#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180990 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207004.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_2207004_Fobs loop_ _publ_author_name 'Jing, Bu-Qin' 'Li, Lian-Zhi' 'Wang, Da-Qi' 'Xu, Tao' _publ_section_title ; (2,2'-Bipyridine-\k^2^N,N')oxo(N-vanillylidenetyrosinato-\k^3^O,N,O')vanadium(IV) methanol solvate monohydrate ; _journal_coeditor_code LH6492 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2106 _journal_page_last m2108 _journal_volume 61 _journal_year 2005 _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 128.638 _cell_angle_gamma 90.000 _cell_length_a 11.5740 _cell_length_b 20.2100 _cell_length_c 14.9190 _exptl_crystal_F_000 1220.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file lh6492Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041223b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.35 _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 1 0 0 11659.24 15838.43 374.19 o 2 0 0 2106.66 1639.21 43.19 o 3 0 0 617.25 588.23 54.22 o 4 0 0 87.37 21.99 17.34 o 5 0 0 52.43 100.06 26.77 o 6 0 0 313.00 330.28 64.58 o 7 0 0 343.78 341.18 48.89 o 8 0 0 229.09 196.19 72.64 o 9 0 0 63.19 78.68 38.35 o 10 0 0 200.37 281.34 55.05 o 1 1 0 200.92 201.94 8.42 o 2 1 0 4776.53 5569.89 56.59 o 3 1 0 2.90 37.08 11.70 o 4 1 0 191.99 168.43 22.20 o 5 1 0 1003.20 911.04 32.69 o 6 1 0 0.14 -12.21 16.67 o 7 1 0 86.36 34.35 22.50 o 8 1 0 19.00 -8.10 21.54 o 9 1 0 9.91 -7.37 24.40 o 10 1 0 65.12 16.10 31.69 o 1 2 0 15427.05 14869.16 341.02 o 2 2 0 1117.86 935.41 37.14 o 3 2 0 8764.56 8333.33 119.58 o 4 2 0 777.39 797.53 48.88 o 5 2 0 764.23 820.71 31.56 o 6 2 0 42.13 66.43 20.73 o 7 2 0 108.63 81.68 24.53 o 8 2 0 94.00 87.35 30.59 o 9 2 0 259.63 347.78 55.40 o 10 2 0 156.87 94.89 37.21 o 1 3 0 1892.93 1697.41 29.16 o 2 3 0 27511.41 26163.61 217.95 o 3 3 0 713.42 817.32 28.06 o 4 3 0 4762.65 4540.12 73.98 o 5 3 0 1026.16 1114.43 42.54 o 6 3 0 251.18 211.58 30.12 o 7 3 0 16.79 41.07 26.71 o 8 3 0 12.42 -23.51 23.51 o 9 3 0 288.98 401.28 46.88 o 10 3 0 129.18 126.01 47.00 o 0 4 0 7453.96 9698.96 159.85 o 1 4 0 864.66 1381.53 110.66 o 2 4 0 981.67 1212.05 28.66 o 3 4 0 1170.49 998.47 21.37 o 4 4 0 457.36 483.92 49.42 o 5 4 