#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/29/2232915.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_2232915_Fobs loop_ _publ_author_name 'Wang, Chen-Yi' 'Hu, Juan-Juan' 'Tu, Hai-Yu' 'Zhu, Pei-Fei' 'Sheng, Su-Jun' _publ_section_title ; {4-Dimethylamino-N'-[1-(2-oxidophenyl)ethylidene]benzohydrazidato}(methanolato)oxidovanadium(V) ; _journal_coeditor_code QM2035 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1836 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.317 _cell_angle_gamma 90.000 _cell_length_a 7.4670 _cell_length_b 16.7690 _cell_length_c 14.3010 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file qm2035Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 38771.00 40597.79 1172.42 o 6 0 0 273.47 280.51 43.69 o 8 0 0 0.84 -35.02 31.70 o 1 1 0 6790.02 7051.10 147.44 o 2 1 0 10878.08 11166.30 235.12 o 3 1 0 1283.07 1142.78 35.26 o 4 1 0 192.04 278.95 19.90 o 5 1 0 152.03 160.48 17.71 o 6 1 0 88.91 121.64 23.19 o 7 1 0 25.09 60.10 21.00 o 8 1 0 148.56 195.80 38.22 o 0 2 0 5433.69 5913.56 174.44 o 1 2 0 221.58 283.25 12.22 o 2 2 0 9.79 35.21 6.59 o 3 2 0 345.29 312.87 18.74 o 4 2 0 278.98 322.83 22.07 o 5 2 0 58.23 82.51 16.60 o 6 2 0 19.55 46.58 18.60 o 7 2 0 521.53 541.74 41.92 o 8 2 0 0.01 101.42 49.39 o 9 2 0 2.61 124.63 62.06 o 1 3 0 900.66 803.22 26.29 o 2 3 0 1047.92 946.14 26.42 o 3 3 0 101.43 94.47 12.15 o 5 3 0 447.65 433.48 29.01 o 6 3 0 624.40 598.28 50.55 o 7 3 0 90.14 113.63 26.32 o 8 3 0 2.58 14.11 42.85 o 9 3 0 35.59 33.39 36.96 o 0 4 0 9775.55 10427.14 307.67 o 1 4 0 6182.89 5970.41 141.91 o 3 4 0 336.95 444.88 25.86 o 4 4 0 1054.37 965.40 39.28 o 5 4 0 58.97 89.11 19.60 o 6 4 0 293.76 368.97 77.87 o 7 4 0 0.28 -5.61 22.96 o 8 4 0 12.80 23.03 28.82 o 9 4 0 8.86 49.57 36.18 o 1 5 0 238.93 218.93 15.40 o 2 5 0 359.11 333.01 20.47 o 3 5 0 0.66 27.02 7.51 o 4 5 0 450.22 554.07 28.33 o 5 5 0 438.03 468.45 41.05 o 6 5 0 194.18 185.88 26.98 o 7 5 0 43.21 56.39 21.37 o 8 5 0 23.94 62.41 33.61 o 9 5 0 27.50 73.58 45.88 o 0 6 0 158.48 153.97 16.25 o 1 6 0 3327.04 3312.30 86.23 o 2 6 0 68.07 61.09 10.26 o 3 6 0 48.14 90.13 14.77 o 4 6 0 1464.61 1319.31 51.20 o 5 6 0 0.40 -3.50 17.18 o 6 6 0 12.84 79.65 24.72 o 7 6 0 303.71 286.90 36.75 o 8 6 0 24.29 12.17 56.28 o 9 6 0 41.29 73.83 65.29 o 1 7 0 331.97 339.05 16.44 o 2 7 0 450.66 559.95 29.43 o 3 7 0 1419.33 1408.04 49.59 o 4 7 0 74.49 105.94 16.78 o 5 7 0 