#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/44/2204437.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_2204437_Fobs loop_ _publ_author_name 'Honz\'i\N)vanadium(IV) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1617 _journal_page_last m1618 _journal_volume 60 _journal_year 2004 _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 104.968 _cell_angle_gamma 90.000 _cell_length_a 9.6500 _cell_length_b 9.6740 _cell_length_c 13.6410 _exptl_crystal_F_000 604.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bt6535Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.60 _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 4 0 0 1637.90 1619.25 22.71 o 6 0 0 5.57 7.49 2.36 o 8 0 0 61.60 75.75 3.77 o 10 0 0 2897.80 2982.09 85.36 o 12 0 0 49.84 36.65 8.95 o 1 1 0 7974.92 7485.57 71.55 o 2 1 0 11.30 18.28 0.80 o 3 1 0 3111.98 2892.74 28.06 o 4 1 0 99.36 112.80 2.10 o 5 1 0 11405.61 11374.96 109.34 o 6 1 0 112.09 107.83 2.37 o 7 1 0 2882.14 3016.11 58.34 o 8 1 0 356.12 363.00 6.12 o 9 1 0 360.29 339.15 6.78 o 10 1 0 289.55 308.93 17.95 o 11 1 0 7.89 10.37 4.96 o 12 1 0 206.79 200.99 12.34 o 0 2 0 201.80 216.50 3.35 o 1 2 0 582.54 616.51 6.10 o 2 2 0 131.78 127.23 2.25 o 3 2 0 319.39 339.56 4.22 o 4 2 0 1129.50 1090.30 12.04 o 5 2 0 2638.99 2603.18 28.94 o 6 2 0 400.51 438.27 6.09 o 7 2 0 2406.42 2427.70 27.10 o 8 2 0 4.68 8.37 4.95 o 9 2 0 120.48 118.85 8.88 o 10 2 0 20.55 16.07 3.91 o 11 2 0 7.16 6.72 6.57 o 1 3 0 20.23 32.60 2.80 o 2 3 0 17.31 16.93 1.15 o 3 3 0 241.07 238.83 7.73 o 4 3 0 89.69 92.53 2.47 o 5 3 0 2248.07 2252.23 24.73 o 6 3 0 471.97 472.34 6.32 o 7 3 0 0.23 -1.28 1.13 o 8 3 0 922.44 921.55 13.48 o 9 3 0 44.86 49.35 3.30 o 10 3 0 1128.23 1125.21 24.13 o 11 3 0 8.70 7.65 4.56 o 0 4 0 19235.01 18602.26 224.22 o 1 4 0 2742.34 2659.49 22.59 o 2 4 0 2186.99 2035.22 19.39 o 3 4 0 122.87 76.63 3.77 o 4 4 0 478.14 472.97 6.57 o 5 4 0 870.25 826.36 11.36 o 6 4 0 2.03 1.60 1.73 o 7 4 0 139.31 146.17 7.00 o 8 4 0 52.03 45.86 4.22 o 9 4 0 235.99 224.39 9.80 o 10 4 0 1055.39 1123.52 34.91 o 11 4 0 167.44 173.16 23.44 o 1 5 0 564.40 550.34 5.63 o 2 5 0 1087.10 1096.29 11.18 o 3 5 0 2451.68 2346.36 32.62 o 4 5 0 578.00 590.93 8.96 o 5 5 0 5570.44 5686.29 62.28 o 6 5 0 