#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201490.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_2201490_Fobs loop_ _publ_author_name 'Raishbrook, Sara L.' 'Turner, Peter' 'Codd, Rachel' _publ_section_title ; A potential synthon for models of vanadium haloperoxidase: (3,5-dimethylpyrazole)bis[2-hydroxy-2-methylbutanoato(1--)]oxovanadium(IV) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m737 _journal_page_last m739 _journal_volume 58 _journal_year 2002 _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 114.215 _cell_angle_gamma 90.000 _cell_length_a 20.9903 _cell_length_b 10.1397 _cell_length_c 20.2397 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file fl6006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rc1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.00 _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 4 0 0 64674.47 74022.54 1055.17 o 6 0 0 12892.16 15226.93 183.20 o 8 0 0 28868.58 33679.28 343.50 o 10 0 0 1084.79 1176.72 19.38 o 12 0 0 6500.16 7178.36 72.22 o 14 0 0 3887.52 3514.31 49.32 o 16 0 0 4140.55 4389.81 59.89 o 18 0 0 15121.04 14883.42 163.83 o 20 0 0 1376.34 1442.72 47.56 o 22 0 0 597.64 616.55 36.99 o 24 0 0 975.35 609.50 54.61 o 1 1 0 33206.02 36230.02 308.27 o 3 1 0 26.63 86.32 5.28 o 5 1 0 10918.64 13053.17 121.55 o 7 1 0 1123.45 803.27 14.09 o 9 1 0 66.98 8.81 5.28 o 11 1 0 2636.18 3309.97 33.47 o 13 1 0 3696.24 3327.59 42.28 o 15 1 0 538.99 563.70 15.85 o 17 1 0 4292.47 4287.64 49.32 o 19 1 0 6.45 3.52 10.57 o 21 1 0 811.31 790.94 24.66 o 23 1 0 801.13 734.57 24.66 o 25 1 0 30.28 22.90 36.99 o 0 2 0 54680.41 54807.44 642.97 o 4 2 0 430.37 376.97 12.33 o 6 2 0 2709.37 2813.21 31.71 o 8 2 0 19820.58 23421.71 218.43 o 10 2 0 1740.11 1647.06 24.66 o 12 2 0 4037.28 3715.13 44.04 o 14 2 0 749.94 1088.64 22.90 o 16 2 0 1730.41 1590.69 31.71 o 18 2 0 288.41 266.00 15.85 o 20 2 0 738.88 687.01 22.90 o 22 2 0 254.57 266.00 17.62 o 24 2 0 45.20 -15.85 15.85 o 1 3 0 23978.96 26837.38 239.57 o 3 3 0 41655.89 47181.64 401.64 o 5 3 0 2599.97 2776.22 35.23 o 7 3 0 21007.67 22657.19 214.91 o 9 3 0 3930.37 4107.96 45.80 o 11 3 0 1587.94 1766.85 26.42 o 13 3 0 561.01 641.21 17.62 o 15 3 0 599.37 574.27 21.14 o 17 3 0 2917.33 2980.56 56.37 o 19 3 0 185.41 202.58 19.38 o 21 3 0 725.97 