#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/92/2229266.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_2229266_Fobs loop_ _publ_author_name 'Aghabozorg, Hossein' 'Tavakoli, Elnaz' 'Mirzaei, Masoud' _publ_section_title ; (2,2'-Bipyridine)(pyridine-2,6-dicarboxylato)oxidovanadium(IV) ethanol monosolvate ; _journal_coeditor_code WM2448 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m248 _journal_page_last m249 _journal_volume 67 _journal_year 2011 _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 97.247 _cell_angle_gamma 90.000 _cell_length_a 23.2460 _cell_length_b 11.2179 _cell_length_c 13.9440 _exptl_crystal_F_000 1784.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wm2448Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' n2 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.31 _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 43.99 447.77 169.77 o 4 0 0 252.19 28.09 113.80 o 6 0 0 38310.24 34174.54 794.23 o 8 0 0 1466.90 1431.81 162.42 o 10 0 0 14199.72 14764.85 668.91 o 12 0 0 17893.60 17146.75 732.51 o 14 0 0 173.61 99.37 85.40 o 16 0 0 20874.81 21108.99 869.97 o 18 0 0 1441.45 1453.02 127.46 o 20 0 0 16.31 30.68 91.45 o 22 0 0 457.83 341.61 99.38 o 24 0 0 3388.42 3296.86 548.72 o 26 0 0 1.53 56.79 111.52 o 1 1 0 1080.47 1255.61 143.27 o 3 1 0 1529.04 1677.86 77.73 o 5 1 0 11382.43 11720.32 225.80 o 7 1 0 7974.64 8519.81 214.99 o 9 1 0 158.06 126.34 60.11 o 11 1 0 5466.30 5424.63 120.52 o 13 1 0 1759.75 1904.68 62.40 o 15 1 0 8.52 45.94 59.99 o 17 1 0 2367.60 2323.67 67.32 o 19 1 0 161.02 206.39 65.74 o 21 1 0 307.59 202.16 67.24 o 23 1 0 663.27 627.26 70.58 o 25 1 0 131.54 162.69 89.16 o 27 1 0 154.87 185.30 74.52 o 2 2 0 20897.08 17370.18 483.07 o 4 2 0 184307.84 154842.84 4314.66 o 6 2 0 57582.57 48847.30 1199.13 o 8 2 0 17725.22 15860.35 300.99 o 10 2 0 12637.88 13634.77 224.92 o 12 2 0 10448.98 8951.10 177.25 o 14 2 0 2408.83 2684.58 80.77 o 16 2 0 8615.60 8712.53 251.44 o 18 2 0 56.89 59.87 64.01 o 20 2 0 1792.99 1725.18 71.48 o 22 2 0 532.91 556.80 72.21 o 24 2 0 1082.00 1047.64 72.91 o 26 2 0 0.87 57.70 76.38 o 1 3 0 255.76 348.78 128.23 o 3 3 0 16620.16 18937.09 1050.69 o 5 3 0 57302.21 57799.46 391.47 o 7 3 0 42355.08 42686.62 1085.37 o 9 3 0 11581.34 11367.83 408.57 o 11 3 0 5841.02 5398.31 221.03 o 13 3 0 223.53 176.83 69.28 o 15 3 0 2237.20 1921.70 68.90 o 17 3 0 100.24 108.38 64.42 o 19 3 0 3508.26 3613.80 129.18 o 21 3 0 960.21 988.62 80.64 o 23 3 0 881.78 984.07 113.92 o 25 3 0 102.45 227.84 86.41 o 0 4 0 12841.85 11195.00 227.22 o 2 4 0 56.75 115.57 123.10 o 4 4 0 14792.68 14296.27 382.20 o 6 4 0 1605.88 2005.74 111.56 o 8 4 0 36710.40 37378.49 470.46 o 10 4 0 3088.90 