0 8.06 22.90 17.88 o 6 4 0 652.62 744.21 45.71 o 7 4 0 186.38 160.29 33.19 o 8 4 0 304.13 296.06 51.09 o 9 4 0 67.98 118.04 34.15 o 10 4 0 3.38 -28.80 28.80 o 1 5 0 49.21 -1.61 15.82 o 2 5 0 9853.29 11072.89 94.84 o 3 5 0 3942.32 4345.60 50.43 o 4 5 0 1097.57 1054.12 23.89 o 5 5 0 1105.97 917.77 58.38 o 6 5 0 5437.34 5325.90 183.14 o 7 5 0 2284.73 2350.40 71.58 o 8 5 0 138.23 140.05 33.14 o 9 5 0 394.59 528.01 50.92 o 10 5 0 99.47 104.86 66.69 o 0 6 0 1251.93 1336.68 56.64 o 1 6 0 7559.40 7691.35 107.55 o 2 6 0 3671.26 4096.39 59.27 o 3 6 0 1342.66 1177.98 33.46 o 4 6 0 4315.30 4459.93 80.32 o 5 6 0 287.33 262.96 43.60 o 6 6 0 204.62 255.52 33.92 o 7 6 0 144.42 100.57 31.75 o 8 6 0 257.38 266.14 39.25 o 9 6 0 29.52 -21.46 27.00 o 10 6 0 0.50 -9.39 31.57 o 1 7 0 999.10 893.50 53.19 o 2 7 0 7667.99 8348.30 102.47 o 3 7 0 12912.46 13180.31 117.26 o 4 7 0 929.44 902.29 26.65 o 5 7 0 1095.59 990.30 42.25 o 6 7 0 1741.24 1815.44 60.54 o 7 7 0 502.14 564.85 47.48 o 8 7 0 297.25 300.50 40.43 o 9 7 0 687.66 769.41 70.55 o 10 7 0 138.28 103.96 43.18 o 0 8 0 1801.22 1783.00 72.13 o 1 8 0 13.32 49.45 15.34 o 2 8 0 4350.86 4191.06 83.54 o 3 8 0 5360.44 6036.25 71.99 o 4 8 0 22.07 8.19 13.87 o 5 8 0 88.59 89.00 25.21 o 6 8 0 144.70 108.92 40.03 o 7 8 0 38.28 29.68 27.93 o 8 8 0 182.29 209.68 37.87 o 9 8 0 45.87 38.65 32.44 o 10 8 0 8.26 5.82 34.18 o 1 9 0 1866.77 1986.38 47.21 o 2 9 0 2001.58 2113.99 148.93 o 3 9 0 3876.60 3697.68 61.10 o 4 9 0 29.29 27.24 14.98 o 5 9 0 798.85 799.68 53.68 o 6 9 0 601.71 629.90 47.55 o 7 9 0 887.01 1059.81 106.20 o 8 9 0 1061.51 1168.61 61.94 o 9 9 0 152.34 152.24 40.53 o 0 10 0 1841.49 1296.77 71.41 o 1 10 0 569.40 436.24 30.45 o 2 10 0 853.35 912.55 62.22 o 3 10 0 2047.55 2022.05 43.51 o 4 10 0 382.22 366.94 25.77 o 5 10 0 89.36 71.75 26.51 o 6 10 0 425.09 400.21 42.87 o 7 10 0 23.57 -4.57 27.82 o 8 10 0 155.06 141.29 46.90 o 9 10 0 190.76 159.64 39.85 o 1 11 0 618.06 624.04 40.05 o 2 11 0 1290.81 1189.32 62.89 o 3 11 0 624.05 719.84 33.44 o 4 11 0 86.66 21.82 26.97 o 5 11 0 48.75 39.06 26.09 o 6 11 0 312.01 275.39 40.45 o 7 11 0 1.03 -6.65 27.19 o 8 11 0 78.84 87.05 48.23 o 9 11 0 35.25 34.29 41.12 o 0 12 0 8044.41 8624.12 142.45 o 1 12 0 2279.52 2443.49 69.59 o 2 12 0 827.54 766.25 101.72 