#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014403.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_2014403_Fobs loop_ _publ_author_name 'Kavitha, Savaridasson Jose' 'Panchanatheswaran, Krishnaswamy' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Racemic cis-methoxobis(2-methyl-3-oxo-4H-pyran-4-olato)oxovanadium(V) redetermined at 120K: hydrogen-bonded ribbons containing R~2~^2^(7), R~2~^2^(14) and R~4~^4^(18) rings ; _journal_coeditor_code SK1897 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m116 _journal_page_last m118 _journal_volume 62 _journal_year 2006 _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 93.937 _cell_angle_gamma 90.000 _cell_length_a 28.0068 _cell_length_b 7.6637 _cell_length_c 13.3083 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7686 _[local]_cod_data_source_file sk1897Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2005src1145 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 524.58 _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 6 0 0 17068.41 15984.98 729.01 o 8 0 0 18456.56 19724.82 889.91 o 10 0 0 43571.27 41187.03 1758.77 o 12 0 0 62731.97 64915.01 2511.20 o 14 0 0 116.03 239.71 76.66 o 16 0 0 4706.10 5113.98 252.50 o 18 0 0 3164.58 2941.68 201.46 o 20 0 0 1291.51 1547.03 165.69 o 22 0 0 3056.55 2996.59 313.03 o 24 0 0 1298.66 870.78 171.50 o 26 0 0 18.89 35.29 137.03 o 28 0 0 8616.35 10149.16 1071.43 o 30 0 0 222.02 317.89 223.01 o 32 0 0 863.42 528.90 238.55 o 34 0 0 250.29 292.80 258.72 o 36 0 0 408.17 474.92 325.79 o 3 1 0 4586.54 4868.12 166.41 o 5 1 0 32823.60 32519.27 1022.54 o 7 1 0 17435.47 16832.56 541.02 o 9 1 0 81.38 44.36 46.06 o 11 1 0 14841.44 15551.47 439.07 o 13 1 0 1278.33 1145.13 81.23 o 15 1 0 25211.30 25749.31 704.76 o 17 1 0 358.38 464.44 107.79 o 19 1 0 791.24 1035.55 113.39 o 21 1 0 682.89 540.14 88.00 o 23 1 0 5613.60 5434.85 283.68 o 25 1 0 1088.20 820.01 117.24 o 27 1 0 2.88 -12.39 77.32 o 29 1 0 168.73 -99.47 99.47 o 31 1 0 20.66 110.26 145.89 o 33 1 0 5.96 188.77 174.76 o 35 1 0 25.56 67.14 158.14 o 0 2 0 4606.94 5009.16 190.86 o 2 2 0 6821.26 7439.48 219.82 o 4 2 0 33704.94 32229.04 987.23 o 6 2 0 14164.55 13637.41 578.10 o 8 2 0 3175.03 2843.01 100.56 o 10 2 0 3849.84 4856.93 151.59 o 12 2 0 3745.47 3747.86 175.82 o 14 2 0 996.39 1005.23 79.10 o 16 2 0 10190.25 9900.95 312.35 o 18 2 0 650.09 701.51 104.83 o 20 2 0 4733.58 4881.52 218.52 o 22 2 0 857.67 819.18 96.11 o 24 2 0 2274.17 1961.33 178.93 o 26 2 0 9.35 49.59 72.00 o 28 2 0 15.45 214.82 92.21 o 30 2 0 750.27 576.36 155.26 o 32 2 0 2123.02 2124.93 274.50 o 34 2 0 35.48 146.91 143.05 o 1 3 0 9573.51 8909.17 254.04 o 3 3 0 4710.56 4130.28 150.23 o 5 3 0 9104.83 9407.92 268.10 o 7 3 0 5716.46 5142.55 167.09 o 9 3 0 3816.45 4208.06 