350.59 358.21 7.72 o 7 5 0 2401.53 2447.65 41.78 o 8 5 0 206.09 207.44 8.70 o 9 5 0 302.02 298.50 15.12 o 10 5 0 1.48 0.00 7.59 o 11 5 0 43.14 34.48 16.53 o 0 6 0 3427.23 3206.47 40.16 o 1 6 0 80.26 89.70 1.97 o 2 6 0 763.48 727.93 8.68 o 3 6 0 754.54 755.03 8.43 o 4 6 0 2670.97 2619.31 31.41 o 5 6 0 29.89 32.60 3.26 o 6 6 0 417.94 428.57 15.93 o 7 6 0 461.99 450.26 25.65 o 8 6 0 174.15 113.66 11.12 o 9 6 0 124.02 143.46 12.20 o 10 6 0 36.14 32.25 11.14 o 1 7 0 292.59 252.53 3.80 o 2 7 0 67.03 66.82 7.04 o 3 7 0 32.45 30.31 2.78 o 4 7 0 47.32 83.50 10.83 o 5 7 0 0.17 1.76 3.18 o 6 7 0 134.97 137.67 7.18 o 7 7 0 94.89 101.31 8.64 o 8 7 0 377.36 395.36 33.12 o 9 7 0 170.93 202.03 15.40 o 10 7 0 387.24 414.53 27.53 o 0 8 0 0.32 0.10 2.39 o 1 8 0 2104.39 2042.98 20.67 o 2 8 0 50.48 42.82 2.31 o 3 8 0 2827.42 2846.84 33.54 o 4 8 0 65.20 51.94 5.16 o 5 8 0 881.26 867.61 19.17 o 6 8 0 144.13 150.73 16.13 o 7 8 0 59.14 57.08 8.54 o 8 8 0 110.65 106.28 11.45 o 9 8 0 15.31 -3.31 14.34 o 1 9 0 654.26 658.88 9.28 o 2 9 0 362.07 348.89 8.10 o 3 9 0 280.64 276.25 6.37 o 4 9 0 277.92 261.31 8.19 o 5 9 0 588.72 568.70 23.27 o 6 9 0 245.51 253.60 15.22 o 7 9 0 176.91 198.92 25.39 o 8 9 0 1071.47 1022.62 42.58 o 0 10 0 2248.45 2362.33 41.56 o 1 10 0 477.63 475.95 9.47 o 2 10 0 722.16 754.35 13.43 o 3 10 0 203.61 202.73 6.97 o 4 10 0 1286.34 1387.44 26.85 o 5 10 0 31.99 58.07 6.87 o 6 10 0 320.29 313.23 17.17 o 7 10 0 6.98 28.99 9.92 o 1 11 0 542.43 547.24 23.67 o 2 11 0 4.57 11.86 4.00 o 3 11 0 290.44 283.97 17.01 o 4 11 0 100.64 81.89 8.08 o 5 11 0 222.02 246.69 13.83 o 0 12 0 120.28 104.43 9.98 o 1 12 0 210.42 221.64 10.63 o 2 12 0 73.72 64.02 6.56 o 3 12 0 358.68 357.19 16.70 o -11 0 1 74.02 81.54 10.18 o -9 0 1 485.18 486.30 12.44 o -7 0 1 1075.00 1012.45 16.58 o -5 0 1 23.42 31.09 1.93 o -3 0 1 836.37 843.33 12.63 o -1 0 1 334.29 389.26 6.83 o 1 0 1 12.88 13.14 0.94 o 3 0 1 347.64 426.05 6.27 o 5 0 1 11.74 6.12 1.93 o 7 0 1 411.95 417.14 8.86 o 9 0 1 2.21 5.70 3.30 o 11 0 1 3.87 0.47 8.10 o -12 1 1 801.52 766.41 30.62 o -11 1 1 143.90 120.45 8.68 o -10 1 1 260.91 254.71 9.14 o -9 1 1 611.84 631.89 10.40 o -8 1 1 87.91 89.72 7.80 o -7 1 1 967.95 1002.64 17.85 o -6 1 1 365.47 442.77 6.76 o -5 1 1 1847.08 