#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:03:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181217 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229612.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_2229612_Fobs loop_ _publ_author_name 'Liu, Lin' _publ_section_title ; [N'-(3,5-Diiodo-2-oxidobenzylidene-\kO)-4-methylbenzohydrazidato-\k^2^N',O](methanol-\kO)(methanolato-\kO)oxidovanadium(V) ; _journal_coeditor_code CV5063 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m482 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.857 _cell_angle_beta 84.777 _cell_angle_gamma 85.286 _cell_length_a 7.8901 _cell_length_b 10.0299 _cell_length_c 13.6278 _exptl_crystal_F_000 604.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file cv5063Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.29 _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' 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 11182.96 10974.35 217.94 o 2 0 0 5194.14 5186.86 110.10 o 3 0 0 1316.17 1336.85 34.43 o 4 0 0 0.98 0.87 6.09 o 5 0 0 1959.85 1929.04 53.36 o 6 0 0 1465.48 1539.87 41.07 o 7 0 0 153.96 161.86 59.70 o 8 0 0 25.95 30.39 14.90 o -8 1 0 44.52 35.47 16.44 o -7 1 0 784.21 899.88 41.27 o -6 1 0 0.49 8.62 9.70 o -5 1 0 1315.26 1235.37 47.17 o -4 1 0 9622.84 9972.67 129.93 o -3 1 0 9386.24 9544.09 160.04 o -2 1 0 18743.86 18598.58 243.94 o -1 1 0 22901.47 21341.00 362.96 o 0 1 0 734.43 799.07 17.11 o 1 1 0 9269.67 9340.36 109.72 o 2 1 0 2013.21 1975.39 41.21 o 3 1 0 56.76 72.30 10.01 o 4 1 0 2863.56 2842.36 64.28 o 5 1 0 495.52 511.60 27.90 o 6 1 0 0.54 1.78 18.58 o 7 1 0 1.35 -0.91 10.41 o 8 1 0 181.23 175.14 24.09 o -8 2 0 3.81 -8.21 12.33 o -7 2 0 529.99 482.67 31.43 o -6 2 0 4424.01 4314.47 95.45 o -5 2 0 4611.27 4641.14 94.69 o -4 2 0 4114.67 4299.23 84.56 o -3 2 0 1358.55 1412.57 78.84 o -2 2 0 158.93 140.68 11.13 o -1 2 0 271.03 299.04 13.53 o 0 2 0 15964.38 14554.77 204.91 o 1 2 0 886.73 1017.40 20.54 o 2 2 0 1878.97 1975.23 34.41 o 3 2 0 367.18 345.05 26.19 o 4 2 0 741.05 766.14 34.92 o 5 2 0 49.75 43.99 12.33 o 6 2 0 155.40 144.55 20.16 o 7 2 0 1165.48 1210.83 65.33 o 8 2 0 409.76 350.85 51.81 o -8 3 0 128.71 130.20 23.67 o -7 3 0 1318.01 1348.50 119.39 o -6 3 0 244.46 286.57 25.08 o -5 3 0 109.19 131.80 17.11 o -4 3 0 3.11 1.13 7.76 o -3 3 0 407.84 426.37 21.57 o -2 3 0 677.34 684.17 25.40 o -1 3 0 15.21 57.06 9.91 o 0 3 0 957.79 1078.44 24.51 o 1 3 0 2101.52 2188.55 38.72 o 2 3 0 581.13 602.16 18.72 o 3 3 0 6757.82 6513.22 92.75 o 4 3 0 2280.25 2265.07 64.76 o 5 3 0 979.87 956.55 38.41 o 6 3 0 2202.76 2432.37 91.80 o 7 3 0 820.73 844.52 42.34 o 8 3 0 18.87 36.61 27.59 o -8 4 0 95.09 101.97 23.09 o -7 4 0 137.68 163.13 23.97 o -6 4 0 0.59 6.38 11.47 o -5 4 0 119.70 116.39 17.47 o -4 4 0 210.13 165.44 24.78 o -3 4 0 999.49 962.16 35.67 o -2 4 0 25.72 33.86 9.93 o -1 4 0 21.98 51.26 6.65 o 0 4 0 250.84 256.77 20.71 o 1 4 0 5814.91 5835.68 85.56 o 2 4 0 17225.36 16884.02 208.48 o 3 4 0 5556.22 5531.44 85.14 o 4 4 0 1589.94 1507.21 43.18 o 5 4 0 388.26 467.23 29.32 o 6 4 0 547.90 640.00 54.35 o 7 4 0 296.39 293.24 29.79 o 8 4 0 193.29 240.47 49.00 o -8 5 0 155.45 122.87 57.44 o -7 5 0 10.86 22.44 16.09 o -6 5 0 34.78 42.51 15.81 o -5 5 0 389.96 480.73 52.94 o -4 5 0 1349.11 1409.65 65.33 o -3 5 0 973.06 957.30 39.29 o -2 5 0 4263.05 