156.95 o 11 3 0 12963.22 12783.85 373.09 o 13 3 0 73.78 47.43 48.87 o 15 3 0 3548.99 3724.17 185.32 o 17 3 0 2139.14 2036.10 134.49 o 19 3 0 2102.63 1828.12 208.01 o 21 3 0 1269.40 1218.43 122.92 o 23 3 0 952.60 928.72 138.71 o 25 3 0 402.80 430.64 85.53 o 27 3 0 6889.46 6962.00 507.94 o 29 3 0 59.90 112.27 109.60 o 31 3 0 1219.72 1347.34 449.84 o 33 3 0 38.30 -72.90 135.95 o 0 4 0 714.65 683.62 118.11 o 2 4 0 3444.78 3378.64 150.40 o 4 4 0 5410.77 5640.86 142.13 o 6 4 0 0.45 52.66 51.58 o 8 4 0 2482.68 2737.52 123.31 o 10 4 0 3500.49 3756.37 139.35 o 12 4 0 868.55 931.93 77.84 o 14 4 0 851.41 806.66 114.33 o 16 4 0 1324.79 1303.26 107.29 o 18 4 0 3.54 91.76 86.62 o 20 4 0 1891.77 1647.82 161.57 o 22 4 0 479.42 217.86 98.86 o 24 4 0 353.06 367.28 166.29 o 26 4 0 681.59 941.91 142.98 o 28 4 0 90.54 465.82 182.14 o 30 4 0 0.33 58.38 123.76 o 32 4 0 283.08 19.51 145.43 o 1 5 0 2573.40 2703.18 120.44 o 3 5 0 1468.24 1480.95 92.59 o 5 5 0 1059.47 1303.42 94.78 o 7 5 0 3038.49 2871.01 118.63 o 9 5 0 1253.09 1347.22 86.42 o 11 5 0 1910.08 1926.67 116.42 o 13 5 0 2.38 132.44 61.70 o 15 5 0 16.03 86.50 67.95 o 17 5 0 336.38 412.97 68.71 o 19 5 0 106.92 39.69 97.04 o 21 5 0 34.19 116.14 72.84 o 23 5 0 591.72 584.31 114.59 o 25 5 0 39.75 238.06 113.37 o 27 5 0 492.96 266.08 114.05 o 29 5 0 170.92 447.95 194.93 o 31 5 0 546.33 684.76 224.24 o 0 6 0 490.90 924.05 164.73 o 2 6 0 4102.81 4129.04 196.71 o 4 6 0 4864.10 4374.11 218.54 o 6 6 0 586.62 420.10 98.83 o 8 6 0 3216.98 2836.90 180.06 o 10 6 0 646.13 670.96 72.35 o 12 6 0 970.92 1106.30 86.66 o 14 6 0 2844.74 2551.93 163.87 o 16 6 0 1865.29 1774.84 195.53 o 18 6 0 315.68 372.40 66.32 o 20 6 0 1378.41 1444.80 142.17 o 22 6 0 731.61 530.74 86.52 o 24 6 0 558.29 578.42 113.47 o 26 6 0 2.26 365.47 132.06 o 28 6 0 224.33 176.52 143.68 o 1 7 0 2569.12 2471.44 174.89 o 3 7 0 296.51 294.10 92.73 o 5 7 0 121.78 193.64 69.81 o 7 7 0 0.29 57.22 70.40 o 9 7 0 610.33 554.75 117.55 o 11 7 0 574.80 411.34 106.35 o 13 7 0 118.11 192.12 80.90 o 15 7 0 1.05 -23.77 59.47 o 17 7 0 304.87 199.48 71.08 o 19 7 0 351.90 370.42 212.87 o 21 7 0 0.80 -41.96 98.62 o 23 7 0 45.61 5.55 134.36 o 25 7 0 319.02 211.14 138.96 o 0 8 0 560.58 911.94 225.74 o 2 8 0 19.68 11.24 146.82 o 4 8 0 695.50 545.23 131.10 o 6 8 0 25.02 92.77 104.34 o 8 8 0 586.51 459.59 120.35 o 10 8 0 23.30 -78.42 93.58 o 12 8 0 21.10 4.29 110.35 o 14 8 0 15.66 -118.70 118.70 o 16 8 0 46.64 367.50 216.74 o 18 8 0 25.81 -67.07 284.90 o 20 8 0 85.62 -155.13 267.72 o 1 9 0 197.27 -20.12 126.85 o 3 9 0 437.11 882.50 332.06 o 5 9 0 470.88 680.75 332.33 o 7 9 0 948.11 1074.43 365.87 o 9 9 0 124.32 141.49 357.14 o 11 9 0 29.90 53.98 320.61 o 13 9 0 1435.54 608.78 322.79 o 15 9 0 1035.70 569.25 415.21 o -35 1 1 1199.24 