720.48 24.66 o 23 3 0 1441.59 1324.69 33.47 o 0 4 0 17846.50 16275.06 197.29 o 2 4 0 4387.26 5136.71 52.85 o 4 4 0 10849.81 9006.86 88.08 o 6 4 0 19945.92 20761.75 216.67 o 8 4 0 83.51 192.01 10.57 o 10 4 0 8122.25 7366.85 77.51 o 12 4 0 730.70 780.37 22.90 o 14 4 0 42.78 26.42 10.57 o 16 4 0 2541.71 2383.39 42.28 o 18 4 0 1261.16 1153.82 35.23 o 20 4 0 5712.43 5547.15 91.60 o 22 4 0 147.35 116.26 21.14 o 1 5 0 3591.45 2392.20 26.42 o 3 5 0 2965.49 3170.81 36.99 o 5 5 0 287.42 195.53 10.57 o 7 5 0 1717.83 1733.38 28.18 o 9 5 0 586.44 591.88 19.38 o 11 5 0 2284.11 2351.68 38.75 o 13 5 0 331.32 236.05 15.85 o 15 5 0 75.63 56.37 12.33 o 17 5 0 60.45 112.74 15.85 o 19 5 0 16.20 7.05 17.62 o 21 5 0 1058.21 993.52 38.75 o 0 6 0 24276.56 26289.53 317.08 o 2 6 0 0.15 -7.05 7.05 o 4 6 0 1550.05 1650.58 24.66 o 6 6 0 4694.07 5341.05 59.89 o 8 6 0 363.39 345.27 15.85 o 10 6 0 27.64 19.38 10.57 o 12 6 0 842.88 930.10 26.42 o 14 6 0 76.32 5.28 12.33 o 16 6 0 0.47 -12.33 12.33 o 18 6 0 132.13 82.79 15.85 o 20 6 0 162.19 121.55 21.14 o 1 7 0 4637.50 4685.75 59.89 o 3 7 0 6732.96 6427.94 70.46 o 5 7 0 66.68 49.32 8.81 o 7 7 0 2919.92 2446.81 42.28 o 9 7 0 350.73 424.54 19.38 o 11 7 0 134.98 172.63 15.85 o 13 7 0 977.91 981.19 28.18 o 15 7 0 220.38 209.63 17.62 o 17 7 0 2090.01 1902.49 40.52 o 19 7 0 0.20 -15.85 15.85 o 0 8 0 4883.70 4576.53 86.32 o 2 8 0 1148.15 1275.37 29.95 o 4 8 0 1395.23 1167.91 24.66 o 6 8 0 108.40 179.68 15.85 o 8 8 0 2705.27 2668.76 45.80 o 10 8 0 1121.61 1499.09 33.47 o 12 8 0 1.14 -14.09 14.09 o 14 8 0 2467.78 2453.85 45.80 o 16 8 0 1046.33 914.25 31.71 o 18 8 0 799.35 914.25 31.71 o 20 8 0 1183.31 1319.41 84.55 o 1 9 0 125.86 162.06 15.85 o 3 9 0 992.45 1028.75 28.18 o 5 9 0 0.47 -14.09 14.09 o 7 9 0 437.56 354.07 21.14 o 9 9 0 32.73 19.38 14.09 o 11 9 0 126.38 126.83 17.62 o 13 9 0 22.53 -15.85 15.85 o 15 9 0 16.06 -15.85 15.85 o 17 9 0 33.51 28.18 19.38 o 0 10 0 1038.70 810.32 38.75 o 2 10 0 43.20 28.18 14.09 o 4 10 0 618.43 572.51 28.18 o 6 10 0 17.31 -17.62 17.62 o 8 10 0 9.99 8.81 17.62 o 10 10 0 74.67 61.65 15.85 o 12 10 0 145.90 65.18 17.62 o 14 10 0 126.46 112.74 19.38 o 16 10 0 40.93 31.71 36.99 o 1 11 0 1001.72 1034.04 31.71 o 3 11 0 1166.00 1592.45 44.04 o 5 11 0 23.36 -1.76 19.38 o 7 11 0 369.33 354.07 26.42 