971.40 891.31 56.48 o 6 7 0 4.74 49.92 39.90 o 7 7 0 0.00 4.12 26.06 o 8 7 0 4.35 53.19 38.40 o 0 8 0 1811.55 1979.65 95.47 o 1 8 0 815.68 770.68 27.89 o 2 8 0 1541.94 1476.12 49.45 o 3 8 0 529.25 584.73 34.56 o 4 8 0 701.53 752.36 40.04 o 5 8 0 0.82 5.85 15.94 o 6 8 0 16.01 19.15 33.77 o 7 8 0 2.96 33.64 28.80 o 8 8 0 20.68 53.58 38.81 o 1 9 0 1436.24 1486.31 43.02 o 2 9 0 1608.95 1481.91 51.15 o 3 9 0 12.94 3.81 14.81 o 4 9 0 905.58 891.92 48.59 o 5 9 0 66.07 103.47 22.95 o 6 9 0 152.02 100.24 30.59 o 7 9 0 88.12 152.75 35.86 o 8 9 0 4.57 101.58 39.56 o 0 10 0 698.91 674.93 39.69 o 1 10 0 2578.72 2277.73 69.60 o 2 10 0 217.70 228.94 23.98 o 3 10 0 629.75 579.58 43.50 o 4 10 0 4.64 0.69 14.94 o 5 10 0 13.20 59.33 27.53 o 6 10 0 1.94 2.07 28.52 o 7 10 0 65.06 70.88 37.59 o 8 10 0 8.56 17.33 36.33 o 1 11 0 682.53 706.71 46.61 o 2 11 0 461.32 540.01 35.22 o 3 11 0 97.28 139.08 20.31 o 4 11 0 73.93 122.04 22.88 o 5 11 0 251.04 248.74 38.61 o 6 11 0 14.27 -9.69 28.86 o 7 11 0 13.68 28.09 67.56 o 8 11 0 93.44 131.73 56.22 o 0 12 0 6045.48 5729.06 240.47 o 1 12 0 5.57 7.14 15.83 o 2 12 0 175.75 174.79 24.11 o 3 12 0 132.69 148.75 24.10 o 4 12 0 559.50 613.42 55.37 o 5 12 0 26.41 9.90 22.51 o 6 12 0 111.68 110.90 39.41 o 7 12 0 0.22 36.38 39.84 o 1 13 0 28.16 61.55 20.81 o 2 13 0 1071.36 1018.03 55.28 o 3 13 0 446.00 402.93 34.07 o 4 13 0 397.33 416.33 41.21 o 5 13 0 87.48 35.84 25.98 o 6 13 0 104.16 175.82 43.44 o 7 13 0 10.96 32.73 39.90 o 0 14 0 4402.95 4153.85 191.24 o 1 14 0 411.31 393.88 37.68 o 2 14 0 1423.13 1249.02 56.35 o 3 14 0 751.20 752.68 53.21 o 4 14 0 70.39 116.54 30.63 o 5 14 0 39.86 56.87 36.73 o 6 14 0 29.88 78.63 39.87 o 1 15 0 7.24 35.21 20.05 o 2 15 0 72.31 81.25 22.01 o 3 15 0 162.50 133.96 26.51 o 4 15 0 272.07 275.79 35.15 o 5 15 0 152.31 151.44 64.17 o 6 15 0 67.62 128.64 45.25 o 0 16 0 56.06 155.79 40.84 o 1 16 0 119.31 79.82 23.66 o 2 16 0 26.34 20.59 20.51 o 3 16 0 9.35 35.03 24.40 o 4 16 0 232.91 195.75 33.57 o 5 16 0 3.68 -7.94 32.08 o 6 16 0 23.94 135.85 86.54 o 1 17 0 0.21 34.86 23.02 o 2 17 0 429.94 506.52 67.69 o 3 17 0 8.38 -16.45 24.97 o 4 17 0 151.67 180.26 36.13 o 5 17 0 2.52 -23.48 32.91 o 0 18 0 508.94 560.12 73.36 o 1 18 0 1.18 25.58 24.98 o 2 18 0 0.87 -19.77 26.42 o 3 18 0 213.62 209.25 41.56 o 4 18 0 144.07 109.95 49.99 o 5 18 0 0.34 -0.34 64.27 o 1 19 0 237.62 284.42 53.32 o 2 19 0 1.58 60.20 34.76 o 3 19 0 37.49 