#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:08:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181907 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/07/2240744.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240744 _cell_angle_alpha 103.734 _cell_angle_beta 106.193 _cell_angle_gamma 92.480 _cell_length_a 10.1663 _cell_length_b 12.8350 _cell_length_c 13.6150 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7968 _cod_data_source_file vn2093Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KPTV9 POM, K5 [H2PTV9O28].9H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 490.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 21937.09 22083.44 109.81 o 2 0 0 2432.08 2279.47 52.96 o 3 0 0 14842.67 15203.87 143.94 o 4 0 0 18804.92 17994.46 180.09 o 5 0 0 17041.15 16002.39 189.50 o 6 0 0 1896.32 1885.65 78.27 o 7 0 0 14453.95 14457.80 216.84 o 8 0 0 8002.55 8081.10 180.78 o 9 0 0 17242.33 18485.49 294.73 o 10 0 0 80.82 17.34 55.25 o 11 0 0 52.44 112.96 59.55 o 12 0 0 229.80 212.92 74.76 o -12 1 0 2100.59 2412.19 141.38 o -11 1 0 426.31 453.27 74.62 o -10 1 0 14611.83 14372.13 277.67 o -9 1 0 3515.41 3546.19 131.58 o -8 1 0 12682.39 12721.21 220.97 o -7 1 0 14217.79 14198.04 213.01 o -6 1 0 266.21 437.63 49.91 o -5 1 0 407.31 234.74 40.10 o -4 1 0 2397.99 1968.45 69.42 o -3 1 0 209791.48 209146.97 814.21 o -2 1 0 14555.88 15243.76 121.79 o -1 1 0 85354.46 83837.43 337.82 o 0 1 0 18883.57 20366.39 98.91 o 1 1 0 32755.57 35673.77 164.50 o 2 1 0 3517.08 3377.10 63.36 o 3 1 0 8095.98 7910.03 106.98 o 4 1 0 6534.59 6283.46 108.73 o 5 1 0 27494.67 27079.11 251.90 o 6 1 0 17040.22 16497.69 218.17 o 7 1 0 89.01 -13.81 44.82 o 8 1 0 5563.14 5120.77 151.73 o 9 1 0 76.72 92.86 55.25 o 10 1 0 9262.94 9151.90 228.18 o 11 1 0 1352.15 1456.81 115.44 o 12 1 0 5888.25 6435.45 212.74 o -12 2 0 1552.57 1466.39 119.77 o -11 2 0 3588.92 3319.70 149.37 o -10 2 0 6018.48 6248.23 179.91 o -9 2 0 6851.63 7242.92 180.11 o -8 2 0 7885.33 8001.47 176.56 o -7 2 0 3671.88 3422.24 111.70 o -6 2 0 12144.84 13060.95 190.23 o -5 2 0 12956.03 12719.05 169.10 o -4 2 0 14896.87 12609.32 153.37 o -3 2 0 2680.90 2668.46 68.69 o -2 2 0 3819.50 4173.71 74.17 o -1 2 0 1494.16 1592.80 48.69 o 0 2 0 23519.22 24646.46 144.54 o 1 2 0 8154.59 8606.27 86.89 o 2 2 0 22316.53 23129.84 168.60 o 3 2 0 6243.80 6583.80 103.65 o 4 2 0 8720.47 8888.38 132.51 o 5 2 0 12430.85 12365.38 171.90 o 6 2 0 380.84 390.10 48.84 o 7 2 0 4977.35 4746.08 130.96 o 8 2 0 3084.19 3024.10 117.35 o 9 2 0 12305.20 