1834.31 18.25 o -4 1 1 76.72 68.52 3.06 o -3 1 1 699.57 766.43 9.02 o -2 1 1 186.42 187.83 2.71 o -1 1 1 2970.84 2774.13 28.57 o 0 1 1 81.65 105.20 1.39 o 1 1 1 3840.02 3941.17 41.40 o 2 1 1 804.16 792.92 9.03 o 3 1 1 3169.52 2971.72 26.62 o 4 1 1 449.32 446.89 5.18 o 5 1 1 4650.18 4625.35 43.69 o 6 1 1 48.21 53.71 6.74 o 7 1 1 200.95 221.46 9.70 o 8 1 1 1577.96 1603.13 19.55 o 9 1 1 145.43 133.78 6.83 o 10 1 1 517.49 572.10 16.11 o 11 1 1 17.16 13.69 5.17 o -12 2 1 59.25 50.61 8.13 o -11 2 1 46.81 43.39 5.98 o -10 2 1 563.90 530.70 14.65 o -9 2 1 62.84 60.11 4.69 o -8 2 1 1219.23 1251.65 17.27 o -7 2 1 656.74 638.81 8.90 o -6 2 1 81.22 113.83 3.93 o -5 2 1 1049.72 993.69 11.09 o -4 2 1 4132.20 3823.68 36.06 o -3 2 1 384.21 393.61 4.54 o -2 2 1 9290.11 9032.14 81.53 o -1 2 1 0.01 3.09 0.73 o 1 2 1 14992.92 14149.78 147.17 o 2 2 1 3137.02 3432.93 32.38 o 3 2 1 809.97 760.69 8.97 o 4 2 1 429.11 430.66 12.13 o 5 2 1 68.22 69.85 2.90 o 6 2 1 792.74 849.77 13.90 o 7 2 1 115.09 101.97 7.02 o 8 2 1 2893.41 2959.31 34.21 o 9 2 1 34.40 35.90 5.16 o 10 2 1 2188.81 2332.36 44.17 o 11 2 1 116.72 90.94 9.61 o -11 3 1 90.44 83.08 7.73 o -10 3 1 0.63 7.18 4.22 o -9 3 1 436.95 440.68 22.16 o -8 3 1 160.28 164.28 4.73 o -7 3 1 1863.42 1903.28 28.41 o -6 3 1 21.90 26.07 1.43 o -5 3 1 2401.86 2361.35 24.58 o -4 3 1 1633.91 1605.52 14.10 o -3 3 1 237.40 289.17 4.05 o -2 3 1 44.04 46.50 1.15 o -1 3 1 806.88 891.96 8.24 o 0 3 1 45.56 52.05 1.72 o 1 3 1 2585.75 2441.43 21.96 o 2 3 1 731.50 749.73 7.11 o 3 3 1 10519.39 10237.08 100.61 o 4 3 1 0.07 4.96 2.07 o 5 3 1 7286.61 7249.24 133.10 o 6 3 1 477.03 494.77 7.16 o 7 3 1 843.54 827.72 11.00 o 8 3 1 172.60 173.04 4.64 o 9 3 1 7.86 6.13 3.24 o 10 3 1 152.83 159.76 7.62 o 11 3 1 62.76 71.56 24.28 o -11 4 1 204.26 184.88 18.40 o -10 4 1 33.43 19.06 6.70 o -9 4 1 639.92 619.95 22.28 o -8 4 1 103.05 90.48 6.95 o -7 4 1 1844.28 1887.67 30.31 o -6 4 1 1042.14 1033.62 14.70 o -5 4 1 232.50 237.61 4.65 o -4 4 1 2367.90 2342.92 27.30 o -3 4 1 492.40 506.60 5.51 o -2 4 1 1022.14 922.55 8.83 o -1 4 1 1143.18 1186.53 11.06 o 0 4 1 3424.67 3314.33 29.11 o 1 4 1 169.46 163.40 2.52 o 2 4 1 1568.60 1550.65 15.07 o 3 4 1 38.34 38.13 1.34 o 4 4 1 501.95 515.45 7.40 o 5 4 1 1077.62 