61.70 35.94 o 0 20 0 61.97 83.74 48.46 o 1 20 0 211.72 237.94 91.51 o 2 20 0 12.52 35.99 42.29 o 1 21 0 7.92 -28.47 34.22 o -7 0 1 159.17 137.83 40.12 o -5 0 1 33.80 1.35 14.71 o -3 0 1 7571.30 7643.74 237.34 o -1 0 1 6684.59 7019.23 214.42 o 1 0 1 21566.31 22808.30 658.88 o 3 0 1 1232.56 1028.04 46.78 o 5 0 1 40.13 37.59 19.04 o 7 0 1 446.20 477.03 62.33 o 9 0 1 0.15 8.50 69.88 o -9 1 1 24.34 61.04 60.87 o -8 1 1 0.55 73.24 57.21 o -7 1 1 54.50 37.37 22.70 o -6 1 1 699.98 633.92 38.04 o -5 1 1 61.43 96.20 16.36 o -4 1 1 114.00 92.44 13.44 o -3 1 1 651.46 712.40 32.02 o -2 1 1 4808.96 5752.03 125.33 o -1 1 1 10738.70 11113.12 229.54 o 0 1 1 3835.51 4493.64 93.46 o 1 1 1 7640.67 8106.74 183.35 o 3 1 1 611.72 642.76 37.62 o 5 1 1 1639.05 1575.56 57.80 o 6 1 1 105.42 147.56 21.27 o 7 1 1 13.37 66.29 34.21 o 8 1 1 113.95 154.01 38.66 o 9 1 1 63.50 50.50 66.99 o -9 2 1 0.02 74.81 54.58 o -8 2 1 2.42 9.86 41.49 o -7 2 1 19.94 43.28 22.92 o -6 2 1 0.76 14.94 14.87 o -5 2 1 199.03 214.49 20.76 o -4 2 1 782.82 732.03 32.69 o -3 2 1 587.79 659.45 26.54 o -2 2 1 233.30 214.88 12.22 o -1 2 1 7.35 15.81 3.37 o 0 2 1 8281.79 9120.65 188.15 o 1 2 1 782.20 754.26 20.59 o 2 2 1 394.21 538.95 21.12 o 3 2 1 347.10 402.02 22.77 o 4 2 1 192.53 268.55 24.10 o 5 2 1 149.78 191.65 19.81 o 6 2 1 323.06 353.49 32.63 o 7 2 1 42.11 38.22 21.94 o 8 2 1 95.55 45.95 31.35 o 9 2 1 3.58 117.21 46.52 o -9 3 1 22.36 91.13 58.15 o -8 3 1 1.97 48.23 28.47 o -7 3 1 64.97 77.69 32.97 o -6 3 1 451.81 392.72 47.73 o -5 3 1 650.23 671.08 46.42 o -4 3 1 11.49 12.49 9.49 o -3 3 1 365.61 367.79 26.04 o -2 3 1 557.43 519.99 19.51 o -1 3 1 6676.57 6548.48 138.90 o 0 3 1 10.37 24.28 4.09 o 1 3 1 1301.88 1282.76 30.63 o 3 3 1 546.93 536.96 23.49 o 4 3 1 13.59 22.50 11.45 o 5 3 1 1596.50 1569.12 52.48 o 6 3 1 44.88 54.73 18.48 o 7 3 1 24.01 43.30 27.78 o 8 3 1 0.82 70.37 33.94 o 9 3 1 0.09 39.62 59.34 o -9 4 1 16.76 145.03 63.08 o -8 4 1 23.76 27.15 36.71 o -7 4 1 254.92 268.37 33.82 o -6 4 1 0.75 8.56 17.11 o -5 4 1 27.17 10.50 11.14 o -4 4 1 184.57 225.35 17.64 o -3 4 1 573.20 553.78 26.19 o -2 4 1 1403.38 1270.52 35.24 o -1 4 1 4841.33 4940.72 107.11 o 0 4 1 2373.79 2450.55 56.58 o 1 4 1 4013.49 3775.78 84.31 o 2 4 1 1146.76 1189.06 31.79 o 3 4 1 23.33 29.14 7.61 o 4 4 1 0.90 25.62 10.60 o 5 4 1 137.44 182.65 23.86 o 6 4 1 68.75 96.98 23.27 o 7 4 1 235.00 224.12 47.07 o 8 4 1 24.39 42.98 42.76 o 