12864.69 249.63 o 10 2 0 2614.76 2483.51 125.35 o 11 2 0 299.25 420.50 76.15 o -12 3 0 5182.98 4959.33 191.12 o -11 3 0 2469.26 2315.78 130.69 o -10 3 0 63.72 78.58 63.39 o -9 3 0 1882.60 1445.61 97.56 o -8 3 0 28017.40 28473.16 335.50 o -7 3 0 44240.45 45055.07 394.27 o -6 3 0 4857.56 4989.81 121.05 o -5 3 0 907.87 911.12 55.06 o -4 3 0 5440.61 5546.66 107.37 o -3 3 0 9943.68 9694.95 128.86 o -2 3 0 9960.64 10060.91 120.56 o -1 3 0 938.37 905.45 50.89 o 0 3 0 182.50 231.50 38.10 o 1 3 0 35765.64 36701.96 214.51 o 2 3 0 14443.48 14659.72 144.26 o 3 3 0 403.57 461.75 43.95 o 4 3 0 11.32 10.59 32.23 o 5 3 0 3552.89 3584.54 100.99 o 6 3 0 19378.91 18852.42 242.85 o 7 3 0 6699.64 6925.30 159.69 o 8 3 0 845.48 838.85 76.83 o 9 3 0 111.49 132.62 56.18 o 10 3 0 79.57 -67.23 50.04 o 11 3 0 1312.42 1255.93 110.82 o -12 4 0 298.66 325.46 77.53 o -11 4 0 4899.13 4042.38 171.67 o -10 4 0 5651.61 5589.13 178.88 o -9 4 0 10809.30 11153.62 230.93 o -8 4 0 11655.83 11847.10 222.36 o -7 4 0 2183.77 2214.68 93.97 o -6 4 0 11.22 124.93 43.43 o -5 4 0 530.95 541.16 49.48 o -4 4 0 1826.56 1880.04 71.24 o -3 4 0 151.89 182.40 39.61 o -2 4 0 9626.60 9884.58 132.93 o -1 4 0 11615.64 11026.19 132.26 o 0 4 0 6289.47 6528.29 101.59 o 1 4 0 32.88 -49.73 33.15 o 2 4 0 4233.09 4696.58 92.23 o 3 4 0 15648.16 15663.72 176.70 o 4 4 0 4488.68 4669.62 106.39 o 5 4 0 614.53 717.75 60.23 o 6 4 0 1880.27 1896.37 88.24 o 7 4 0 1285.84 1365.78 81.20 o 8 4 0 1286.61 1205.45 93.64 o 9 4 0 134.06 150.58 57.10 o 10 4 0 1359.75 1301.46 108.22 o 11 4 0 2333.67 1931.40 126.49 o -11 5 0 6403.14 6251.60 205.99 o -10 5 0 376.93 348.70 64.95 o -9 5 0 383.43 324.45 64.18 o -8 5 0 1405.01 1521.53 87.05 o -7 5 0 1206.03 1223.48 77.81 o -6 5 0 257.24 276.07 47.91 o -5 5 0 907.13 909.20 61.51 o -4 5 0 20368.98 20102.88 223.17 o -3 5 0 8975.85 9098.52 143.95 o -2 5 0 547.54 577.98 52.57 o -1 5 0 55.00 2.30 42.36 o 0 5 0 5992.36 6437.24 113.06 o 1 5 0 990.86 1066.24 54.80 o 2 5 0 364.30 403.41 44.55 o 3 5 0 8536.65 8947.81 142.67 o 4 5 0 3919.09 3840.60 104.15 o 5 5 0 126.73 121.88 44.06 o 6 5 0 452.53 531.72 56.98 o 7 5 0 3025.60 3017.07 119.65 o 8 5 0 3005.70 3127.83 124.99 o 9 5 0 166.99 331.41 63.86 o 10 5 0 4341.75 4763.40 176.03 o 11 5 0 561.29 574.03 87.07 o -11 6 0 2343.03 2290.73 135.74 o -10 6 0 507.24 496.33 74.02 o -9 6 0 295.70 234.44 63.71 o -8 6 0 133.61 134.92 52.34 o -7 6 0 5534.32 5574.46 149.58 o -6 6 0 3964.94 3932.57 120.86 o -5 6 0 851.46 958.17 69.64 o -4 6 0 1329.31 1443.08 74.03 o -3 6 0 233.57 293.90 