2918.97 78.94 o 12 4 0 154.17 124.63 71.38 o 14 4 0 87.65 221.98 73.39 o 16 4 0 653.17 636.86 77.11 o 18 4 0 737.55 553.43 78.39 o 20 4 0 1777.60 1660.56 86.22 o 22 4 0 7.50 52.29 87.04 o 24 4 0 41.76 86.23 90.89 o 26 4 0 38.87 -37.53 96.18 o 1 5 0 7.32 39.66 103.78 o 3 5 0 4122.55 4164.79 144.30 o 5 5 0 16213.34 15993.91 152.36 o 7 5 0 2100.04 2022.39 162.16 o 9 5 0 11728.29 11088.19 273.71 o 11 5 0 15588.91 14434.58 232.58 o 13 5 0 1322.92 1570.64 78.69 o 15 5 0 3559.10 3314.40 182.23 o 17 5 0 96.74 153.65 82.25 o 19 5 0 2525.42 2479.39 127.58 o 21 5 0 532.82 772.19 92.39 o 23 5 0 1189.40 1304.83 109.33 o 25 5 0 87.49 174.25 115.77 o 0 6 0 10731.81 13740.89 248.42 o 2 6 0 198.77 259.53 121.56 o 4 6 0 6394.02 7039.62 169.43 o 6 6 0 4.13 48.27 94.88 o 8 6 0 4018.16 4095.90 110.13 o 10 6 0 809.99 959.60 81.69 o 12 6 0 379.24 398.59 79.72 o 14 6 0 26.58 82.24 81.57 o 16 6 0 1593.20 1521.60 91.47 o 18 6 0 0.57 80.31 88.16 o 20 6 0 88.43 80.51 92.21 o 22 6 0 319.15 475.85 96.89 o 24 6 0 1.30 -13.28 105.65 o 1 7 0 6275.73 7006.31 126.03 o 3 7 0 11657.85 12922.12 224.99 o 5 7 0 142.72 247.90 143.78 o 7 7 0 2935.47 2890.96 112.24 o 9 7 0 251.01 276.93 101.58 o 11 7 0 1567.34 1349.46 83.83 o 13 7 0 986.95 1120.39 84.10 o 15 7 0 1392.20 1380.47 89.92 o 17 7 0 47.79 42.32 94.85 o 19 7 0 257.33 387.16 94.95 o 21 7 0 538.84 479.95 97.68 o 23 7 0 330.68 466.95 101.96 o 0 8 0 1720.78 1612.06 146.01 o 2 8 0 464.13 590.88 95.71 o 4 8 0 1349.95 1406.38 151.99 o 6 8 0 3836.59 3676.33 165.16 o 8 8 0 3974.47 3762.78 191.14 o 10 8 0 989.55 951.62 85.47 o 12 8 0 1632.75 1394.97 85.46 o 14 8 0 91.04 187.35 84.64 o 16 8 0 2796.51 2705.35 150.14 o 18 8 0 115.87 192.11 106.44 o 20 8 0 723.73 653.55 98.43 o 1 9 0 2071.57 2191.96 100.19 o 3 9 0 1190.44 1301.86 106.74 o 5 9 0 94.43 177.47 157.63 o 7 9 0 951.62 997.77 170.28 o 9 9 0 1791.33 1668.46 250.64 o 11 9 0 1342.58 1297.00 86.36 o 13 9 0 372.77 500.31 87.88 o 15 9 0 86.85 223.73 90.00 o 17 9 0 638.51 564.03 97.53 o 19 9 0 108.60 104.63 95.92 o 0 10 0 962.82 1140.87 152.16 o 2 10 0 314.04 483.70 108.31 o 4 10 0 1123.91 1192.56 100.98 o 6 10 0 207.45 102.58 163.79 o 8 10 0 763.31 878.09 159.00 o 10 10 0 73.79 247.68 104.37 o 12 10 0 1865.91 1816.13 94.05 o 14 10 0 2.34 83.03 110.43 o 16 10 0 375.30 410.34 113.91 o 18 10 0 22.57 -71.62 118.23 o 1 11 0 906.26 883.40 109.44 o 3 11 0 101.51 28.18 118.82 o 5 11 0 23.91 131.70 105.98 o 7 11 0 84.10 287.30 116.04 o 9 11 0 242.56 225.83 111.95 o 11 11 0 678.88 534.61 146.18 o 13 11 0 4.60 -99.50 159.86 o 15 11 0 232.65 199.75 121.39 o 0 12 0 229.40 342.96 155.41 o 2 12 0 8.65 22.36 189.60 o 4 12 0 40.35 -116.69 111.96 o 6 12 0 292.80 323.22 111.28 o 8 12 0 