1066.51 13.29 o 6 4 1 79.21 68.42 2.76 o 7 4 1 304.25 309.69 11.38 o 8 4 1 2.67 8.83 3.96 o 9 4 1 57.09 54.41 6.09 o 10 4 1 342.42 361.03 18.81 o 11 4 1 1.01 5.23 9.54 o -11 5 1 102.93 78.02 11.78 o -10 5 1 357.33 361.33 18.59 o -9 5 1 76.73 59.61 10.18 o -8 5 1 284.76 279.80 9.11 o -7 5 1 32.11 33.00 3.44 o -6 5 1 480.87 491.00 11.97 o -5 5 1 73.48 63.11 4.00 o -4 5 1 3.52 15.88 2.02 o -3 5 1 1.97 11.08 1.20 o -2 5 1 326.27 285.12 3.33 o -1 5 1 7.70 16.73 1.21 o 0 5 1 2526.25 2511.13 21.94 o 1 5 1 20.19 25.88 1.09 o 2 5 1 694.85 765.37 10.22 o 3 5 1 91.78 90.14 1.86 o 4 5 1 155.41 149.73 4.00 o 5 5 1 8.45 9.89 1.67 o 6 5 1 517.01 500.44 10.57 o 7 5 1 177.99 166.78 5.85 o 8 5 1 425.56 437.60 13.52 o 9 5 1 0.47 10.65 7.03 o 10 5 1 98.99 107.04 12.97 o -10 6 1 130.70 120.49 13.25 o -9 6 1 55.71 34.53 12.91 o -8 6 1 2.89 4.90 6.02 o -7 6 1 1344.05 1311.36 28.33 o -6 6 1 4.53 6.34 3.33 o -5 6 1 3050.27 3006.89 45.35 o -4 6 1 484.21 477.22 8.04 o -3 6 1 1520.28 1443.52 14.01 o -2 6 1 3928.64 3883.09 32.45 o -1 6 1 192.56 214.23 3.52 o 0 6 1 3255.14 3295.47 27.53 o 1 6 1 3453.29 3298.19 28.74 o 2 6 1 60.80 61.24 1.92 o 3 6 1 42.51 31.40 2.10 o 4 6 1 31.44 35.59 3.77 o 5 6 1 127.29 148.91 7.87 o 6 6 1 61.98 64.46 3.96 o 7 6 1 465.78 437.01 21.58 o 8 6 1 431.87 458.29 18.39 o 9 6 1 5.89 26.67 9.36 o 10 6 1 146.32 176.83 44.59 o -10 7 1 379.48 378.97 21.24 o -9 7 1 317.07 343.16 17.99 o -8 7 1 243.11 210.21 19.08 o -7 7 1 819.18 835.06 35.80 o -6 7 1 152.18 168.99 22.45 o -5 7 1 623.63 645.38 13.63 o -4 7 1 540.88 585.67 25.41 o -3 7 1 40.41 41.01 1.96 o -2 7 1 27.40 31.79 2.33 o -1 7 1 119.90 118.69 2.61 o 0 7 1 1709.15 1762.63 17.08 o 1 7 1 933.10 948.53 9.61 o 2 7 1 1117.24 1084.11 12.12 o 3 7 1 1559.66 1556.15 18.17 o 4 7 1 0.08 9.60 2.97 o 5 7 1 2135.66 2143.12 34.80 o 6 7 1 603.34 598.54 14.51 o 7 7 1 493.38 539.34 20.14 o 8 7 1 427.67 473.65 19.96 o 9 7 1 7.49 20.90 8.77 o -9 8 1 112.69 122.62 12.34 o -8 8 1 9.55 4.53 7.90 o -7 8 1 2.85 5.46 17.24 o -6 8 1 735.14 784.82 23.61 o -5 8 1 53.60 57.38 7.82 o -4 8 1 611.34 635.95 11.21 o -3 8 1 196.40 202.31 4.58 o -2 8 1 120.43 118.93 3.30 o -1 8 1 46.45 35.22 1.92 o 0 8 1 1665.99 1704.41 16.80 o 1 8 1 326.34 333.00 7.11 o 2 8 1 156.22 173.92 7.16 