#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:52:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180807 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013809.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_2013809_Fobs loop_ _publ_author_name 'Lian, Zhaoxun' 'Huang, Changcang' 'Zhang, Hanhui' 'Huang, Xihe' _publ_section_title ; Dipotassium aquapentafluorovanadate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i9 _journal_page_last i10 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.578 _cell_angle_gamma 90.000 _cell_length_a 9.7328 _cell_length_b 7.9105 _cell_length_c 7.9803 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file iz1034Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.50 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 1353.09 1630.29 5.70 o 4 0 0 15218.22 16306.54 122.68 o 6 0 0 8987.58 9092.74 88.47 o 8 0 0 782.90 746.72 9.93 o 10 0 0 4809.77 4893.43 44.33 o 12 0 0 46.10 46.35 4.23 o 1 1 0 60.65 71.18 2.57 o 3 1 0 9000.58 9170.36 69.34 o 5 1 0 4528.42 4433.08 82.76 o 7 1 0 1796.16 1752.41 14.53 o 9 1 0 138.29 141.25 3.68 o 11 1 0 16.19 19.86 4.78 o 0 2 0 51.54 41.20 7.91 o 2 2 0 11927.05 12029.24 86.63 o 4 2 0 155.48 173.81 3.49 o 6 2 0 12.78 8.09 8.28 o 8 2 0 859.60 862.96 10.30 o 10 2 0 213.69 196.98 6.25 o 12 2 0 907.60 923.66 47.82 o 1 3 0 20051.71 19479.56 177.30 o 3 3 0 2138.88 2182.05 51.13 o 5 3 0 13900.18 13826.72 274.78 o 7 3 0 644.35 630.49 9.01 o 9 3 0 458.22 475.62 12.14 o 11 3 0 1100.38 1132.22 18.76 o 0 4 0 19680.07 19625.78 224.39 o 2 4 0 1284.56 1226.21 22.25 o 4 4 0 1743.30 1806.48 16.74 o 6 4 0 1030.89 1018.01 23.36 o 8 4 0 746.02 710.86 18.39 o 10 4 0 1426.03 1451.70 45.43 o 1 5 0 3467.19 3455.16 28.88 o 3 5 0 5272.13 5033.03 56.10 o 5 5 0 116.23 106.31 4.60 o 7 5 0 1760.08 1808.51 19.50 o 9 5 0 12.93 16.55 3.86 o 0 6 0 4516.20 4296.42 19.68 o 2 6 0 2366.50 2315.76 54.81 o 4 6 0 100.76 102.63 4.78 o 6 6 0 259.93 234.13 8.83 o 8 6 0 781.56 798.22 33.29 o 10 6 0 637.78 676.10 35.13 o 1 7 0 3794.56 3638.72 40.65 o 3 7 0 188.39 186.68 6.62 o 5 7 0 3772.73 3713.57 43.04 o 7 7 0 222.57 214.09 13.79 o 9 7 0 218.66 226.04 30.16 o 0 8 0 138.40 125.80 3.31 o 2 8 0 3354.80 3273.08 32.00 o 4 8 0 186.36 171.78 