#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017525.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_2017525_Fobs loop_ _publ_author_name 'Gautier, Romain' 'Colin, Jean-Fran\,cois' 'Le Fur, Eric' _publ_section_title ; Two caesium vanadium hydrogenphosphates with tunnelled structures: Cs~2~V~2~O~3~(PO~4~)(HPO~4~) and Cs~2~[(VO)~3~(HPO~4~)~4~(H~2~O)]·H~2~O ; _journal_coeditor_code SQ3221 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i12 _journal_page_last i15 _journal_volume 66 _journal_year 2010 _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 99.092 _cell_angle_gamma 90.000 _cell_length_a 8.9180 _cell_length_b 16.9480 _cell_length_c 7.2200 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.5919 _[local]_cod_data_source_file sq3221Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.58 _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 2 0 0 33439.89 32474.01 364.16 o 3 0 0 30636.18 32152.49 543.18 o 4 0 0 530.13 993.20 34.09 o 5 0 0 120686.77 120219.48 1907.75 o 6 0 0 558.53 641.15 71.12 o 7 0 0 28725.80 28186.50 364.12 o 8 0 0 30462.00 29316.11 550.68 o 9 0 0 4.91 101.83 34.71 o 10 0 0 2294.04 2246.30 56.04 o 11 0 0 1031.23 1131.49 59.35 o 12 0 0 1590.07 1622.77 132.85 o 2 1 0 2940.70 2786.96 34.00 o 3 1 0 2.22 31.38 8.67 o 4 1 0 10713.10 11011.04 138.77 o 5 1 0 9458.91 9422.68 117.47 o 6 1 0 1571.53 1691.43 38.05 o 7 1 0 4524.09 4523.21 60.17 o 8 1 0 324.34 385.19 23.10 o 9 1 0 6059.46 6006.73 80.09 o 10 1 0 4925.58 5042.28 83.99 o 11 1 0 307.59 281.28 33.38 o 12 1 0 2403.25 2296.13 106.02 o 13 1 0 134.55 101.98 59.73 o 14 1 0 18.56 0.00 86.37 o 2 2 0 13.30 0.00 4.74 o 3 2 0 19141.01 18490.94 129.26 o 4 2 0 7945.67 7760.40 63.46 o 5 2 0 241.73 274.38 10.48 o 6 2 0 15871.48 15700.88 122.23 o 7 2 0 12703.70 12697.91 119.82 o 8 2 0 3861.34 3999.85 56.58 o 9 2 0 205.90 307.04 24.53 o 10 2 0 3.91 90.46 34.07 o 11 2 0 11083.64 11014.05 188.00 o 12 2 0 1820.99 1917.25 96.11 o 13 2 0 1017.96 1259.84 143.59 o 1 3 0 2392.03 2367.37 39.51 o 2 3 0 516.65 564.96 16.57 o 3 3 0 140.33 151.45 16.68 o 4 3 0 2870.75 2799.76 33.98 o 5 3 0 5459.67 5430.74 64.59 o 6 3 0 422.20 445.58 16.95 o 7 3 0 910.16 1000.00 32.62 o 8 3 0 42.45 57.76 18.79 o 9 3 0 4646.67 4723.67 89.09 o 10 3 0 325.74 427.75 60.10 o 11 3 0 2016.31 2063.73 106.85 o 12 3 0 223.98 282.03 63.92 o 13 3 0 1214.04 1021.09 126.87 o 0 4 0 9158.09 9634.30 119.99 o 1 4 0 79045.54 77306.90 857.63 o 2 4 0 848.31 1062.62 23.51 o 3 4 0 1385.81 1289.58 29.85 o 4 4 0 52870.71 52365.03 423.46 o 5 4 0 1579.79 1418.03 32.87 o 6 4 0 35294.18 34830.11 310.49 o 7 4 0 70.26 131.67 21.37 o 8 4 0 