o 3 8 1 34.28 33.32 2.03 o 4 8 1 871.06 882.25 17.32 o 5 8 1 209.78 207.24 10.03 o 6 8 1 134.92 147.26 8.09 o 7 8 1 131.56 102.57 10.08 o 8 8 1 94.38 117.32 12.20 o 9 8 1 0.16 -2.44 11.35 o -8 9 1 114.57 79.94 13.61 o -7 9 1 14.96 5.31 13.24 o -6 9 1 29.23 14.53 19.97 o -5 9 1 38.45 21.00 9.89 o -4 9 1 26.68 26.92 3.98 o -3 9 1 66.26 69.47 6.57 o -2 9 1 4.52 7.02 3.09 o -1 9 1 807.24 829.20 16.94 o 0 9 1 115.41 117.21 3.54 o 1 9 1 378.96 400.99 6.44 o 2 9 1 1.35 4.15 2.29 o 3 9 1 17.21 14.33 2.45 o 4 9 1 31.93 29.70 4.31 o 5 9 1 375.30 375.93 13.12 o 6 9 1 31.67 30.67 6.81 o 7 9 1 845.83 796.93 32.85 o 8 9 1 160.22 113.87 14.84 o -7 10 1 132.12 136.36 14.95 o -6 10 1 29.86 20.71 10.36 o -5 10 1 585.58 604.75 25.37 o -4 10 1 129.57 157.69 11.40 o -3 10 1 412.63 423.77 10.30 o -2 10 1 99.11 98.57 4.37 o -1 10 1 0.06 3.96 4.24 o 0 10 1 97.42 96.18 9.61 o 1 10 1 433.96 449.68 9.03 o 2 10 1 8.00 10.48 2.82 o 3 10 1 0.65 2.73 3.07 o 4 10 1 19.35 18.65 6.10 o 5 10 1 169.81 154.72 15.15 o 6 10 1 10.63 19.48 25.84 o 7 10 1 16.42 35.19 10.86 o -5 11 1 29.22 9.24 7.90 o -4 11 1 211.34 213.28 27.11 o -3 11 1 68.60 60.34 4.85 o -2 11 1 26.55 37.23 4.64 o -1 11 1 404.01 416.89 11.79 o 0 11 1 777.52 872.80 19.22 o 1 11 1 93.64 83.95 5.46 o 2 11 1 369.82 378.41 10.96 o 3 11 1 0.86 -1.00 4.11 o 4 11 1 1.92 0.94 6.20 o 5 11 1 57.81 57.85 9.90 o -3 12 1 11.48 0.47 8.10 o -2 12 1 2.03 -6.81 4.54 o -1 12 1 2.90 5.63 5.49 o 0 12 1 103.63 83.71 6.88 o 1 12 1 396.23 411.87 23.13 o 2 12 1 304.24 313.26 32.98 o 3 12 1 25.78 19.51 6.93 o -12 0 2 8.47 5.70 8.10 o -10 0 2 37.27 89.13 10.65 o -8 0 2 792.72 810.87 16.06 o -6 0 2 4595.81 4805.79 72.22 o -4 0 2 20303.90 19964.52 282.13 o 0 0 2 7999.34 7934.35 127.62 o 2 0 2 14942.49 15080.76 197.24 o 4 0 2 1039.45 1019.33 16.63 o 6 0 2 3207.91 3162.52 41.50 o 8 0 2 4846.94 4954.37 82.49 o 10 0 2 418.69 402.21 20.02 o -12 1 2 87.58 82.05 8.04 o -11 1 2 303.89 255.98 19.50 o -10 1 2 58.71 58.84 5.51 o -9 1 2 889.16 864.27 13.54 o -8 1 2 16.86 14.55 2.15 o -7 1 2 707.44 701.90 8.85 o -6 1 2 883.03 860.77 10.33 o -5 1 2 200.74 194.55 3.61 o -4 1 2 2373.22 2299.89 24.26 o -3 1 2 1.86 4.50 1.88 o -2 1 2 776.68 804.88 10.65 o -1 1 2 6442.77 6239.96 72.75 o 0 1 2 253.83 230.71 