.75 2.30 o 0 7 8 44.04 61.19 3.84 o 1 7 8 156.90 166.24 2.63 o 2 7 8 1828.38 1754.32 14.28 o 3 7 8 6002.82 5937.93 63.63 o 4 7 8 4501.84 4526.39 38.99 o 5 7 8 5429.65 5980.04 54.83 o 6 7 8 691.84 781.27 8.72 o 7 7 8 390.16 363.38 5.59 o -8 8 8 3189.52 3315.74 86.45 o -7 8 8 98.74 72.82 2.56 o -6 8 8 450.73 523.95 7.97 o -5 8 8 327.30 275.62 5.24 o -4 8 8 2728.42 2582.90 29.71 o -3 8 8 1465.97 1365.62 12.65 o -2 8 8 1352.57 1173.17 11.42 o -1 8 8 675.17 685.32 7.59 o 0 8 8 4926.45 5372.87 47.29 o 1 8 8 624.81 613.08 6.51 o 2 8 8 1396.53 1215.92 11.79 o 3 8 8 1507.61 1402.65 14.40 o 4 8 8 2739.84 2588.29 25.60 o 5 8 8 285.11 226.65 3.38 o 6 8 8 576.62 652.64 8.87 o 7 8 8 95.67 75.57 2.91 o 8 8 8 3053.10 3256.23 92.20 o 1 0 9 2121.67 2215.23 19.35 o 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