45.91 o -2 6 0 379.53 424.60 48.70 o -1 6 0 561.74 501.98 51.03 o 0 6 0 14179.13 14891.48 181.94 o 1 6 0 8449.60 9119.08 141.07 o 2 6 0 1111.57 1334.99 63.70 o 3 6 0 278.54 337.37 43.76 o 4 6 0 275.80 391.71 45.76 o 5 6 0 8157.50 7736.83 162.67 o 6 6 0 2224.15 2432.38 103.96 o 7 6 0 1542.42 1466.48 87.52 o 8 6 0 2319.46 2038.77 113.00 o 9 6 0 2145.13 2371.19 125.72 o 10 6 0 69.26 1.84 62.47 o -11 7 0 13.22 -48.50 53.41 o -10 7 0 966.95 1019.33 99.87 o -9 7 0 1397.72 1544.14 102.55 o -8 7 0 5452.02 5684.20 166.11 o -7 7 0 1171.46 1273.33 83.64 o -6 7 0 344.52 413.99 54.51 o -5 7 0 1450.04 1443.35 80.63 o -4 7 0 150.69 281.39 48.66 o -3 7 0 4276.36 4026.46 113.67 o -2 7 0 1012.73 986.59 61.99 o -1 7 0 3006.74 3200.20 98.28 o 0 7 0 11344.03 11647.78 174.27 o 1 7 0 534.44 509.66 48.40 o 2 7 0 1433.15 1582.69 73.89 o 3 7 0 2040.10 1930.26 81.35 o 4 7 0 3398.05 3512.58 110.40 o 5 7 0 8594.59 8238.66 176.01 o 6 7 0 3588.12 3506.18 126.68 o 7 7 0 461.62 550.08 65.73 o 8 7 0 226.05 383.78 63.86 o 9 7 0 308.52 409.30 69.85 o 10 7 0 1522.96 1463.42 121.45 o -11 8 0 3707.60 3385.39 164.60 o -10 8 0 2278.41 2274.21 126.96 o -9 8 0 633.42 654.61 78.64 o -8 8 0 924.07 800.74 82.82 o -7 8 0 56.97 -66.30 51.88 o -6 8 0 385.29 324.94 55.74 o -5 8 0 159.57 169.78 49.58 o -4 8 0 2990.73 3123.84 112.49 o -3 8 0 21768.27 21583.49 271.30 o -2 8 0 5497.89 5544.41 135.76 o -1 8 0 220.12 163.52 45.45 o 0 8 0 548.17 598.27 60.07 o 1 8 0 5219.04 5491.01 129.61 o 2 8 0 13226.03 13493.29 203.62 o 3 8 0 1585.44 1893.71 86.49 o 4 8 0 3419.53 3747.34 121.61 o 5 8 0 421.86 458.71 57.43 o 6 8 0 292.26 173.80 60.80 o 7 8 0 1382.70 1505.69 97.63 o 8 8 0 4295.89 4537.75 168.95 o 9 8 0 2568.88 2911.80 142.08 o -10 9 0 1344.86 1420.76 117.13 o -9 9 0 7.35 -82.64 55.10 o -8 9 0 215.27 100.24 64.32 o -7 9 0 2223.59 2144.04 112.23 o -6 9 0 18517.59 18228.55 293.74 o -5 9 0 5205.37 5399.89 157.21 o -4 9 0 2590.67 2410.95 104.96 o -3 9 0 310.87 521.61 62.03 o -2 9 0 18342.98 18517.28 258.78 o -1 9 0 7415.32 7257.55 165.18 o 0 9 0 189.25 306.12 52.35 o 1 9 0 9035.71 9593.50 181.79 o 2 9 0 5722.80 5997.98 146.75 o 3 9 0 1623.18 1701.05 87.24 o 4 9 0 138.56 180.36 49.27 o 5 9 0 41.02 -64.00 42.67 o 6 9 0 4951.43 4552.17 155.11 o 7 9 0 19786.49 19001.59 325.13 o 8 9 0 3060.53 2834.52 146.79 o 9 9 0 4153.53 3926.88 171.16 o -10 10 0 554.94 478.82 83.69 o -9 10 0 4031.76 4429.51 173.65 o -8 10 0 6176.06 6001.25 191.64 o -7 10 0 11603.98 12066.17 256.36 o -6 10 0 819.71 822.47 84.66 o -5 10 0 2562.94 2486.86 118.00 o -4 10 