9.01 o 6 8 0 151.95 148.06 14.35 o 1 9 0 43.10 46.53 4.60 o 3 9 0 1255.75 1210.21 38.44 o 5 9 0 209.33 216.48 12.32 o 0 10 0 2272.69 2237.96 43.41 o 2 10 0 84.91 104.47 11.04 o -11 1 1 496.12 505.42 5.89 o -9 1 1 343.10 365.82 37.34 o -7 1 1 560.51 573.47 17.10 o -5 1 1 13281.03 13626.61 209.67 o -3 1 1 5878.49 6128.47 131.14 o -1 1 1 11562.75 11475.09 61.25 o 1 1 1 9249.03 9915.24 110.72 o 3 1 1 1063.71 1291.32 28.14 o 5 1 1 2059.10 2127.06 15.27 o 7 1 1 1314.13 1288.01 26.85 o 9 1 1 539.31 546.80 10.48 o 11 1 1 1119.02 1105.56 26.67 o -12 2 1 31.72 36.97 6.81 o -10 2 1 99.15 102.44 3.31 o -8 2 1 34.30 39.36 2.76 o -6 2 1 727.80 734.22 11.77 o -4 2 1 1077.94 1019.66 8.46 o -2 2 1 8.57 9.01 2.94 o 0 2 1 1458.23 1566.83 58.12 o 2 2 1 921.50 1029.04 48.37 o 4 2 1 380.03 393.04 2.76 o 6 2 1 280.41 288.02 20.60 o 8 2 1 26.03 30.53 3.86 o 10 2 1 195.25 214.64 5.70 o 12 2 1 104.72 115.50 4.97 o -11 3 1 118.21 120.10 6.07 o -9 3 1 35.54 39.91 6.25 o -7 3 1 199.89 201.21 4.78 o -5 3 1 3155.29 3141.76 53.15 o -3 3 1 1708.23 1670.01 25.01 o -1 3 1 4126.48 4245.29 44.51 o 1 3 1 1779.76 1757.19 38.99 o 3 3 1 50.73 66.95 4.05 o 5 3 1 453.48 452.45 8.46 o 7 3 1 163.91 176.20 6.07 o 9 3 1 186.11 176.20 4.97 o 11 3 1 228.01 218.32 8.83 o -10 4 1 744.57 724.29 9.75 o -8 4 1 308.69 296.48 5.52 o -6 4 1 4015.59 3987.62 42.30 o -4 4 1 11094.75 11276.82 274.60 o -2 4 1 5643.44 5405.84 246.27 o 0 4 1 16072.51 16058.24 240.20 o 2 4 1 2306.40 2404.60 42.12 o 4 4 1 581.76 584.32 11.40 o 6 4 1 3518.01 3386.74 35.68 o 8 4 1 555.85 588.37 8.28 o 10 4 1 897.41 873.63 30.16 o -11 5 1 0.72 3.49 4.78 o -9 5 1 93.68 98.77 10.67 o -7 5 1 22.47 21.52 5.52 o -5 5 1 106.56 105.76 5.15 o -3 5 1 237.28 223.83 5.89 o -1 5 1 16.38 13.06 2.39 o 1 5 1 163.65 176.38 4.41 o 3 5 1 26.02 25.75 5.33 o 5 5 1 43.38 44.33 3.68 o 7 5 1 42.41 43.41 4.78 o 9 5 1 15.33 17.66 5.89 o -10 6 1 152.55 153.94 9.93 o -8 6 1 4.32 4.23 4.23 o -6 6 1 988.03 777.62 238.55 o -4 6 1 1118.84 1069.88 8.46 o -2 6 1 574.02 566.11 11.22 o 0 6 1 1505.16 1478.55 25.57 o 2 6 1 31.62 46.35 18.94 o 4 6 1 11.12 12.32 4.97 o 6 6 1 278.16 283.98 5.89 o 8 6 1 126.49 123.78 4.41 o -9 7 1 95.78 89.94 8.83 o -7 7 1 29.82 33.47 4.23 o -5 7 1 762.29 734.95 18.39 o -3 7 1 