27.57 10.25 24.26 o 9 4 0 1822.33 1543.55 78.99 o 10 4 0 15.06 48.61 44.63 o 11 4 0 5427.90 5287.90 142.84 o 12 4 0 1027.27 1012.92 123.82 o 13 4 0 30.92 105.53 100.28 o 14 4 0 1.17 38.06 114.06 o 1 5 0 102.09 87.12 14.76 o 2 5 0 70501.56 67994.98 547.50 o 3 5 0 43633.66 44392.25 348.98 o 4 5 0 107.96 118.37 18.11 o 5 5 0 6070.24 6129.82 83.86 o 6 5 0 23860.08 23187.70 215.46 o 7 5 0 217.89 288.05 32.99 o 8 5 0 2122.36 2113.43 74.06 o 9 5 0 256.08 124.68 44.31 o 10 5 0 645.87 580.25 63.78 o 11 5 0 5983.83 5568.15 147.60 o 12 5 0 1179.30 1437.83 141.64 o 13 5 0 801.43 789.43 126.39 o 14 5 0 2164.81 2097.33 163.47 o 0 6 0 108930.07 103992.05 1688.65 o 1 6 0 6788.13 6976.51 70.52 o 2 6 0 71606.65 74212.65 690.58 o 3 6 0 11261.29 11164.41 108.89 o 4 6 0 6898.79 6969.94 80.33 o 5 6 0 35684.09 36029.45 309.37 o 6 6 0 7490.64 7556.38 149.35 o 7 6 0 13979.28 14027.05 162.54 o 8 6 0 905.92 782.79 47.92 o 9 6 0 4196.31 4277.69 112.72 o 10 6 0 3590.56 3446.51 182.99 o 11 6 0 195.75 232.16 79.66 o 12 6 0 3037.83 3103.62 113.30 o 13 6 0 30.98 2.68 81.37 o 1 7 0 154.80 376.15 15.82 o 2 7 0 10004.94 9826.10 104.27 o 3 7 0 5043.51 5668.92 67.39 o 4 7 0 6572.06 6376.52 76.75 o 5 7 0 13821.81 13551.50 138.84 o 6 7 0 997.28 1083.35 33.24 o 7 7 0 5145.70 4930.72 112.33 o 8 7 0 29.69 110.89 63.80 o 9 7 0 17181.41 17779.42 280.83 o 10 7 0 103.78 112.77 55.00 o 11 7 0 3431.74 3959.49 121.64 o 12 7 0 296.96 265.95 98.57 o 13 7 0 1097.05 820.66 134.68 o 0 8 0 210.54 169.22 16.21 o 1 8 0 4393.05 3954.12 51.03 o 2 8 0 995.47 1045.73 27.75 o 3 8 0 426.74 521.98 21.31 o 4 8 0 4161.57 4091.66 47.57 o 5 8 0 2900.47 2648.89 49.41 o 6 8 0 1081.73 1177.23 47.44 o 7 8 0 945.23 867.59 72.71 o 8 8 0 884.68 935.69 59.73 o 9 8 0 2769.28 2690.10 106.30 o 10 8 0 1221.20 1263.67 96.56 o 11 8 0 56.37 68.35 50.53 o 12 8 0 587.29 376.51 71.14 o 13 8 0 18.30 26.60 82.11 o 1 9 0 6176.84 6165.32 71.71 o 2 9 0 36327.06 36253.03 304.04 o 3 9 0 16370.08 16715.78 157.96 o 4 9 0 12585.32 12483.33 129.37 o 5 9 0 328.48 348.41 23.87 o 6 9 0 2384.02 2333.03 50.40 o 7 9 0 2233.54 2284.05 78.15 o 8 9 0 2299.30 2425.54 117.79 o 9 9 0 4843.40 4805.67 129.60 o 10 9 0 1017.19 890.48 74.85 o 11 9 0 551.20 544.47 71.72 o 12 9 0 0.97 0.00 63.86 o 13 9 0 384.71 354.77 78.92 o 0 10 0 31271.64 31927.35 384.94 o 1 10 0 18924.02 19573.18 178.97 o 2 10 0 1716.30 1638.28 38.10 o 3 10 0 2661.80 2722.14 59.94 o 4 10 0 2488.17 2547.26 37.72 o 5 10 0 2674.51 2610.20 52.04 o 6 10 0 9062.02 9034.39 182.93 o 7 10 0 1624.52 1651.98 69.71 o 8 10 0 11582.21 11383.21 202.98 o 9 10 0 86.16 50.88 52.37 o 10 10 0 11.12 28.78 60.39 o 11 10 0 