599.27 538.57 88.55 o 10 12 0 10.40 10.68 263.72 o 1 13 0 1.87 -1.54 166.01 o 5 13 0 1151.70 1029.57 155.24 o -27 1 1 632.00 667.12 82.97 o -25 1 1 651.23 750.57 75.97 o -23 1 1 2670.62 2752.22 82.16 o -21 1 1 2690.37 2473.90 79.42 o -19 1 1 2050.69 2100.85 80.45 o -17 1 1 1890.40 1814.97 68.53 o -15 1 1 26363.06 25657.29 763.04 o -13 1 1 1268.92 1280.36 62.43 o -11 1 1 11989.18 10526.17 241.14 o -9 1 1 5209.56 5249.04 84.78 o -7 1 1 388.27 218.44 65.69 o -5 1 1 37236.09 42434.98 1215.78 o -3 1 1 20330.92 24169.76 267.32 o 1 1 1 117914.16 111190.73 12876.98 o 3 1 1 1605.27 773.74 70.17 o 5 1 1 1077.14 1998.43 68.10 o 7 1 1 3491.64 2920.29 90.17 o 9 1 1 7145.00 7174.89 223.03 o 11 1 1 2413.21 2271.92 60.64 o 13 1 1 6332.62 6453.27 228.78 o 15 1 1 1439.09 1692.25 80.15 o 17 1 1 3363.15 3148.20 148.63 o 19 1 1 764.60 834.47 66.78 o 21 1 1 37.77 133.95 64.30 o 23 1 1 14.36 124.66 72.56 o 25 1 1 1286.80 1295.63 71.75 o 27 1 1 94.67 222.17 75.09 o -26 2 1 449.63 465.62 88.47 o -24 2 1 120.53 256.58 87.61 o -22 2 1 1566.31 1613.91 85.79 o -20 2 1 90.69 67.95 66.92 o -18 2 1 61.90 133.72 67.18 o -16 2 1 1.06 70.06 62.54 o -14 2 1 50.52 63.30 61.39 o -12 2 1 181.88 190.79 59.45 o -10 2 1 36705.32 37679.65 862.58 o -8 2 1 909.24 762.90 71.57 o -6 2 1 30500.54 27504.64 654.30 o -4 2 1 50563.04 48109.52 662.59 o -2 2 1 2993.14 2908.93 138.92 o 0 2 1 705.80 618.83 84.73 o 2 2 1 6745.35 7402.90 281.40 o 4 2 1 10423.30 11023.53 536.97 o 6 2 1 1309.53 1040.87 60.14 o 8 2 1 15340.58 14325.45 249.34 o 10 2 1 832.41 717.37 56.73 o 12 2 1 3.15 42.75 54.38 o 14 2 1 915.34 818.65 56.93 o 16 2 1 2.92 -3.36 58.35 o 18 2 1 257.02 301.10 62.77 o 20 2 1 2130.13 2170.82 68.15 o 22 2 1 1107.99 1096.76 85.80 o 24 2 1 577.10 752.35 112.06 o 26 2 1 116.93 222.78 76.00 o -25 3 1 188.89 274.72 93.79 o -23 3 1 138.59 351.36 104.33 o -21 3 1 2675.01 2748.53 88.43 o -19 3 1 4085.07 4135.47 135.74 o -17 3 1 1633.17 1418.03 95.03 o -15 3 1 5246.20 4919.60 195.52 o -13 3 1 5202.25 5826.90 235.65 o -11 3 1 4599.71 4086.39 136.10 o -9 3 1 233.53 312.60 74.50 o -7 3 1 27296.03 28481.40 792.20 o -5 3 1 4869.71 6199.29 137.60 o -3 3 1 5722.87 7404.82 141.67 o -1 3 1 2404.72 2090.33 103.83 o 1 3 1 4118.53 2575.27 91.93 o 3 3 1 13036.62 12320.29 245.34 o 5 3 1 208.54 428.41 82.49 o 7 3 1 1671.95 1765.90 71.77 o 9 3 1 12940.87 13596.89 308.65 o 11 3 1 6292.45 6726.46 187.79 o 13 3 1 571.91 579.14 57.20 o 15 3 1 38.28 106.47 58.45 o 17 3 1 935.30 944.35 64.60 o 19 3 1 472.02 516.79 66.09 o 21 3 1 763.59 633.13 97.60 o 23 3 1 0.20 120.69 78.28 o 25 3 1 152.42 180.68 86.62 o -26 4 1 484.07 473.21 96.85 o -24 4 1 860.93 948.85 95.46 o -22 4 1 1748.45 1767.11 90.72 o -20 4 1 28.89 