390.33 393.78 7.36 o -1 7 1 327.83 276.07 31.45 o 1 7 1 914.95 913.36 12.69 o 3 7 1 0.76 2.57 2.76 o 5 7 1 260.50 243.88 8.09 o 7 7 1 297.48 272.57 18.94 o -6 8 1 350.69 342.83 7.72 o -4 8 1 1283.21 1265.02 11.22 o -2 8 1 487.93 452.82 7.72 o 0 8 1 1008.75 981.22 15.82 o 2 8 1 350.34 327.20 7.36 o 4 8 1 74.00 73.57 5.52 o 6 8 1 444.84 434.42 56.65 o -5 9 1 574.85 567.58 9.56 o -3 9 1 245.19 233.03 10.30 o -1 9 1 715.32 639.31 31.45 o 1 9 1 214.22 192.57 7.91 o 3 9 1 37.79 31.08 4.05 o 5 9 1 197.46 165.90 20.97 o -2 10 1 111.06 111.09 6.99 o 0 10 1 18.37 20.23 5.70 o 2 10 1 2.82 1.47 4.05 o -12 0 2 648.95 599.77 11.22 o -10 0 2 232.09 212.61 8.09 o -8 0 2 8291.11 8052.66 86.44 o -6 0 2 3169.73 3209.63 17.10 o -4 0 2 22833.51 22291.55 50.03 o -2 0 2 10836.22 10905.30 79.82 o 0 0 2 51.34 106.31 1.66 o 2 0 2 33080.22 31826.81 120.65 o 4 0 2 111.66 105.39 2.57 o 6 0 2 11463.97 11441.98 123.60 o 8 0 2 4557.44 4281.52 22.81 o 10 0 2 3.05 5.89 5.52 o 12 0 2 1633.23 1620.72 9.01 o -11 1 2 556.60 570.89 16.00 o -9 1 2 2.44 0.55 3.31 o -7 1 2 535.00 503.39 5.15 o -5 1 2 10066.97 10128.59 107.23 o -3 1 2 8696.28 8787.06 82.95 o -1 1 2 5835.68 5620.29 109.80 o 1 1 2 129.40 153.94 12.32 o 3 1 2 3267.19 3564.78 62.17 o 5 1 2 6484.68 6427.34 106.49 o 7 1 2 1218.33 1178.39 27.77 o 9 1 2 511.36 495.30 9.56 o 11 1 2 15.87 15.45 3.68 o -12 2 2 34.16 41.93 4.60 o -10 2 2 2946.19 2930.06 31.82 o -8 2 2 862.02 880.07 12.87 o -6 2 2 6920.77 6479.03 26.48 o -4 2 2 1774.83 1722.25 16.37 o -2 2 2 8825.95 10145.70 68.24 o 0 2 2 11574.60 11231.76 180.98 o 2 2 2 11359.61 12236.71 34.39 o 4 2 2 2562.45 2271.81 120.10 o 6 2 2 2411.09 2310.80 38.07 o 8 2 2 18.75 20.42 2.57 o 10 2 2 1814.60 1422.64 158.36 o -11 3 2 3.60 3.68 4.97 o -9 3 2 1033.29 1015.43 8.28 o -7 3 2 2850.64 2796.17 22.25 o -5 3 2 328.26 333.45 12.14 o -3 3 2 12378.15 12490.34 116.97 o -1 3 2 2097.69 2128.90 41.38 o 1 3 2 3298.04 3185.16 59.96 o 3 3 2 2682.07 2507.04 29.24 o 5 3 2 8.18 11.95 5.15 o 7 3 2 7691.61 7538.05 87.00 o 9 3 2 4.99 5.89 3.68 o 11 3 2 367.49 352.76 39.18 o -10 4 2 149.95 179.32 12.14 o -8 4 2 2810.68 2698.51 31.08 o -6 4 2 82.17 79.09 5.33 o -4 4 2 1260.80 1226.21 14.16 o -2 4 2 2531.07 2462.90 34.21 o 0 4 2 2753.59 2666.14 61.98 