o 3 12 0 2909.68 2922.17 67.43 o 4 12 0 197.13 156.67 36.66 o 5 12 0 557.86 604.07 70.39 o 6 12 0 989.88 1062.07 74.08 o 7 12 0 1.36 -25.80 25.80 o 8 12 0 1.31 -20.44 30.69 o 9 12 0 76.02 3.72 45.48 o 1 13 0 244.36 265.69 30.31 o 2 13 0 228.68 126.76 52.52 o 3 13 0 136.89 138.82 23.37 o 4 13 0 202.02 181.52 33.36 o 5 13 0 11.03 -13.63 26.06 o 6 13 0 226.73 146.96 35.45 o 7 13 0 305.68 235.11 42.26 o 8 13 0 52.34 44.63 45.26 o 9 13 0 301.88 329.94 68.80 o 0 14 0 2132.49 1632.85 64.28 o 1 14 0 3730.12 3357.85 93.41 o 2 14 0 2558.77 2488.11 91.16 o 3 14 0 542.32 573.04 35.90 o 4 14 0 118.43 113.10 33.03 o 5 14 0 735.38 673.68 71.98 o 6 14 0 37.45 51.97 31.67 o 7 14 0 174.76 137.73 47.36 o 8 14 0 4.51 -33.63 40.26 o 1 15 0 68.48 38.80 28.47 o 2 15 0 1364.96 1129.98 61.06 o 3 15 0 259.79 271.07 29.91 o 4 15 0 284.02 278.03 38.74 o 5 15 0 460.65 592.68 51.29 o 6 15 0 484.66 543.78 88.39 o 7 15 0 126.71 83.25 44.20 o 8 15 0 95.48 38.82 49.47 o 0 16 0 661.55 618.98 54.91 o 1 16 0 539.20 748.51 121.77 o 2 16 0 56.92 51.26 35.65 o 3 16 0 5.26 -19.47 21.11 o 4 16 0 39.53 21.61 27.06 o 5 16 0 61.71 29.00 42.73 o 6 16 0 31.64 20.45 39.02 o 7 16 0 54.78 17.33 42.68 o 8 16 0 61.85 22.68 47.47 o 1 17 0 499.22 555.12 81.15 o 2 17 0 8.98 29.17 36.32 o 3 17 0 35.00 42.66 30.11 o 4 17 0 1.33 -26.14 26.14 o 5 17 0 891.86 888.13 79.42 o 6 17 0 1036.82 1022.30 145.68 o 7 17 0 235.38 224.27 56.40 o 0 18 0 430.82 445.51 56.25 o 1 18 0 137.20 139.57 32.31 o 2 18 0 338.87 296.60 51.31 o 3 18 0 2021.50 1850.10 69.53 o 4 18 0 1.53 10.28 36.06 o 5 18 0 5.43 -35.25 35.25 o 6 18 0 88.70 85.26 47.80 o 7 18 0 45.60 -9.88 45.07 o 1 19 0 28.02 2.02 25.53 o 2 19 0 477.60 510.99 48.47 o 3 19 0 8.76 -17.64 35.43 o 4 19 0 33.80 -29.18 36.55 o 5 19 0 219.72 236.13 52.52 o 6 19 0 317.57 318.45 64.96 o 0 20 0 410.88 452.58 56.52 o 1 20 0 3.81 -27.33 27.33 o 2 20 0 58.07 91.43 41.77 o 3 20 0 228.82 246.26 53.90 o 4 20 0 177.25 136.65 111.21 o 5 20 0 53.40 57.14 44.82 o 1 21 0 268.66 348.20 79.71 o 2 21 0 304.92 242.78 50.24 o 3 21 0 8.07 14.21 39.32 o 4 21 0 76.44 10.71 41.95 o 5 21 0 94.45 40.21 47.15 o 1 22 0 123.22 252.79 71.40 o 2 22 0 348.06 344.61 82.38 o 3 22 0 280.69 181.19 53.01 o 4 22 0 97.17 94.23 55.40 o 1 23 0 243.27 275.15 87.10 o 2 23 