1179.27 242.66 o -33 1 1 909.30 958.70 231.33 o -31 1 1 3426.44 3788.48 355.11 o -29 1 1 662.88 902.14 222.33 o -27 1 1 2624.70 2887.78 272.03 o -25 1 1 224.20 186.59 72.28 o -23 1 1 3847.15 3843.87 263.67 o -21 1 1 3057.57 2360.72 181.20 o -19 1 1 11749.99 12057.37 442.05 o -17 1 1 292.60 430.85 124.57 o -15 1 1 27899.27 28308.88 803.62 o -13 1 1 1704.86 1845.42 106.52 o -11 1 1 25350.10 23842.10 582.30 o -9 1 1 1107.59 1100.05 85.18 o -7 1 1 3883.76 3936.38 138.97 o -5 1 1 7783.67 8106.28 330.47 o -3 1 1 22958.80 23227.19 770.76 o -1 1 1 1621.91 1486.08 86.20 o 1 1 1 134328.58 119751.33 5768.67 o 3 1 1 3699.29 3591.55 148.61 o 5 1 1 27927.09 24287.68 733.07 o 7 1 1 2937.01 2954.19 119.90 o 9 1 1 1174.41 991.45 68.98 o 11 1 1 106.72 33.88 42.53 o 13 1 1 20445.21 18973.14 536.98 o 15 1 1 9.71 20.35 47.67 o 17 1 1 10135.65 9691.76 584.79 o 19 1 1 948.43 815.84 96.36 o 21 1 1 63.02 158.18 65.92 o 23 1 1 600.13 505.47 81.49 o 25 1 1 316.74 109.81 63.44 o 27 1 1 577.66 425.77 103.52 o 29 1 1 1315.25 1499.62 410.85 o 31 1 1 102.20 47.41 139.65 o 33 1 1 971.74 1223.00 223.15 o 35 1 1 41.46 65.67 156.76 o -34 2 1 128.79 -67.61 147.76 o -32 2 1 105.64 24.40 342.97 o -30 2 1 235.40 800.57 262.54 o -28 2 1 213.94 217.77 143.75 o -26 2 1 4316.77 3831.26 315.20 o -24 2 1 41.31 -19.17 57.30 o -22 2 1 2416.44 2539.53 169.31 o -20 2 1 4244.17 4603.16 406.41 o -18 2 1 8610.34 8678.32 347.95 o -16 2 1 4583.96 4571.65 288.79 o -14 2 1 18607.60 18215.79 500.24 o -12 2 1 1447.38 1237.77 106.17 o -10 2 1 31169.30 31481.08 916.84 o -8 2 1 21580.14 20148.66 603.26 o -6 2 1 4330.93 4561.43 151.99 o -4 2 1 36481.15 36219.02 1051.16 o -2 2 1 11577.45 11515.89 301.91 o 0 2 1 8397.92 8419.75 208.88 o 2 2 1 316.70 455.23 71.31 o 4 2 1 379.84 342.93 64.68 o 6 2 1 742.77 1001.78 85.47 o 8 2 1 8595.97 7652.07 341.55 o 10 2 1 38.62 84.18 67.15 o 12 2 1 13145.39 12562.87 324.72 o 14 2 1 13.29 -46.31 46.31 o 16 2 1 3139.07 2759.18 125.96 o 18 2 1 1495.07 1916.71 147.70 o 20 2 1 5129.57 4818.99 265.20 o 22 2 1 3534.06 3411.24 228.71 o 24 2 1 1741.14 2064.73 151.89 o 26 2 1 2.16 41.89 94.50 o 28 2 1 3204.66 3214.76 460.65 o 30 2 1 65.35 121.73 115.59 o 32 2 1 596.06 1023.94 203.16 o 34 2 1 49.37 221.53 229.14 o -33 3 1 437.67 299.23 201.07 o -31 3 1 19.64 313.47 133.81 o -29 3 1 917.28 841.02 168.60 o -27 3 1 0.09 -74.08 74.08 o -25 3 1 4.13 53.67 78.02 o -23 3 1 159.19 261.91 89.22 o -21 3 1 137.07 73.05 70.97 o -19 3 1 1724.48 2029.03 171.19 o -17 3 1 1692.96 1822.25 122.99 o -15 3 1 2200.42 1889.60 169.99 o -13 3 1 964.70 873.87 87.70 o -11 3 1 115.75 99.75 54.40 o -9 3 1 1327.43 1162.37 82.17 o -7 3 1 13853.07 14378.02 387.63 o -5 3 1 2957.78 2981.87 143.91 o -3 3 1 183.08 215.23 57.72 o -1 3 1 4739.45 4792.15 152.06 o 1 3 1 