0.34 84.60 o -18 4 1 2543.91 2551.67 92.64 o -16 4 1 242.33 287.16 81.01 o -14 4 1 8712.98 8981.51 396.62 o -12 4 1 604.25 788.43 77.23 o -10 4 1 22266.96 21972.02 751.16 o -8 4 1 46270.71 47234.39 315.32 o -6 4 1 6477.69 6975.03 151.31 o -4 4 1 16171.56 16623.05 178.98 o -2 4 1 34.33 69.76 123.61 o 0 4 1 2590.71 2430.83 118.48 o 2 4 1 1377.46 1286.83 82.23 o 4 4 1 1875.65 1985.52 96.85 o 6 4 1 18684.04 19080.35 524.18 o 8 4 1 2810.30 2618.86 81.85 o 10 4 1 3068.80 2955.23 81.95 o 12 4 1 2297.80 2131.78 73.18 o 14 4 1 4209.31 4427.75 181.50 o 16 4 1 3566.08 3663.49 159.45 o 18 4 1 1639.10 1665.69 130.11 o 20 4 1 2768.05 2787.67 140.28 o 22 4 1 726.02 747.44 85.26 o 24 4 1 1133.42 1076.05 120.62 o -25 5 1 26.94 133.48 121.49 o -23 5 1 5.26 7.39 94.78 o -21 5 1 127.79 221.11 108.57 o -19 5 1 192.75 283.50 91.37 o -17 5 1 725.53 836.28 83.85 o -15 5 1 470.82 574.02 95.97 o -13 5 1 2152.45 2129.33 109.79 o -11 5 1 454.17 415.83 79.24 o -9 5 1 9671.99 11621.13 451.67 o -7 5 1 16338.95 18291.03 174.14 o -5 5 1 4972.87 5314.06 175.58 o -3 5 1 2600.17 3178.47 148.23 o -1 5 1 7491.72 8650.27 134.11 o 1 5 1 8026.11 7863.00 168.57 o 3 5 1 1586.46 1845.22 87.10 o 5 5 1 324.78 572.32 95.35 o 7 5 1 206.00 182.45 73.34 o 9 5 1 466.96 435.22 74.65 o 11 5 1 105.77 160.54 78.41 o 13 5 1 1726.36 1593.99 92.31 o 15 5 1 463.41 454.69 76.08 o 17 5 1 105.49 282.80 133.03 o 19 5 1 1.83 98.68 85.88 o 21 5 1 20.48 84.65 86.94 o 23 5 1 203.30 260.70 90.29 o 25 5 1 3.99 180.99 93.66 o -24 6 1 41.08 28.44 103.38 o -22 6 1 393.91 460.46 98.01 o -20 6 1 1527.32 1551.00 96.73 o -18 6 1 1723.16 1605.87 106.66 o -16 6 1 1399.77 1198.47 90.76 o -14 6 1 5658.91 5501.25 202.90 o -12 6 1 3556.87 3433.53 127.45 o -10 6 1 4222.42 4672.99 183.82 o -8 6 1 4653.28 4498.05 114.83 o -6 6 1 10744.65 11538.50 373.91 o -4 6 1 3135.50 3108.89 148.57 o -2 6 1 7929.95 8561.43 308.26 o 0 6 1 1123.63 955.91 85.64 o 2 6 1 2702.16 2529.65 133.87 o 4 6 1 12975.18 13177.76 353.56 o 6 6 1 1397.96 1218.60 75.62 o 8 6 1 3125.02 3097.04 128.52 o 10 6 1 4892.50 5234.47 205.02 o 12 6 1 2897.98 2966.85 177.40 o 14 6 1 518.19 455.87 82.09 o 16 6 1 657.22 735.87 85.15 o 18 6 1 221.76 281.33 87.81 o 20 6 1 870.22 902.70 92.70 o 22 6 1 739.68 698.38 96.81 o 24 6 1 648.62 804.85 100.97 o -23 7 1 12.74 153.87 106.29 o -21 7 1 11.78 101.12 102.44 o -19 7 1 1222.30 1080.39 98.99 o -17 7 1 49.84 123.45 94.07 o -15 7 1 5822.29 5385.66 310.21 o -13 7 1 165.02 293.98 84.95 o -11 7 1 2710.71 2717.39 123.96 o -9 7 1 899.06 963.18 107.36 o -7 7 1 523.68 663.73 105.33 o -5 7 1 7.60 -23.59 143.78 o -3 7 1 3743.17 3893.01 103.11 o -1 7 1 1580.62 1753.50 92.24 o 1 7 1 5052.62 5694.89 116.99 o 3 7 1 265.99 