0 1761.47 1794.17 100.18 o -3 10 0 2933.56 2983.73 118.26 o -2 10 0 3844.08 3718.65 133.12 o -1 10 0 8775.36 8244.40 190.41 o 0 10 0 5463.78 5309.62 148.19 o 1 10 0 446.46 462.73 59.28 o 2 10 0 10978.42 11166.75 211.18 o 3 10 0 5119.60 5189.45 150.31 o 4 10 0 21706.94 21993.71 316.78 o 5 10 0 733.77 773.32 77.73 o 6 10 0 18069.04 18654.22 317.75 o 7 10 0 11714.04 12830.36 275.96 o 8 10 0 1957.89 2068.67 127.05 o -9 11 0 472.39 492.60 81.08 o -8 11 0 2323.70 2389.97 134.20 o -7 11 0 39.19 101.60 68.14 o -6 11 0 10632.83 10550.23 249.96 o -5 11 0 2056.38 1826.43 114.20 o -4 11 0 6427.89 6219.42 181.07 o -3 11 0 5240.05 5271.73 166.10 o -2 11 0 2658.63 2558.88 116.80 o -1 11 0 7936.67 7409.93 199.11 o 0 11 0 2147.18 2302.25 107.93 o 1 11 0 3522.47 3411.98 128.51 o 2 11 0 2359.82 2493.72 112.26 o 3 11 0 41171.41 43390.94 450.98 o 4 11 0 8108.35 8898.00 210.97 o 5 11 0 976.16 1060.25 95.12 o 6 11 0 296.38 241.03 70.31 o 7 11 0 6542.33 6700.11 212.63 o -8 12 0 482.41 410.76 81.08 o -7 12 0 10917.60 10873.40 273.54 o -6 12 0 4247.78 4111.66 167.10 o -5 12 0 5935.51 5774.03 191.78 o -4 12 0 3342.83 3476.50 146.45 o -3 12 0 492.08 592.33 72.79 o -2 12 0 1373.83 1462.14 111.63 o -1 12 0 10444.13 9930.88 234.50 o 0 12 0 36855.84 38180.04 441.38 o 1 12 0 2428.35 2278.77 114.87 o 2 12 0 17529.68 18670.77 303.43 o 3 12 0 1885.50 1927.69 106.77 o 4 12 0 1395.43 1547.06 111.00 o 5 12 0 1216.58 1342.21 107.59 o 6 12 0 2513.94 2797.46 143.45 o -7 13 0 3674.39 3913.78 172.47 o -6 13 0 4274.51 4383.01 177.55 o -5 13 0 5677.88 5627.81 202.77 o -4 13 0 4868.54 5064.02 183.14 o -3 13 0 9332.35 9244.74 235.77 o -2 13 0 3579.15 3521.80 152.03 o -1 13 0 23243.76 23111.94 383.23 o 0 13 0 4311.29 4092.11 161.28 o 1 13 0 129.21 79.51 63.55 o 2 13 0 393.93 453.42 73.70 o 3 13 0 245.88 253.76 64.32 o 4 13 0 199.32 166.25 63.70 o 5 13 0 8211.06 7864.55 229.75 o -6 14 0 18.18 20.10 63.23 o -5 14 0 7099.22 7285.54 232.60 o -4 14 0 11789.57 11464.36 284.51 o -3 14 0 2761.40 2715.25 144.13 o -2 14 0 6588.50 6163.79 208.24 o -1 14 0 449.28 436.40 81.54 o 0 14 0 2346.56 2337.29 131.59 o 1 14 0 1286.60 1385.83 112.98 o 2 14 0 4172.72 4264.98 168.11 o 3 14 0 129.64 138.76 64.01 o 4 14 0 3200.77 3335.45 154.49 o -4 15 0 678.32 657.05 93.69 o -3 15 0 776.30 813.35 98.31 o -2 15 0 6.55 -73.82 59.09 o -1 15 0 4125.05 4110.11 180.12 o 0 15 0 3433.11 3469.14 160.86 o 1 15 0 1486.86 1454.60 125.75 o 2 15 0 746.60 954.30 96.77 o -2 -15 1 1152.40 1093.06 105.73 o -1 -15 1 1158.51 1256.30 109.88 o 0 -15 1 1.19 49.11 