o 2 4 2 6676.15 6444.82 198.64 o 4 4 2 431.33 436.45 8.46 o 6 4 2 648.91 641.52 9.20 o 8 4 2 1008.13 968.17 61.80 o 10 4 2 161.95 175.09 13.06 o -9 5 2 565.39 546.62 20.97 o -7 5 2 56.80 57.57 3.49 o -5 5 2 12230.71 12086.63 132.42 o -3 5 2 989.60 972.58 9.20 o -1 5 2 2860.43 2775.57 29.80 o 1 5 2 1112.30 1095.99 28.14 o 3 5 2 525.16 512.78 20.23 o 5 5 2 7606.92 7239.91 82.40 o 7 5 2 28.54 43.41 14.53 o 9 5 2 1074.33 1090.47 56.10 o -10 6 2 301.41 282.14 25.20 o -8 6 2 768.99 794.91 24.83 o -6 6 2 445.52 424.86 6.25 o -4 6 2 94.46 90.31 5.52 o -2 6 2 295.45 305.13 10.30 o 0 6 2 2444.02 2426.30 18.58 o 2 6 2 2142.65 2096.71 30.90 o 4 6 2 960.11 951.98 27.59 o 6 6 2 81.31 89.75 5.70 o 8 6 2 287.94 309.91 8.64 o -9 7 2 462.03 453.37 13.24 o -7 7 2 1192.47 1209.29 74.49 o -5 7 2 24.80 30.16 4.23 o -3 7 2 3679.23 3578.76 60.51 o -1 7 2 180.63 183.19 8.09 o 1 7 2 700.34 698.17 12.87 o 3 7 2 1027.89 981.78 16.74 o 5 7 2 11.99 10.48 3.31 o 7 7 2 2416.12 2461.43 27.22 o -6 8 2 2152.04 2197.87 23.17 o -4 8 2 987.61 1014.88 12.69 o -2 8 2 0.99 3.49 3.31 o 0 8 2 3886.27 3786.22 76.33 o 2 8 2 115.38 109.07 7.72 o 4 8 2 1436.14 1456.48 74.12 o 6 8 2 757.32 752.98 10.48 o -5 9 2 1259.96 1291.87 17.29 o -3 9 2 327.11 335.47 11.77 o -1 9 2 715.43 699.09 50.58 o 1 9 2 38.77 30.35 5.52 o 3 9 2 46.75 43.41 6.25 o 5 9 2 1170.20 1194.02 15.08 o 0 10 2 191.06 202.13 12.69 o -11 1 3 838.75 826.73 15.27 o -9 1 3 1997.83 1978.08 11.77 o -7 1 3 448.29 460.73 8.46 o -5 1 3 3216.54 3101.66 37.34 o -3 1 3 131.65 101.53 20.78 o -1 1 3 40.51 44.51 7.72 o 1 1 3 12024.17 13032.54 35.68 o 3 1 3 3615.38 3698.49 67.50 o 5 1 3 4394.67 4442.46 70.07 o 7 1 3 2161.36 2170.28 38.62 o 9 1 3 85.47 79.45 4.23 o 11 1 3 228.35 184.11 46.53 o -12 2 3 15.18 16.74 4.60 o -10 2 3 450.68 473.05 9.20 o -8 2 3 80.56 85.34 4.23 o -6 2 3 23.82 20.42 3.49 o -4 2 3 257.37 238.18 4.60 o -2 2 3 1637.19 1855.41 42.49 o 0 2 3 226.16 217.58 5.15 o 2 2 3 980.19 960.26 5.33 o 4 2 3 78.92 76.51 2.57 o 6 2 3 898.16 888.34 9.56 o 8 2 3 23.72 30.53 3.68 o 10 2 3 4.67 3.86 4.41 o -11 3 3 180.58 171.78 7.17 o -9 3 3 622.86 618.35 5.52 o -7 3 3 49.70 53.34 4.05 o -5 3 3 799.54 837.40 25.01 o -3 3 3 50.50 56.83 2.21 o -1 3 3 9.24 12.87 3.68 o 1 3 3 3548.96 