12.65 21.15 46.05 o 3 3 1 577.92 428.14 51.65 o 5 3 1 6572.51 7117.97 173.45 o 7 3 1 6110.33 6216.51 175.97 o 9 3 1 5148.63 5560.69 276.32 o 11 3 1 6667.64 7292.63 215.91 o 13 3 1 540.31 489.77 52.43 o 15 3 1 4024.66 3466.31 201.88 o 17 3 1 270.66 192.24 67.32 o 19 3 1 4226.31 4491.69 225.91 o 21 3 1 10066.81 9858.27 504.14 o 23 3 1 1342.25 1265.02 121.99 o 25 3 1 14.22 -32.53 113.27 o 27 3 1 243.63 330.21 96.78 o 29 3 1 143.12 361.53 145.34 o 31 3 1 226.42 291.13 140.88 o 33 3 1 3.92 314.40 271.95 o -32 4 1 243.40 212.31 277.26 o -30 4 1 1825.75 1852.93 391.09 o -28 4 1 1.21 91.47 138.13 o -26 4 1 2035.11 1602.45 219.18 o -24 4 1 80.87 31.80 95.96 o -22 4 1 4035.31 4657.51 305.86 o -20 4 1 108.44 139.37 79.73 o -18 4 1 570.78 594.60 101.74 o -16 4 1 1119.25 1223.56 144.85 o -14 4 1 3567.34 3870.94 213.60 o -12 4 1 2492.85 2423.93 135.52 o -10 4 1 2699.57 2497.59 150.94 o -8 4 1 5382.81 5381.83 229.34 o -6 4 1 630.96 646.79 73.71 o -4 4 1 14512.98 14095.48 343.43 o -2 4 1 4895.18 4626.36 136.05 o 0 4 1 7453.90 7267.39 220.46 o 2 4 1 2746.30 2792.04 109.87 o 4 4 1 1889.36 1825.80 90.08 o 6 4 1 21824.21 21674.50 506.24 o 8 4 1 9518.54 9443.79 260.22 o 10 4 1 2135.49 2388.21 110.46 o 12 4 1 11438.94 11639.64 450.56 o 14 4 1 184.03 84.19 48.62 o 16 4 1 4912.15 4740.39 253.34 o 18 4 1 34.49 402.93 134.26 o 20 4 1 194.37 140.17 63.05 o 22 4 1 88.81 117.44 81.61 o 24 4 1 4815.79 5169.65 362.90 o 26 4 1 14.44 51.53 60.81 o 28 4 1 1754.55 1763.44 178.10 o 30 4 1 97.07 170.04 190.43 o 32 4 1 451.83 395.12 245.91 o -31 5 1 79.15 -79.10 158.63 o -29 5 1 59.48 114.87 100.73 o -27 5 1 431.35 723.29 230.92 o -25 5 1 448.50 411.41 105.74 o -23 5 1 263.41 285.17 134.94 o -21 5 1 40.18 104.58 85.29 o -19 5 1 309.55 359.74 89.48 o -17 5 1 1845.08 1764.08 140.40 o -15 5 1 3279.99 3552.52 214.52 o -13 5 1 1682.80 1694.09 107.28 o -11 5 1 2648.09 2894.08 144.11 o -9 5 1 913.94 790.25 77.67 o -7 5 1 5891.23 5974.08 296.07 o -5 5 1 285.98 238.57 59.75 o -3 5 1 2946.19 2917.78 245.16 o -1 5 1 119.81 141.64 60.99 o 1 5 1 7735.16 7774.87 335.43 o 3 5 1 2976.13 2725.73 142.51 o 5 5 1 5226.29 5583.77 224.24 o 7 5 1 6273.80 6584.18 377.86 o 9 5 1 1505.07 1674.28 86.63 o 11 5 1 3289.01 3479.02 132.83 o 13 5 1 2499.78 2571.67 117.94 o 15 5 1 3265.71 3055.46 149.30 o 17 5 1 3917.60 3603.59 230.70 o 19 5 1 2355.15 2227.32 146.12 o 21 5 1 680.19 718.22 100.54 o 23 5 1 1441.77 1489.88 124.01 o 25 5 1 116.09 250.86 144.57 o 27 5 1 142.61 44.63 83.26 o 29 5 1 234.33 242.82 114.24 o 31 5 1 259.45 352.92 282.72 o -28 6 1 113.08 -87.51 122.55 o -26 6 1 240.42 276.96 133.90 o -24 6 1 1395.28 1315.29 177.81 o -22 6 1 192.80 260.28 110.38 o -20 6 1 179.91 33.53 80.27 o -18 6 1 81.84 164.30 75.55 o -16 6 1 311.19 336.47 71.12 o -14 6 1 