0 81.57 103.00 67.60 o 3 23 0 1.27 -57.45 57.45 o -11 1 1 58.00 40.09 51.35 o -10 1 1 238.48 181.92 62.31 o -9 1 1 62.49 -0.75 24.54 o -8 1 1 850.84 908.74 47.37 o -7 1 1 1633.25 1574.92 48.52 o -6 1 1 2764.30 2543.93 55.01 o -5 1 1 1134.32 1068.51 33.29 o -4 1 1 6293.16 4947.70 63.93 o -3 1 1 501.15 733.65 22.45 o -2 1 1 950.96 899.28 21.26 o -1 1 1 544.16 755.22 50.94 o 0 1 1 158.19 210.47 7.80 o 1 1 1 4395.37 4533.45 35.14 o 2 1 1 4948.24 4859.30 42.36 o 3 1 1 773.11 580.29 16.64 o 4 1 1 9091.48 8822.37 83.38 o 5 1 1 6228.41 6738.21 101.12 o 6 1 1 835.32 899.69 43.52 o 7 1 1 1263.32 1165.49 46.95 o 8 1 1 447.53 461.66 40.66 o 9 1 1 295.03 394.98 43.06 o 10 1 1 219.10 262.92 60.26 o -11 2 1 65.60 18.87 33.30 o -10 2 1 495.53 493.98 50.37 o -9 2 1 662.96 900.62 59.06 o -8 2 1 176.91 130.93 32.37 o -7 2 1 49.69 54.98 31.05 o -6 2 1 40.83 8.35 18.38 o -5 2 1 161.35 222.16 24.79 o -4 2 1 98.03 165.10 19.08 o -3 2 1 820.03 936.54 56.31 o -2 2 1 6929.37 7387.14 100.77 o -1 2 1 12440.42 13142.07 456.32 o 0 2 1 7339.44 8019.49 72.27 o 1 2 1 4469.77 4814.13 37.70 o 2 2 1 18.82 3.95 7.67 o 3 2 1 1178.50 1355.44 25.81 o 4 2 1 56.22 74.38 13.73 o 5 2 1 1577.29 1500.04 34.43 o 6 2 1 13.91 4.95 19.13 o 7 2 1 16.72 -21.45 22.99 o 8 2 1 253.65 246.69 32.89 o 9 2 1 62.93 15.92 30.03 o 10 2 1 3.32 -29.21 29.21 o -11 3 1 0.78 -30.45 30.45 o -10 3 1 58.95 63.17 32.70 o -9 3 1 502.97 664.56 54.20 o -8 3 1 329.27 348.27 40.88 o -7 3 1 2185.23 2193.72 65.15 o -6 3 1 2184.83 2085.99 57.60 o -5 3 1 1246.79 1080.72 38.83 o -4 3 1 18.14 -4.87 12.29 o -3 3 1 17416.66 17174.43 168.38 o -2 3 1 10147.93 10370.16 177.55 o -1 3 1 646.53 730.51 21.62 o 0 3 1 4217.61 4765.03 127.58 o 1 3 1 2379.10 2341.20 27.77 o 2 3 1 2245.20 2254.52 32.69 o 3 3 1 496.39 678.83 25.13 o 4 3 1 175.03 204.80 16.24 o 5 3 1 4860.21 4776.91 66.30 o 6 3 1 1687.97 1563.06 48.44 o 7 3 1 1487.40 1562.03 60.23 o 8 3 1 180.24 132.01 48.19 o 9 3 1 4.13 -27.07 28.49 o 10 3 1 12.89 22.13 30.36 o -11 4 1 78.10 97.86 37.28 o -10 4 1 366.40 382.94 48.10 o -9 4 1 511.29 748.50 56.41 o -8 4 1 546.39 493.04 62.46 o -7 4 1 173.02 142.29 53.99 o -6 4 1 7.57 -9.42 18.80 o -5 4 1 1562.37 1623.10 47.29 o -4 4 1 151.81 201.91 39.71 o -3 4 1 2199.13 1676.82 56.11 o -2 4 1 35915.75 