o 9 11 0 8.44 -19.38 19.38 o 11 11 0 224.68 200.82 24.66 o 13 11 0 2.23 -19.38 19.38 o 0 12 0 1490.11 1250.71 51.09 o 2 12 0 9.26 -12.33 21.14 o 4 12 0 211.66 114.50 22.90 o 6 12 0 356.13 338.22 28.18 o 8 12 0 149.29 107.46 24.66 o 1 13 0 37.84 -3.52 22.90 o 3 13 0 0.07 -45.80 45.80 o -25 1 1 1036.81 1041.08 68.70 o -23 1 1 231.17 221.96 17.62 o -21 1 1 897.79 813.84 24.66 o -19 1 1 2137.00 2085.69 31.71 o -17 1 1 4.69 3.52 8.81 o -15 1 1 8657.48 8325.14 98.65 o -13 1 1 7981.84 7863.61 68.70 o -11 1 1 6693.29 6389.18 59.89 o -9 1 1 15746.87 19236.24 149.73 o -7 1 1 301.04 343.50 8.81 o -5 1 1 5799.20 7319.28 70.46 o -3 1 1 4114.21 4462.03 44.04 o -1 1 1 149190.44 157740.73 1530.80 o 1 1 1 8672.95 9464.87 75.75 o 3 1 1 56319.19 59479.10 495.00 o 5 1 1 8043.53 8802.52 84.55 o 7 1 1 15739.47 16697.83 156.78 o 9 1 1 752.10 903.68 17.62 o 11 1 1 55.42 28.18 7.05 o 13 1 1 6092.59 5897.71 65.18 o 15 1 1 345.09 361.12 14.09 o 17 1 1 9311.13 8950.49 86.32 o 19 1 1 979.23 1042.84 22.90 o 21 1 1 577.97 623.59 22.90 o 23 1 1 622.17 472.10 28.18 o -24 2 1 1275.42 1215.48 31.71 o -22 2 1 1241.76 1247.18 29.95 o -20 2 1 8.17 -10.57 10.57 o -18 2 1 3494.74 3741.55 56.37 o -16 2 1 1400.89 1141.49 24.66 o -14 2 1 7115.40 7437.31 79.27 o -12 2 1 936.36 917.77 19.38 o -10 2 1 4331.39 3850.77 44.04 o -8 2 1 34837.71 35724.45 329.41 o -6 2 1 4418.96 4652.28 51.09 o -4 2 1 44192.27 47105.90 428.06 o -2 2 1 3232.10 3648.19 36.99 o 0 2 1 21441.10 20104.69 170.87 o 2 2 1 24618.34 30275.94 243.10 o 4 2 1 625.97 803.27 12.33 o 6 2 1 14.78 112.74 7.05 o 8 2 1 2177.85 2552.50 31.71 o 10 2 1 11870.45 12757.22 125.07 o 12 2 1 1139.74 998.80 19.38 o 14 2 1 13116.00 13118.34 132.12 o 16 2 1 1925.65 2101.54 38.75 o 18 2 1 0.28 -7.05 8.81 o 20 2 1 1913.06 1796.79 35.23 o 22 2 1 2489.92 2170.24 40.52 o 24 2 1 7.66 -29.95 29.95 o -23 3 1 178.84 239.57 19.38 o -21 3 1 2636.53 2638.82 56.37 o -19 3 1 0.58 5.28 14.09 o -17 3 1 1848.60 1592.45 33.47 o -15 3 1 461.98 424.54 17.62 o -13 3 1 2196.79 1893.68 28.18 o -11 3 1 1956.25 1907.77 28.18 o -9 3 1 475.94 609.50 22.90 o -7 3 1 23414.44 27987.68 288.90 o -5 3 1 1155.09 1009.37 19.38 o -3 3 1 15542.71 16467.07 169.11 o -1 3 1 1068.02 583.08 10.57 o 1 3 1 10943.64 12612.77 107.46 o 3 3 1 3259.75 2531.36 26.42 o 5 3 1 28942.07 