184.07 211.65 67.65 o -12 6 1 144.29 313.74 71.20 o -10 6 1 166.69 141.03 80.53 o -8 6 1 1343.77 1181.44 95.66 o -6 6 1 18.65 31.31 59.20 o -4 6 1 491.23 614.56 104.59 o -2 6 1 2205.16 2233.12 154.93 o 0 6 1 2013.12 1672.54 132.48 o 2 6 1 90.13 440.55 87.07 o 4 6 1 245.49 286.66 89.98 o 6 6 1 22.07 18.11 53.65 o 8 6 1 58.91 173.11 65.78 o 10 6 1 143.72 169.24 70.67 o 12 6 1 114.59 141.11 64.26 o 14 6 1 209.75 342.38 56.14 o 16 6 1 6.43 61.77 61.98 o 18 6 1 155.69 278.44 127.68 o 20 6 1 708.32 539.42 75.74 o 22 6 1 90.90 116.13 68.82 o 24 6 1 213.46 252.57 172.69 o 26 6 1 355.54 265.88 94.79 o 28 6 1 88.25 198.92 112.19 o -25 7 1 19.41 23.42 125.96 o -23 7 1 559.41 614.60 177.10 o -21 7 1 310.62 85.96 102.41 o -19 7 1 2421.03 1708.85 276.25 o -17 7 1 322.00 289.69 78.92 o -15 7 1 1028.08 1057.46 123.17 o -13 7 1 388.59 376.49 74.29 o -11 7 1 430.55 524.91 100.72 o -9 7 1 314.54 533.78 106.98 o -7 7 1 263.50 245.79 83.74 o -5 7 1 93.02 78.78 75.18 o -3 7 1 1488.79 1541.81 132.37 o -1 7 1 0.07 223.11 83.80 o 1 7 1 13.17 -0.35 72.65 o 3 7 1 317.29 413.75 84.24 o 5 7 1 426.90 550.04 87.61 o 7 7 1 6.65 119.03 66.94 o 9 7 1 3896.69 3862.19 280.43 o 11 7 1 5.83 77.57 78.46 o 13 7 1 1017.16 1260.61 129.81 o 15 7 1 513.85 320.66 83.31 o 17 7 1 698.50 971.51 191.93 o 19 7 1 125.16 263.99 101.18 o 21 7 1 1310.71 1483.10 288.99 o 23 7 1 219.78 1058.07 288.44 o 25 7 1 1166.57 829.88 426.66 o -20 8 1 58.35 54.70 263.50 o -18 8 1 405.70 670.39 405.13 o -16 8 1 152.34 159.76 242.37 o -14 8 1 707.02 512.71 185.81 o -12 8 1 1012.61 485.79 169.48 o -10 8 1 213.70 255.47 142.53 o -8 8 1 732.10 1016.94 162.92 o -6 8 1 255.68 73.51 96.98 o -4 8 1 862.76 1051.88 214.29 o -2 8 1 104.96 130.97 115.64 o 0 8 1 541.51 373.08 198.40 o 2 8 1 394.94 543.96 132.92 o 4 8 1 575.52 529.13 119.69 o 6 8 1 8.62 -10.73 100.61 o 8 8 1 6.06 150.63 82.58 o 10 8 1 50.63 97.54 145.18 o 12 8 1 92.73 148.60 169.26 o 14 8 1 1111.87 880.97 375.27 o 16 8 1 48.41 396.40 371.59 o 18 8 1 283.18 527.54 322.52 o 20 8 1 164.42 236.10 245.64 o -15 9 1 2.54 208.56 356.87 o -13 9 1 1.34 -281.63 281.63 o -11 9 1 54.13 17.99 253.55 o -9 9 1 51.70 -164.12 253.82 o -7 9 1 86.10 178.30 256.82 o -5 9 1 44.32 -147.76 147.76 o -3 9 1 139.26 280.14 204.60 o -1 9 1 103.40 -178.15 178.15 o 1 9 1 0.28 245.64 262.00 o 3 9 1 8.39 -7.36 338.33 o 5 9 1 330.61 532.72 354.15 o 7 9 1 3.52 544.44 382.77 o 9 9 1 5.65 -106.05 246.46 o 11 9 1 74.28 138.77 239.91 o 13 9 1 135.82 24.81 226.01 o 15 9 1 8.91 433.75 230.37 o -36 0 2 268.47 163.03 259.54 o -34 0 2 3014.13 3670.95 748.37 o -32 0 2 1.03 192.75 214.83 o -30 0 2 5898.76 6454.77 816.80 o -28 0 2 6260.79 7295.01 964.29 o -26 0 2 1491.33 1634.31 218.98 o -24 0 2 1045.91 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