41448.80 479.38 o -1 4 1 4510.35 5015.66 201.15 o 0 4 1 2773.51 2474.29 42.74 o 1 4 1 5949.96 6609.93 80.20 o 2 4 1 1766.87 1654.61 32.65 o 3 4 1 2532.88 2106.64 59.34 o 4 4 1 4255.52 4141.99 59.99 o 5 4 1 2811.18 2797.54 69.79 o 6 4 1 763.91 769.03 48.96 o 7 4 1 352.97 432.37 44.18 o 8 4 1 12.42 -18.19 25.80 o 9 4 1 38.22 12.39 32.21 o 10 4 1 55.49 33.11 36.83 o -10 5 1 43.98 45.18 34.64 o -9 5 1 32.46 26.16 29.48 o -8 5 1 10.71 -17.22 22.19 o -7 5 1 723.92 764.78 66.15 o -6 5 1 43.42 17.13 21.49 o -5 5 1 58.38 20.86 20.78 o -4 5 1 3165.62 2838.41 120.59 o -3 5 1 196.43 125.61 17.77 o -2 5 1 13519.95 16331.04 304.24 o -1 5 1 4284.94 5390.60 80.76 o 0 5 1 1550.83 1877.19 43.18 o 1 5 1 100.08 243.14 19.44 o 2 5 1 6829.96 6671.34 67.64 o 3 5 1 43.90 58.44 12.23 o 4 5 1 301.64 261.65 22.64 o 5 5 1 470.75 540.68 48.42 o 6 5 1 2646.30 2840.73 82.34 o 7 5 1 0.12 -13.28 25.96 o 8 5 1 82.12 112.99 33.56 o 9 5 1 36.86 31.72 32.82 o 10 5 1 12.17 16.71 34.64 o -10 6 1 215.60 181.85 47.77 o -9 6 1 1390.63 1422.96 63.60 o -8 6 1 65.21 62.66 29.39 o -7 6 1 236.84 255.86 36.78 o -6 6 1 126.54 82.25 24.33 o -5 6 1 1192.60 1038.52 40.57 o -4 6 1 3964.08 3495.04 56.58 o -3 6 1 2379.42 2728.68 53.40 o -2 6 1 22131.45 21160.74 286.46 o -1 6 1 1246.43 1196.34 38.19 o 0 6 1 16.28 -5.04 13.42 o 1 6 1 767.15 981.58 27.65 o 2 6 1 13482.79 13712.77 141.59 o 3 6 1 8261.91 9372.59 107.10 o 4 6 1 1107.78 1034.40 28.67 o 5 6 1 599.95 643.68 41.47 o 6 6 1 17.12 13.47 25.72 o 7 6 1 2645.51 2584.54 151.30 o 8 6 1 408.87 360.80 43.98 o 9 6 1 12.13 18.21 32.33 o -10 7 1 21.85 -12.22 28.56 o -9 7 1 114.94 69.43 33.18 o -8 7 1 67.03 49.67 28.95 o -7 7 1 438.16 394.45 42.05 o -6 7 1 128.55 106.62 26.46 o -5 7 1 66.98 45.62 20.61 o -4 7 1 878.80 712.63 39.55 o -3 7 1 55.52 36.33 15.76 o -2 7 1 210.77 243.92 53.24 o -1 7 1 3366.35 2821.89 49.70 o 0 7 1 1704.79 1504.05 43.99 o 1 7 1 336.87 512.80 23.19 o 2 7 1 41.27 53.57 13.19 o 3 7 1 515.71 442.48 42.93 o 4 7 1 685.92 696.39 27.20 o 5 7 1 48.65 9.68 21.55 o 6 7 1 45.30 81.35 29.18 o 7 7 1 20.85 24.81 26.65 o 8 7 1 2.86 -28.25 28.25 o 9 7 1 55.78 38.62 33.69 o -10 8 1 89.36 86.28 36.47 o -9 8 1 308.51 259.23 48.65 o -8 8 1 8.40 -20.80 23.70 o -7 8 1 420.26 338.05 50.41 o -6 8 1 99.47 127.09 30.08 o -5 8 1 533.75 565.71 39.98 o -4 8 1 806.50 771.23 25.45 o -3 8 1 1750.61 1801.17 75.55 o -2 8 1 2563.78 2714.88 136.56 o -1 8 1 497.78 550.15 24.51 o 0 8 1 398.74 275.49 37.14 o 1 8 1 4940.18 4439.11 66.00 o 2 8 1 3857.49 3390.00 51.63 o 3 8 1 1264.44 975.74 29.15 o 4 8 1 2358.02 2104.96 42.15 o 5 8 1 5.14 10.45 22.67 o 6 8 1 84.59 89.41 30.50 o 7 8 1 5.64 -25.54 25.54 o 8 8 1 160.83 137.16 34.38 o 9 8 1 0.82 -31.49 31.61 o -10 9 1 37.80 -10.95 31.80 o -9 9 1 493.92 657.77 98.62 o -8 9 1 758.68 866.57 91.02 o -7 9 1 735.69 926.82 57.52 o -6 9 1 1290.65 1274.69 52.94 o -5 9 1 2347.39 2391.34 64.66 o -4 9 1 3934.73 4398.78 69.28 o -3 9 1 1607.41 1711.68 48.24 o -2 9 1 0.53 -9.08 22.37 o -1 9 1 736.93 1001.00 37.50 o 0 9 1 2444.02 2157.47 96.24 o 1 9 1 1222.29 1177.31 32.05 o 2 9 1 2590.66 2786.23 48.94 o 3 9 1 2.99 2.92 14.28 o 4 9 1 550.75 494.79 63.52 o 5 9 1 2409.80 2437.33 100.64 o 6 9 1 46.06 27.38 46.72 o 7 9 1 208.91 186.50 37.32 o 8 9 1 371.88 460.79 72.65 o 9 9 1 14.67 27.04 43.39 o -10 10 1 87.10 68.64 39.56 o -9 10 1 67.57 29.33 32.30 o -8 10 1 109.23 90.88 33.12 o -7 10 1 997.61 1180.80 59.34 o -6 10 1 350.21 375.70 40.64 o -5 10 1 351.39 457.57 60.69 o -4 10 1 34.29 41.87 15.65 o -3 10 1 896.59 670.59 34.42 o -2 10 1 366.30 466.41 38.66 o -1 10 1 3048.90 2759.03 63.60 o 0 10 1 29.22 25.91 17.18 o 1 10 1 3601.75 3346.29 55.61 o 2 10 1 3865.32 4194.48 84.39 o 3 10 1 1999.73 1930.43 46.17 o 4 10 1 258.09 247.28 32.07 o 5 10 1 1787.15 1796.23 62.25 o 6 10 1 588.31 610.94 49.76 o 7 10 1 107.62 38.45 30.56 o 8 10 1 0.06 -40.54 40.54 o 9 10 1 0.01 13.37 80.74 o -10 11 1 253.20 310.32 50.69 o -9 11 1 515.55 567.71 57.79 o -8 11 1 750.71 985.17 77.21 o -7 11 1 2243.56 2193.91 74.71 o -6 11 1 256.33 193.34 46.56 o -5 11 1 369.34 382.02 59.29 o -4 11 1 3700.48 3591.61 60.24 o -3 11 1 2276.99 2221.34 58.40 o -2 11 1 1012.60 1014.60 66.78 o -1 11 1 1857.27 2128.24 91.17 o 0 11 1 922.92 914.07 36.68 o 1 11 1 5929.46 6390.77 119.60 o 2 11 1 68.81 68.42 19.56 o 3 11 1 306.19 281.19 30.27 o 4 11 1 0.89 2.93 22.35 o 5 11 1 531.98 637.00 49.83 o 6 11 1 217.56 234.47 37.56 o 7 11 1 600.42 700.56 57.29 o 8 11 1 601.49 848.85 85.40 o 9 11 1 139.64 207.62 65.45 o -9 12 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