31496.71 246.62 o 7 3 1 2018.42 1777.42 24.66 o 9 3 1 15001.70 17601.51 167.35 o 11 3 1 8253.88 9392.64 95.12 o 13 3 1 36.49 10.57 8.81 o 15 3 1 36.98 -1.76 10.57 o 17 3 1 662.59 602.45 26.42 o 19 3 1 2672.70 2624.73 54.61 o 21 3 1 106.41 72.22 14.09 o 23 3 1 1366.58 1203.15 31.71 o -22 4 1 0.29 -1.76 17.62 o -20 4 1 59.86 24.66 17.62 o -18 4 1 216.90 218.43 17.62 o -16 4 1 207.56 200.82 15.85 o -14 4 1 4200.38 3977.60 56.37 o -12 4 1 77.47 75.75 10.57 o -10 4 1 2677.98 2940.04 42.28 o -8 4 1 4262.45 4407.43 54.61 o -6 4 1 2245.37 2630.01 28.18 o -4 4 1 63.23 137.40 8.81 o -2 4 1 10573.60 11814.79 103.93 o 0 4 1 6906.67 9375.03 77.51 o 2 4 1 29.05 22.90 3.52 o 4 4 1 707.04 641.21 12.33 o 6 4 1 0.79 -1.76 7.05 o 8 4 1 214.28 336.46 14.09 o 10 4 1 1213.52 1213.72 22.90 o 12 4 1 2630.14 2568.36 40.52 o 14 4 1 1975.15 1861.97 35.23 o 16 4 1 251.39 211.39 15.85 o 18 4 1 212.68 220.20 21.14 o 20 4 1 17.37 22.90 17.62 o 22 4 1 388.05 424.54 22.90 o -21 5 1 1118.16 1116.83 38.75 o -19 5 1 481.11 537.28 24.66 o -17 5 1 112.18 82.79 14.09 o -15 5 1 1078.27 1159.11 28.18 o -13 5 1 1894.03 2022.27 36.99 o -11 5 1 6278.88 6308.15 77.51 o -9 5 1 28.01 14.09 8.81 o -7 5 1 26914.48 27695.26 236.05 o -5 5 1 10404.45 10505.95 95.12 o -3 5 1 2734.62 3996.98 40.52 o -1 5 1 15614.26 16007.30 128.59 o 1 5 1 390.50 202.58 7.05 o 3 5 1 587.61 406.92 12.33 o 5 5 1 4281.23 4925.32 52.85 o 7 5 1 744.57 623.59 19.38 o 9 5 1 11769.12 11705.57 130.36 o 11 5 1 2705.39 2635.29 42.28 o 13 5 1 1344.76 1152.06 28.18 o 15 5 1 1.26 14.09 12.33 o 17 5 1 1228.21 1411.01 33.47 o 19 5 1 791.49 653.54 31.71 o 21 5 1 271.46 283.61 26.42 o -22 6 1 1958.01 1758.04 84.55 o -20 6 1 111.82 93.36 19.38 o -18 6 1 619.56 607.74 24.66 o -16 6 1 114.13 82.79 14.09 o -14 6 1 1291.93 1595.97 35.23 o -12 6 1 46.75 88.08 12.33 o -10 6 1 604.34 568.98 21.14 o -8 6 1 10031.04 9887.64 112.74 o -6 6 1 3031.33 2836.11 36.99 o -4 6 1 3838.31 3320.54 40.52 o -2 6 1 818.68 1026.99 15.85 o 0 6 1 906.78 706.39 17.62 o 2 6 1 8895.22 9216.49 93.36 o 4 6 1 29.59 29.95 7.05 o 6 6 1 3375.51 3528.41 42.28 o 8 6 1 3292.87 3361.06 49.32 o 10 6 1 4787.13 4777.35 63.42 o 12 6 1 1292.28 1150.30 28.18 o 14 6 1 830.55 750.42 24.66 o 16 6 1 879.92 905.44 28.18 o 18 6 1 75.42 3.52 15.85 o 20 6 1 1046.39 967.10 38.75 