3557.05 139.05 o 3 3 3 721.53 769.16 40.10 o 5 3 3 1269.35 1244.79 22.07 o 7 3 3 533.66 492.54 7.54 o 9 3 3 3.21 2.21 3.13 o 11 3 3 74.62 64.00 6.07 o -10 4 3 1521.48 1506.32 49.29 o -8 4 3 1116.84 1154.85 12.69 o -6 4 3 1961.11 2025.17 48.19 o -4 4 3 3362.59 3245.49 26.85 o -2 4 3 596.50 628.65 8.83 o 0 4 3 5853.45 5724.58 122.68 o 2 4 3 7422.29 7345.30 123.04 o 4 4 3 3291.65 3236.29 19.86 o 6 4 3 3174.96 3200.61 48.19 o 8 4 3 603.16 546.43 18.76 o 10 4 3 139.11 138.49 6.62 o -9 5 3 5.21 3.31 4.97 o -7 5 3 76.12 74.30 2.76 o -5 5 3 0.06 0.55 2.94 o -3 5 3 6.07 3.86 2.57 o -1 5 3 153.14 162.22 4.41 o 1 5 3 0.33 4.97 3.31 o 3 5 3 185.10 173.99 7.36 o 5 5 3 106.90 112.38 6.07 o 7 5 3 19.25 14.16 8.09 o 9 5 3 62.50 68.60 5.70 o -8 6 3 197.62 206.18 10.12 o -6 6 3 66.20 63.82 9.56 o -4 6 3 424.46 448.03 7.54 o -2 6 3 355.32 347.80 13.06 o 0 6 3 555.71 554.71 16.19 o 2 6 3 1099.08 1067.12 24.46 o 4 6 3 288.84 129.30 97.48 o 6 6 3 1232.85 1175.08 16.92 o 8 6 3 58.35 73.38 5.33 o -7 7 3 151.80 165.90 5.33 o -5 7 3 260.26 254.18 11.22 o -3 7 3 71.03 75.04 3.86 o -1 7 3 119.65 125.62 6.81 o 1 7 3 424.20 429.46 9.38 o 3 7 3 417.19 396.35 12.32 o 5 7 3 235.72 238.00 4.97 o 7 7 3 192.52 207.28 12.32 o -6 8 3 327.41 343.20 11.95 o -4 8 3 178.87 177.85 5.52 o -2 8 3 266.59 251.97 14.53 o 0 8 3 489.55 457.78 21.15 o 2 8 3 569.67 574.94 21.15 o 4 8 3 668.64 664.14 13.43 o 6 8 3 323.88 341.36 7.54 o -5 9 3 347.12 358.10 6.81 o -3 9 3 89.02 87.73 6.25 o -1 9 3 12.88 7.72 3.49 o 1 9 3 831.00 797.49 61.80 o 3 9 3 150.04 162.77 7.72 o -12 0 4 216.31 244.62 9.20 o -10 0 4 4080.99 4231.68 26.85 o -8 0 4 155.31 151.55 3.49 o -6 0 4 5883.71 5732.12 38.44 o -4 0 4 3841.17 4099.99 53.52 o -2 0 4 3456.19 3615.73 37.15 o 0 0 4 40200.14 40122.43 271.84 o 2 0 4 3297.74 3603.22 15.27 o 4 0 4 9245.81 9943.20 31.45 o 6 0 4 741.00 791.60 7.36 o 8 0 4 160.02 139.60 3.13 o 10 0 4 984.41 905.82 28.69 o -11 1 4 385.91 416.95 11.95 o -9 1 4 618.72 632.51 8.46 o -7 1 4 6.49 12.51 5.89 o -5 1 4 1319.23 1259.32 15.27 o -3 1 4 7793.61 7785.98 151.74 o -1 1 4 4196.24 3976.21 57.20 o 1 1 4 4458.54 4663.53 22.07 o 3 1 4 486.30 536.68 10.48 o 5 1 4 1450.53 1432.75 16.74 o 7 1 4 1805.66 1758.66 24.65 o 9 1 4 671.33 685.48 12.14 o -10 2 4 0.92 3.49 4.60 o -8 2 4 1973.28 1998.13 27.77 o -6 2 4 3047.29 2891.07 13.61 o -4 2 4 3460.84 3323.47 44.51 o -2 2 4 355.95 391.39 5.70 o 0 2 4 6.69 7.72 2.76 o 2 2 4 15914.27 15734.36 111.27 o 4 2 4 1863.95 1744.87 22.25 o 6 2 4 1248.40 1227.31 26.12 o 8 2 4 143.67 149.34 6.99 o 10 2 4 160.20 157.07 7.91 o -11 3 4 1568.29 1652.91 14.35 o -9 3 4 131.63 137.21 3.68 o -7 3 4 14.27 19.86 4.60 o -5 3 4 4643.73 4540.85 59.59 o -3 3 4 585.68 561.15 6.25 o -1 3 4 9545.28 9574.07 318.55 o 1 3 4 3240.36 3227.65 24.28 o 3 3 4 753.01 728.52 4.23 o 5 3 4 2958.23 2999.77 21.89 o 7 3 4 148.14 138.86 9.01 o 9 3 4 818.03 865.17 12.51 o -10 4 4 812.73 823.05 63.45 o -8 4 4 661.14 621.11 23.54 o -6 4 4 2313.57 2324.04 8.83 o -4 4 4 3.75 2.02 3.49 o -2 4 4 126.08 132.98 3.31 o 0 4 4 6214.49 6187.33 216.11 o 2 4 4 626.55 592.97 5.15 o 4 4 4 2985.83 3017.24 34.39 o 6 4 4 3.86 4.97 6.25 o 8 4 4 2.19 0.55 3.31 o -9 5 4 1476.86 1556.90 7.72 o -7 5 4 74.12 79.64 4.78 o -5 5 4 9.82 6.81 3.13 o -3 5 4 7028.47 6884.76 66.21 o -1 5 4 136.23 120.65 4.78 o 1 5 4 8836.46 8897.60 430.93 o 3 5 4 1768.28 1799.68 8.46 o 5 5 4 64.64 58.12 5.70 o 7 5 4 2377.43 2426.12 34.39 o 9 5 4 160.38 173.99 7.17 o -8 6 4 738.45 763.09 12.51 o -6 6 4 705.17 681.80 16.92 o -4 6 4 242.91 240.39 6.81 o -2 6 4 147.87 152.10 6.44 o 0 6 4 1090.25 1050.56 15.82 o 2 6 4 1119.39 811.65 256.57 o 4 6 4 758.62 748.01 8.09 o 6 6 4 110.11 122.12 8.09 o 8 6 4 8.39 10.85 5.70 o -7 7 4 8.28 9.75 6.07 o -5 7 4 1750.61 1770.62 22.07 o -3 7 4 102.86 91.78 5.52 o -1 7 4 3578.84 3467.30 94.54 o 1 7 4 739.37 732.75 25.38 o 3 7 4 259.00 285.63 9.20 o 5 7 4 1258.88 1265.57 27.04 o 7 7 4 97.16 110.54 4.60 o -6 8 4 83.40 98.58 8.28 o -4 8 4 1623.81 1594.61 75.78 o -2 8 4 726.94 724.65 18.76 o 0 8 4 107.82 92.51 12.14 o 2 8 4 3874.19 3940.35 44.33 o 4 8 4 58.48 65.29 6.25 o -3 9 4 1144.47 1144.18 50.39 o -1 9 4 109.68 105.02 15.45 o 1 9 4 667.41 719.69 9.01 o 3 9 4 209.14 212.98 9.20 o -11 1 5 122.81 118.81 6.25 o -9 1 5 849.88 845.12 15.45 o -7 1 5 120.88 119.37 4.05 o -5 1 5 3094.71 3110.12 43.77 o -3 1 5 7339.41 7061.14 58.12 o -1 1 5 2003.42 2055.88 35.13 o 1 1 5 4670.97 4748.69 42.49 o 3 1 5 309.34 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