5.30 o 1 1 2 10074.79 10077.50 103.18 o 2 1 2 440.62 464.04 5.28 o 3 1 2 8975.26 8540.03 79.92 o 4 1 2 5.71 11.31 1.18 o 5 1 2 3082.21 3046.79 28.64 o 6 1 2 421.98 431.45 5.75 o 7 1 2 89.50 91.20 2.77 o 8 1 2 1428.10 1423.23 20.05 o 9 1 2 3.72 9.71 3.75 o 10 1 2 6.41 7.99 7.75 o 11 1 2 88.97 97.86 8.74 o -12 2 2 29.36 32.91 7.04 o -11 2 2 1551.79 1629.76 43.37 o -10 2 2 17.20 22.42 4.30 o -9 2 2 1821.31 1860.55 29.60 o -8 2 2 40.88 39.13 5.58 o -7 2 2 1510.32 1434.92 16.15 o -6 2 2 309.86 339.17 4.78 o -5 2 2 147.40 151.38 4.81 o -4 2 2 42.61 45.17 3.23 o -3 2 2 139.35 152.29 2.94 o -2 2 2 26.70 23.74 1.05 o -1 2 2 48.95 54.59 1.77 o 0 2 2 119.90 124.95 2.05 o 1 2 2 3031.22 3039.55 38.30 o 2 2 2 2003.54 1998.13 21.95 o 3 2 2 6024.72 6102.14 88.16 o 4 2 2 581.97 583.65 13.57 o 5 2 2 691.60 704.74 7.70 o 6 2 2 431.14 445.90 6.13 o 7 2 2 2.91 6.13 1.68 o 8 2 2 340.69 326.77 12.20 o 9 2 2 7.44 12.91 4.45 o 10 2 2 110.25 108.87 6.70 o 11 2 2 256.98 265.67 14.18 o -12 3 2 758.58 641.50 41.16 o -11 3 2 25.06 32.33 23.46 o -10 3 2 213.66 221.39 13.43 o -9 3 2 34.21 43.23 6.52 o -8 3 2 2.00 -2.86 1.91 o -7 3 2 649.73 637.57 9.67 o -6 3 2 482.96 448.75 5.85 o -5 3 2 623.76 619.27 10.27 o -4 3 2 183.04 149.87 2.63 o -3 3 2 286.19 285.01 3.51 o -2 3 2 952.73 895.83 9.19 o -1 3 2 76.31 80.74 1.65 o 0 3 2 2678.89 2538.85 23.20 o 1 3 2 496.58 497.94 5.10 o 2 3 2 1336.95 1498.70 14.81 o 3 3 2 1404.09 1375.89 14.81 o 4 3 2 917.11 949.41 8.96 o 5 3 2 94.82 98.06 1.83 o 6 3 2 1958.90 1981.65 28.97 o 7 3 2 110.88 112.41 4.38 o 8 3 2 1063.44 1164.48 25.86 o 9 3 2 74.01 66.78 9.49 o 10 3 2 153.64 157.66 7.96 o 11 3 2 61.33 88.44 15.97 o -11 4 2 158.04 153.37 14.56 o -10 4 2 1.99 3.60 2.22 o -9 4 2 275.47 270.16 7.54 o -8 4 2 205.99 213.45 5.36 o -7 4 2 3766.00 3752.13 44.14 o -6 4 2 1477.63 1432.85 21.34 o -5 4 2 578.78 514.98 5.88 o -4 4 2 4736.84 4665.47 44.17 o -3 4 2 210.50 212.74 3.13 o -2 4 2 6013.23 5739.03 45.29 o -1 4 2 0.82 15.83 1.91 o 0 4 2 834.04 821.90 13.71 o 1 4 2 23.03 20.58 2.80 o 2 4 2 0.82 1.60 0.94 o 3 4 2 1567.94 1583.65 14.51 o 4 4 2 1166.87 1266.85 15.19 o 5 4 2 39.22 28.54 1.68 o 6 4 2 1755.52 1713.66 30.48 o 7 4 2 19.43 31.72 4.37 o 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