4372.29 205.55 o -1 5 0 5042.60 4961.39 78.06 o 0 5 0 12376.83 12544.14 164.36 o 1 5 0 15063.91 14373.86 245.37 o 2 5 0 2652.48 2741.45 54.26 o 3 5 0 25.85 6.81 6.67 o 4 5 0 11.14 11.91 8.08 o 5 5 0 258.89 277.64 38.89 o 6 5 0 1189.14 1204.23 62.79 o 7 5 0 224.01 374.11 33.20 o 8 5 0 26.07 46.74 34.35 o -8 6 0 6.13 16.31 18.00 o -7 6 0 1.03 -7.00 13.22 o -6 6 0 0.15 7.60 13.14 o -5 6 0 61.47 41.10 16.50 o -4 6 0 2960.78 2916.61 81.54 o -3 6 0 5408.41 5379.11 117.19 o -2 6 0 2909.64 2776.37 75.12 o -1 6 0 3008.33 3054.30 59.19 o 0 6 0 3443.53 3462.90 65.57 o 1 6 0 340.57 299.25 23.94 o 2 6 0 2463.05 2402.08 71.32 o 3 6 0 59.26 51.33 11.61 o 4 6 0 142.37 148.96 16.27 o 5 6 0 26.83 44.50 12.47 o 6 6 0 52.26 78.64 19.33 o 7 6 0 15.62 20.78 16.25 o 8 6 0 46.92 43.93 35.48 o -7 7 0 1.45 -3.29 15.28 o -6 7 0 419.95 399.60 37.90 o -5 7 0 1361.69 1539.44 62.70 o -4 7 0 1198.03 1393.28 79.12 o -3 7 0 450.22 452.33 111.51 o -2 7 0 46.05 29.55 15.07 o -1 7 0 39.61 26.86 13.93 o 0 7 0 716.37 659.83 29.02 o 1 7 0 1101.70 953.93 35.53 o 2 7 0 252.05 263.06 34.13 o 3 7 0 957.98 1060.68 38.20 o 4 7 0 244.99 235.27 22.67 o 5 7 0 763.31 704.73 33.25 o 6 7 0 89.79 35.00 13.61 o 7 7 0 220.34 148.37 26.24 o 8 7 0 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0 643.20 687.65 47.34 o 2 10 0 1742.45 1852.09 59.54 o 3 10 0 4.21 6.51 15.19 o 4 10 0 284.30 256.72 28.09 o 5 10 0 112.06 99.77 22.35 o 6 10 0 10.63 7.46 17.34 o -4 11 0 62.95 76.91 25.68 o -3 11 0 597.95 642.19 57.16 o -2 11 0 524.19 579.17 50.46 o -1 11 0 5.47 18.94 17.09 o 0 11 0 9.60 2.36 18.13 o 1 11 0 46.52 79.01 23.95 o 2 11 0 225.36 220.91 33.61 o 3 11 0 577.96 551.54 39.56 o 4 11 0 0.22 6.47 18.25 o 5 11 0 16.99 9.17 18.22 o -1 12 0 120.94 203.08 35.60 o 0 12 0 0.45 24.28 23.51 o 1 12 0 8.99 17.89 22.46 o 2 12 0 105.19 79.87 28.07 o 3 12 0 0.32 -4.32 21.30 o -2 -12 1 45.58 50.88 25.70 o -1 -12 1 342.48 375.00 68.42 o 0 -12 1 380.04 301.41 39.37 o 1 -12 1 88.97 38.28 21.37 o -5 -11 1 483.94 545.84 49.95 o -4 -11 1 642.29 560.88 132.91 o -3 -11 1 142.12 201.61 26.43 o -2 -11 1 123.30 111.24 27.22 o -1 -11 1 325.94 245.28 34.84 o 0 -11 1 0.66 -11.70 14.56 o 1 -11 1 387.23 496.23 46.41 o 2 -11 1 213.60 224.47 36.21 o 3 -11 1 9.92 12.46 20.42 o -6 -10 1 151.45 157.86 31.52 o -5 -10 1 307.68 270.44 35.63 o -4 -10 1 237.22 233.29 42.80 o -3 -10 1 13.05 -4.93 15.60 o -2 -10 1 60.40 12.39 19.35 o -1 -10 1 225.17 198.77 30.65 o 0 -10 1 841.21 920.91 92.08 o 1 -10 1 351.14 367.69 53.78 o 2 -10 1 9.00 6.46 18.27 o 3 -10 1 33.65 28.39 34.63 o 4 -10 1 195.88 254.78 39.14 o 5 -10 1 16.47 33.79 21.68 o -6 -9 1 324.34 248.10 32.76 o -5 -9 1 177.21 192.40 25.35 o -4 -9 1 7.23 9.17 15.43 o -3 -9 1 4.81 1.27 14.37 o -2 -9 1 963.21 985.08 50.72 o -1 -9 1 854.93 824.44 46.19 o 0 -9 1 5.41 3.44 14.27 o 1 -9 1 2.54 -9.76 13.21 o 2 -9 1 326.82 328.57 35.42 o 3 -9 1 524.28 553.29 158.53 o 4 -9 1 444.45 480.31 43.84 o 5 -9 1 17.83 44.33 22.58 o 6 -9 1 105.88 155.55 59.13 o -6 -8 1 119.85 115.11 21.12 o -5 -8 1 267.81 236.67 24.71 o -4 -8 1 215.55 247.98 23.97 o -3 -8 1 0.03 -5.93 10.04 o -2 -8 1 88.87 89.19 16.63 o -1 -8 1 105.73 110.50 21.88 o 0 -8 1 134.03 126.72 22.29 o 1 -8 1 2420.40 2417.45 77.63 o 2 -8 1 2279.95 2454.67 170.64 o 3 -8 1 700.21 723.10 44.10 o 4 -8 1 6.40 -1.26 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