453.75 135.24 o 5 7 1 1606.01 1637.79 99.17 o 7 7 1 60.19 -43.03 73.90 o 9 7 1 5310.64 5565.77 114.42 o 11 7 1 94.57 128.49 80.09 o 13 7 1 583.53 661.05 83.24 o 15 7 1 471.96 381.84 86.22 o 17 7 1 2394.37 2147.05 92.63 o 19 7 1 115.49 80.10 96.41 o 21 7 1 104.80 113.41 100.28 o 23 7 1 61.56 70.65 102.10 o -22 8 1 64.82 218.83 106.12 o -20 8 1 77.76 150.36 102.23 o -18 8 1 525.67 432.93 98.25 o -16 8 1 750.69 564.62 93.46 o -14 8 1 740.15 792.51 89.87 o -12 8 1 701.87 787.54 120.59 o -10 8 1 2511.97 2446.95 88.21 o -8 8 1 998.46 759.44 167.72 o -6 8 1 348.03 493.59 153.36 o -4 8 1 874.31 990.10 105.42 o -2 8 1 6834.40 7390.95 127.64 o 0 8 1 5570.80 6394.66 121.76 o 2 8 1 2541.05 2634.65 190.72 o 4 8 1 1140.27 984.95 150.11 o 6 8 1 1589.20 1644.37 157.12 o 8 8 1 3.57 58.67 101.11 o 10 8 1 1377.03 1364.26 82.53 o 12 8 1 2932.52 2922.97 89.72 o 14 8 1 503.80 535.13 86.47 o 16 8 1 83.53 161.78 89.51 o 18 8 1 373.55 309.60 93.54 o 20 8 1 3.24 177.37 99.70 o -19 9 1 1197.10 1064.75 102.07 o -17 9 1 129.05 257.57 110.76 o -15 9 1 387.79 301.25 91.86 o -13 9 1 354.17 326.12 85.62 o -11 9 1 335.67 366.23 87.91 o -9 9 1 294.42 153.53 162.76 o -7 9 1 1948.37 2010.76 166.35 o -5 9 1 1360.24 1311.90 106.61 o -3 9 1 4490.11 5114.10 120.63 o -1 9 1 144.86 207.31 102.33 o 1 9 1 3540.82 3905.44 111.21 o 3 9 1 55.48 -60.35 95.67 o 5 9 1 3786.47 4136.58 172.34 o 7 9 1 2034.97 2077.09 159.17 o 9 9 1 3599.32 3606.94 142.33 o 11 9 1 0.25 153.66 109.34 o 13 9 1 1098.84 965.58 87.54 o 15 9 1 33.73 34.29 98.47 o 17 9 1 707.42 730.91 93.84 o 19 9 1 123.15 160.95 96.45 o -18 10 1 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115.82 165.51 118.30 o -12 12 1 44.05 -52.49 151.14 o -10 12 1 257.06 251.10 89.26 o -8 12 1 513.47 464.01 110.12 o -6 12 1 16.05 87.60 115.08 o -4 12 1 174.80 257.14 178.49 o -2 12 1 55.64 -39.66 172.68 o 2 12 1 361.88 609.84 164.81 o 4 12 1 2.03 58.47 116.37 o 6 12 1 313.44 429.41 111.48 o 8 12 1 123.69 140.55 93.85 o 10 12 1 266.15 339.33 113.83 o -5 13 1 30.78 302.78 156.61 o -3 13 1 66.07 195.59 160.54 o 3 13 1 96.98 424.00 164.64 o 5 13 1 114.79 529.32 163.62 o -26 0 2 850.70 825.73 106.68 o -24 0 2 1102.31 1034.20 112.54 o -22 0 2 2185.16 2219.62 171.40 o -20 0 2 471.47 449.62 102.98 o -18 0 2 3603.55 3627.08 210.89 o -16 0 2 3904.08 4067.83 237.82 o -14 0 2 16771.21 18521.74 1039.23 o -12 0 2 685.79 721.50 90.46 o -10 0 2 6756.74 6992.25 189.26 o -8 0 2 4386.06 4089.35 251.58 o -6 0 2 25624.83 25056.95 717.64 o -4 0 2 2.83 331.51 168.57 o -2 0 2 57976.29 51851.07 922.20 o 0 0 2 4925.49 2678.77 147.49 o 2 0 2 55213.00 37307.55 646.94 o 4 0 2 1456.16 2109.32 94.09 o 6 0 2 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