61.39 o 1 -15 1 379.41 449.71 83.06 o 2 -15 1 564.42 695.98 93.52 o 3 -15 1 1843.17 1812.99 134.27 o 4 -15 1 3163.92 2989.24 165.74 o 5 -15 1 1343.39 1115.57 119.43 o -4 -14 1 604.07 719.81 86.62 o -3 -14 1 47.93 -94.16 62.77 o -2 -14 1 392.70 497.47 75.85 o -1 -14 1 123.00 -20.57 69.84 o 0 -14 1 1575.23 1784.18 112.71 o 1 -14 1 2867.98 2993.50 143.39 o 2 -14 1 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7481.95 214.58 o 6 -12 1 10218.66 9890.75 255.88 o 7 -12 1 125.33 189.72 73.52 o 8 -12 1 1375.63 1241.26 110.52 o -8 -11 1 508.75 472.19 81.08 o -7 -11 1 2959.32 2862.07 145.54 o -6 -11 1 6167.16 5986.40 190.37 o -5 -11 1 7592.75 6999.36 195.90 o -4 -11 1 13126.42 13313.90 253.20 o -3 -11 1 1027.82 990.85 87.30 o -2 -11 1 2116.16 2409.88 111.15 o -1 -11 1 255.05 309.97 58.65 o 0 -11 1 10035.46 10355.16 210.67 o 1 -11 1 3670.90 3706.54 137.67 o 2 -11 1 2325.50 2300.35 112.43 o 3 -11 1 719.50 832.69 82.81 o 4 -11 1 1173.79 1063.04 90.85 o 5 -11 1 1971.39 2200.33 116.50 o 6 -11 1 544.53 590.21 81.55 o 7 -11 1 21214.23 21146.91 355.66 o 8 -11 1 3321.55 3204.13 157.63 o 9 -11 1 7580.60 7572.93 238.57 o -8 -10 1 8031.44 7650.85 234.39 o -7 -10 1 25398.35 25038.68 387.22 o -6 -10 1 1223.03 1118.73 92.84 o -5 -10 1 112.49 131.70 57.25 o -4 -10 1 731.54 723.61 75.89 o -3 -10 1 18037.55 18717.17 273.54 o -2 -10 1 2771.17 2865.59 109.44 o -1 -10 1 7087.26 7451.85 167.52 o 0 -10 1 8570.32 8655.67 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202.44 69.68 o -9 -8 1 39.56 101.29 62.46 o -8 -8 1 63.95 21.49 52.03 o -7 -8 1 9714.99 9936.45 222.20 o -6 -8 1 1114.62 1020.54 83.47 o -5 -8 1 7021.76 7007.08 166.49 o -4 -8 1 30096.30 31794.47 332.73 o -3 -8 1 4673.59 4886.06 125.83 o -2 -8 1 18774.92 18982.78 234.13 o -1 -8 1 8180.14 8332.59 152.25 o 0 -8 1 25906.71 27017.34 275.39 o 1 -8 1 6665.96 6647.74 145.31 o 2 -8 1 35263.89 36014.77 344.56 o 3 -8 1 9900.90 9737.56 182.50 o 4 -8 1 253.89 339.32 54.81 o 5 -8 1 522.07 488.92 60.52 o 6 -8 1 1588.77 1681.92 94.93 o 7 -8 1 314.08 369.57 64.79 o 8 -8 1 6679.17 6598.21 187.23 o 9 -8 1 3877.08 3538.62 150.68 o 10 -8 1 363.10 421.91 77.38 o 11 -8 1 4116.33 4525.80 186.87 o -10 -7 1 3232.79 2951.86 152.35 o -9 -7 1 692.26 751.72 82.02 o -8 -7 1 3392.11 3694.16 141.67 o -7 -7 1 8706.13 8496.39 199.04 o -6 -7 1 11627.51 11197.94 211.84 o -5 -7 1 6091.30 6122.15 148.69 o -4 -7 1 2222.38 2132.71 89.99 o -3 -7 1 155.13 189.90 42.68 o -2 -7 1 10806.85 11430.53 171.16 o -1 -7 1 49151.51 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