o -19 7 1 37.08 36.99 15.85 o -17 7 1 2.96 3.52 14.09 o -15 7 1 1675.36 1763.32 38.75 o -13 7 1 950.80 834.98 26.42 o -11 7 1 2292.91 2179.05 40.52 o -9 7 1 0.22 -10.57 10.57 o -7 7 1 341.81 419.25 19.38 o -5 7 1 148.03 177.92 12.33 o -3 7 1 1401.96 1678.77 29.95 o -1 7 1 594.93 500.28 17.62 o 1 7 1 321.28 366.40 14.09 o 3 7 1 7190.07 6776.72 72.22 o 5 7 1 1050.23 1224.28 22.90 o 7 7 1 4580.77 4495.50 61.65 o 9 7 1 68.54 139.16 14.09 o 11 7 1 24.13 8.81 12.33 o 13 7 1 614.43 651.78 24.66 o 15 7 1 1062.43 870.21 28.18 o 17 7 1 151.02 174.39 19.38 o 19 7 1 159.35 147.97 21.14 o -20 8 1 8.46 -17.62 45.80 o -18 8 1 1355.55 1280.65 36.99 o -16 8 1 90.33 24.66 15.85 o -14 8 1 6.93 12.33 15.85 o -12 8 1 1019.83 893.11 28.18 o -10 8 1 22.97 28.18 14.09 o -8 8 1 2646.84 2314.69 42.28 o -6 8 1 2111.83 1685.81 29.95 o -4 8 1 2440.49 2712.80 38.75 o -2 8 1 63.80 98.65 12.33 o 0 8 1 435.83 359.36 17.62 o 2 8 1 4388.71 4021.64 56.37 o 4 8 1 154.52 153.26 12.33 o 6 8 1 350.29 408.68 19.38 o 8 8 1 267.69 188.49 15.85 o 10 8 1 1072.02 975.90 28.18 o 12 8 1 963.05 1062.22 31.71 o 14 8 1 888.56 916.01 29.95 o 16 8 1 185.55 193.77 19.38 o 18 8 1 0.75 -12.33 17.62 o 20 8 1 559.05 709.91 70.46 o -17 9 1 61.56 7.05 17.62 o -15 9 1 742.45 775.09 29.95 o -13 9 1 24.94 5.28 15.85 o -11 9 1 4339.48 4867.19 70.46 o -9 9 1 238.74 225.48 17.62 o -7 9 1 3495.66 3693.99 56.37 o -5 9 1 6.30 -12.33 12.33 o -3 9 1 408.37 484.43 21.14 o -1 9 1 839.98 759.23 24.66 o 1 9 1 2312.66 2112.11 38.75 o 3 9 1 3059.14 2557.79 44.04 o 5 9 1 1845.41 1913.05 44.04 o 7 9 1 592.34 683.49 24.66 o 9 9 1 3373.35 3295.88 54.61 o 11 9 1 1874.22 1562.50 36.99 o 13 9 1 768.17 843.79 29.95 o 15 9 1 272.25 429.82 24.66 o 17 9 1 610.03 651.78 29.95 o -16 10 1 446.80 415.73 29.95 o -14 10 1 34.56 44.04 17.62 o -12 10 1 370.98 227.24 21.14 o -10 10 1 338.17 315.32 21.14 o -8 10 1 396.05 292.42 24.66 o -6 10 1 459.59 422.77 24.66 o -4 10 1 3760.02 3644.67 65.18 o -2 10 1 449.23 382.26 21.14 o 0 10 1 112.91 118.02 15.85 o 2 10 1 2918.95 3244.79 52.85 o 4 10 1 87.08 98.65 19.38 o 6 10 1 1098.63 1164.39 36.99 o 8 10 1 509.96 387.54 26.42 o 10 10 1 1082.96 893.11 29.95 o 12 10 1 8.05 -14.09 15.85 o 14 10 1 309.65 338.22 24.66 o 16 10 1 3.48 51.09 40.52 o -15 11 1 39.18 -1.76 40.52 o -13 11 1 9.30 -19.38 19.38 o -11 11 1 14.44 10.57 21.14 o -9 11 1 5.34 3.52 19.38 o -7 11 1 127.04 54.61 19.38 o -5 11 1 254.48 170.87 22.90 o -3 11 1 781.50 641.21 31.71 o -1 11 1 312.16 308.27 21.14 o 1 11 1 71.49 68.70 17.62 o 3 11 1 75.65 109.22 21.14 o 5 11 1 40.88 3.52 19.38 o 7 11 1 0.11 -8.81 19.38 o 9 11 1 47.91 84.55 21.14 o 11 11 1 1.58 -19.38 19.38 o -10 12 1 121.69 195.53 42.28 o -8 12 1 188.22 102.17 24.66 o -6 12 1 810.01 695.82 35.23 o -4 12 1 175.80 287.13 26.42 o -2 12 1 140.69 45.80 22.90 o 0 12 1 316.47 412.21 24.66 o 2 12 1 968.02 1085.12 40.52 o 4 12 1 1.03 0.00 21.14 o 6 12 1 474.58 597.17 33.47 o 8 12 1 123.36 119.79 24.66 o -5 13 1 140.36 225.48 52.85 o -3 13 1 308.11 246.62 35.23 o -1 13 1 456.30 422.77 35.23 o 1 13 1 13.18 8.81 28.18 o 3 13 1 471.51 380.50 38.75 o -24 0 2 590.10 625.35 52.85 o -22 0 2 1293.21 940.67 42.28 o -20 0 2 476.01 465.05 21.14 o -18 0 2 1680.61 1664.67 33.47 o -16 0 2 11272.08 12110.73 133.88 o -14 0 2 15875.71 19058.33 177.92 o -12 0 2 8353.73 6910.60 70.46 o -10 0 2 1355.12 1699.91 29.95 o -8 0 2 16197.29 16146.47 195.53 o -6 0 2 16134.75 18022.53 216.67 o -2 0 2 160000.05 173918.89 2589.49 o 0 0 2 10834.38 10875.88 165.59 o 2 0 2 136322.77 158882.20 1400.44 o 4 0 2 13430.22 12855.87 123.31 o 6 0 2 962.21 1539.60 17.62 o 8 0 2 164.69 398.11 10.57 o 10 0 2 3794.36 4657.57 63.42 o 12 0 2 3907.22 4708.65 58.13 o 14 0 2 112.37 126.83 12.33 o 16 0 2 18359.77 18566.85 197.29 o 18 0 2 600.24 780.37 35.23 o 20 0 2 2591.28 2785.03 70.46 o 22 0 2 963.23 1092.17 47.56 o -25 1 2 197.41 267.76 26.42 o -23 1 2 72.96 63.42 14.09 o -21 1 2 211.52 255.43 15.85 o -19 1 2 2676.16 2896.01 38.75 o -17 1 2 32.64 70.46 10.57 o -15 1 2 9289.17 10137.78 86.32 o -13 1 2 5.48 15.85 5.28 o -11 1 2 664.67 560.18 10.57 o -9 1 2 7776.59 8330.42 72.22 o -7 1 2 3609.31 3223.66 26.42 o -5 1 2 14235.10 14559.30 123.31 o -3 1 2 32665.59 34618.19 297.70 o -1 1 2 16348.46 14397.24 125.07 o 1 1 2 15169.89 18265.62 147.97 o 3 1 2 900.13 901.92 15.85 o 5 1 2 7025.39 7955.21 70.46 o 7 1 2 20.02 42.28 5.28 o 9 1 2 2588.35 3355.77 38.75 o 11 1 2 2003.94 2087.45 29.95 o 13 1 2 6570.75 6568.86 59.89 o 15 1 2 3864.00 3479.08 42.28 o 17 1 2 287.45 213.15 14.09 o 19 1 2 2397.54 2423.91 35.23 o 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