240.16 419.54 114.43 o 12 10 0 27.94 128.22 69.54 o 13 10 0 1381.64 1437.98 111.90 o 1 11 0 3931.15 3917.59 57.39 o 2 11 0 8665.07 8544.86 96.77 o 3 11 0 13383.34 13812.23 141.34 o 4 11 0 1832.47 1768.92 41.71 o 5 11 0 6216.19 6310.61 71.87 o 6 11 0 4158.37 4090.51 102.04 o 7 11 0 274.68 356.34 43.53 o 8 11 0 6215.47 6154.01 144.55 o 9 11 0 227.41 304.44 43.66 o 10 11 0 2599.47 2663.09 105.08 o 11 11 0 591.84 487.63 75.93 o 12 11 0 1162.41 1319.37 95.58 o 13 11 0 2739.81 2791.17 145.31 o 0 12 0 8649.62 8761.31 140.97 o 1 12 0 117.50 203.61 21.62 o 2 12 0 9834.81 9978.20 111.08 o 3 12 0 28578.20 28448.53 256.58 o 4 12 0 10500.24 10567.23 121.07 o 5 12 0 5775.21 5982.73 123.80 o 6 12 0 1021.69 1006.20 32.45 o 7 12 0 199.46 278.24 43.47 o 8 12 0 4792.55 4777.27 127.73 o 9 12 0 258.17 430.31 60.87 o 10 12 0 1171.79 1210.56 82.88 o 11 12 0 3035.57 3045.34 210.75 o 12 12 0 6.02 42.33 121.75 o 1 13 0 165.88 220.15 19.86 o 2 13 0 11083.19 10944.02 121.61 o 3 13 0 7888.47 7482.43 95.13 o 4 13 0 6136.05 6342.53 104.96 o 5 13 0 874.35 757.77 105.40 o 6 13 0 186.03 262.90 39.80 o 7 13 0 6993.22 7091.54 106.10 o 8 13 0 517.58 553.03 97.41 o 9 13 0 4973.71 5122.75 139.44 o 10 13 0 1141.32 1165.42 87.68 o 11 13 0 128.51 137.32 77.28 o 12 13 0 1788.84 1660.52 167.56 o 0 14 0 14180.00 13950.98 179.41 o 1 14 0 1860.25 1857.60 42.76 o 2 14 0 5.58 40.46 17.89 o 3 14 0 334.37 417.08 39.83 o 4 14 0 3459.79 3663.49 78.76 o 5 14 0 236.33 288.38 41.53 o 6 14 0 1001.82 1119.35 64.88 o 7 14 0 112.40 129.44 53.56 o 8 14 0 3357.69 3315.95 137.37 o 9 14 0 30.27 21.97 56.44 o 10 14 0 226.09 357.96 71.08 o 11 14 0 216.87 275.55 91.25 o 12 14 0 1093.82 968.16 105.04 o 1 15 0 2938.63 3095.60 81.82 o 2 15 0 3478.12 3379.33 88.15 o 3 15 0 6554.04 6517.61 131.70 o 4 15 0 4882.86 5021.92 114.11 o 5 15 0 15.08 21.76 39.65 o 6 15 0 1341.35 1431.61 72.35 o 7 15 0 1694.91 1634.62 78.35 o 8 15 0 1389.90 1282.15 80.20 o 9 15 0 926.19 938.68 77.98 o 10 15 0 293.84 432.40 65.29 o 11 15 0 1315.41 1457.33 107.14 o 0 16 0 7410.76 7389.38 117.78 o 1 16 0 1868.20 1896.97 44.77 o 2 16 0 10048.90 9530.67 191.41 o 3 16 0 2439.76 2341.62 76.82 o 4 16 0 505.34 323.53 64.17 o 5 16 0 1364.63 1396.62 64.78 o 6 16 0 453.42 434.45 52.84 o 7 16 0 5777.12 5622.41 141.09 o 8 16 0 1480.39 1326.67 83.71 o 9 16 0 689.91 765.12 79.75 o 10 16 0 793.96 843.50 107.78 o 11 16 0 618.85 384.40 92.28 o 1 17 0 8601.96 8735.70 139.43 o 2 17 0 133.08 79.05 55.14 o 3 17 0 10786.83 10894.13 192.32 o 4 17 0 2428.23 2322.62 85.90 o 5 17 0 516.82 623.00 74.48 o 6 17 0 1265.44 1155.69 73.62 o 7 17 0 171.76 177.55 56.42 o 8 17 0 5921.71 5837.20 155.35 o 9 17 0 393.20 398.97 112.66 o 10 17 0 394.37 426.46 78.00 o 11 17 0 997.52 712.92 99.46 o 0 18 0 423.19 463.46 67.10 o 1 18 0 5376.93 5188.84 110.14 o 2 18 0 416.32 519.35 46.19 o 3 18 0 4362.03 4254.15 113.37 o 4 18 0 8486.21 8521.01 171.32 o 5 18 0 454.52 401.22 57.64 o 6 18 0 2208.55 2286.48 95.99 o 7 18 0 696.25 627.54 69.09 o 8 18 0 3169.67 3444.56 120.75 o 9 18 0 1226.76 1290.25 88.77 o 10 18 0 154.50 207.39 124.68 o 1 19 0 352.49 393.22 31.19 o 2 19 0 49.99 19.03 84.24 o 3 19 0 481.39 590.57 53.96 o 4 19 0 1243.97 1174.78 69.70 o 5 19 0 327.71 398.46 56.30 o 6 19 0 3819.25 3929.08 122.47 o 7 19 0 1099.27 1013.80 78.14 o 8 19 0 725.63 512.38 100.04 o 9 19 0 313.16 312.60 73.10 o 10 19 0 1406.45 1211.48 109.08 o 0 20 0 2386.86 2456.97 125.90 o 1 20 0 2898.72 2948.94 61.98 o 2 20 0 984.61 952.54 39.93 o 3 20 0 257.37 244.43 42.71 o 4 20 0 1815.68 1808.05 85.16 o 5 20 0 2410.42 2597.97 102.44 o 6 20 0 436.13 348.99 65.50 o 7 20 0 38.36 15.77 46.28 o 8 20 0 144.93 64.75 88.57 o 9 20 0 22.64 43.55 121.14 o 1 21 0 151.13 372.11 55.63 o 2 21 0 686.15 699.28 60.63 o 3 21 0 1833.97 1834.16 88.62 o 4 21 0 170.36 136.78 58.01 o 5 21 0 952.46 733.54 108.09 o 6 21 0 225.70 67.26 61.36 o 7 21 0 1280.83 1207.97 127.42 o 8 21 0 36.72 0.00 80.95 o 9 21 0 8.67 0.00 164.20 o 0 22 0 3221.76 3201.62 149.57 o 1 22 0 651.09 683.48 64.05 o 2 22 0 6217.08 5708.37 143.79 o 3 22 0 4598.14 4532.81 99.24 o 4 22 0 1359.04 1332.42 67.29 o 5 22 0 3331.48 3243.80 115.59 o 6 22 0 903.72 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o 2 3 1 338.59 378.32 11.28 o 3 3 1 81296.17 80963.15 756.16 o 4 3 1 7.24 28.50 7.81 o 5 3 1 7499.14 7362.03 73.91 o 6 3 1 12292.29 12006.39 98.29 o 7 3 1 2201.96 2313.19 32.80 o 8 3 1 15529.67 15625.03 155.77 o 9 3 1 935.24 1021.94 32.77 o 10 3 1 2270.27 2551.73 94.87 o 11 3 1 340.34 421.06 44.98 o 12 3 1 13.36 0.00 65.51 o 13 3 1 933.02 992.67 131.51 o -14 4 1 269.08 334.63 134.93 o -13 4 1 1165.01 1553.35 130.29 o -12 4 1 380.97 252.41 91.13 o -11 4 1 2768.20 2620.46 105.71 o -10 4 1 1545.60 1659.54 80.93 o -9 4 1 1003.45 1061.65 81.37 o -8 4 1 1951.24 1982.07 71.73 o -7 4 1 628.04 732.14 31.17 o -6 4 1 119.84 165.83 17.33 o -5 4 1 3043.75 3238.59 109.91 o -4 4 1 6258.98 6402.14 62.90 o -3 4 1 516.75 557.85 12.01 o -2 4 1 7045.76 7285.81 56.29 o -1 4 1 2879.52 2831.27 29.31 o 0 4 1 46267.10 44836.54 675.97 o 1 4 1 659.09 665.01 11.42 o 2 4 1 33392.66 33798.69 273.33 o 3 4 1 504.97 420.46 16.33 o 4 4 1 2751.57 2529.86 40.69 o 5 4 1 9578.04 9766.54 105.97 o 6 4 1 258.95 258.21 27.47 o 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