9 4 1 2.71 44.82 39.10 o -9 5 1 0.14 95.89 53.56 o -8 5 1 63.70 116.29 34.16 o -7 5 1 9.51 4.82 28.22 o -6 5 1 409.64 395.79 37.06 o -5 5 1 1000.13 879.71 45.13 o -4 5 1 172.21 182.18 17.01 o -3 5 1 27.92 29.61 7.41 o -2 5 1 517.34 511.41 20.22 o -1 5 1 984.80 1011.70 28.27 o 0 5 1 291.68 331.76 15.27 o 1 5 1 605.41 562.19 19.61 o 2 5 1 1165.51 1133.75 34.86 o 3 5 1 3.51 -0.08 5.97 o 4 5 1 322.91 464.13 30.29 o 5 5 1 1160.63 1073.96 71.54 o 6 5 1 279.98 388.16 48.57 o 7 5 1 7.13 9.78 22.61 o 8 5 1 51.79 42.94 30.63 o 9 5 1 56.74 126.87 41.56 o -9 6 1 10.45 28.88 42.31 o -8 6 1 1.97 13.66 28.70 o -7 6 1 11.48 15.73 26.54 o -6 6 1 35.85 66.51 23.46 o -5 6 1 2.52 -9.94 13.75 o -4 6 1 3084.05 3127.05 91.73 o -3 6 1 321.32 301.21 17.69 o -2 6 1 283.82 280.32 19.95 o -1 6 1 329.04 359.41 17.78 o 0 6 1 6681.73 6662.86 145.05 o 1 6 1 1790.56 1657.00 43.06 o 2 6 1 2611.77 2651.71 81.94 o 3 6 1 1.51 6.95 7.70 o 4 6 1 563.03 583.36 34.67 o 5 6 1 45.60 40.98 16.59 o 6 6 1 328.04 290.00 33.54 o 7 6 1 12.72 28.43 23.44 o 8 6 1 62.42 57.47 35.78 o 9 6 1 48.93 181.41 72.43 o -8 7 1 4.41 62.19 38.88 o -7 7 1 1.22 49.03 31.05 o -6 7 1 1166.89 1037.84 66.31 o -5 7 1 3.84 1.58 13.60 o -4 7 1 2279.18 2304.01 73.70 o -3 7 1 253.56 273.49 22.94 o -2 7 1 1278.45 1237.98 42.95 o -1 7 1 893.57 902.22 34.18 o 0 7 1 65.94 107.55 10.40 o 1 7 1 1042.11 920.47 28.49 o 2 7 1 10303.34 9777.39 260.76 o 3 7 1 625.35 733.66 54.55 o 4 7 1 653.57 904.52 59.34 o 5 7 1 283.86 258.81 44.98 o 6 7 1 104.84 117.55 27.53 o 7 7 1 18.89 38.29 26.54 o 8 7 1 109.34 125.98 48.20 o -8 8 1 7.16 32.33 33.20 o -7 8 1 144.13 221.66 45.86 o -6 8 1 1.05 53.31 27.00 o -5 8 1 27.04 31.35 17.28 o -4 8 1 2350.91 2428.56 77.19 o -3 8 1 1098.71 929.41 41.33 o -1 8 1 1308.87 1270.41 40.74 o 0 8 1 2372.12 2449.63 62.32 o 1 8 1 3145.88 2892.12 71.19 o 2 8 1 5005.18 5253.59 135.33 o 3 8 1 1040.07 969.78 54.55 o 4 8 1 53.20 55.16 25.55 o 5 8 1 46.89 51.85 21.18 o 6 8 1 11.90 -2.21 20.02 o 7 8 1 16.07 34.16 27.05 o 8 8 1 8.34 50.01 49.56 o -8 9 1 32.75 112.24 39.49 o -7 9 1 28.11 24.40 34.58 o -6 9 1 17.36 20.78 22.01 o -5 9 1 830.57 778.10 52.55 o -4 9 1 27.37 45.40 14.66 o -3 9 1 36.11 33.62 13.46 o -2 9 1 376.78 440.91 29.30 o -1 9 1 2625.66 2552.66 65.59 o 0 9 1 24.18 24.26 8.37 o 1 9 1 941.59 846.15 32.69 o 2 9 1 119.16 147.81 17.18 o 3 9 1 285.54 311.34 29.69 o 4 9 1 0.06 11.06 16.10 o 5 9 1 263.37 264.46 33.31 o 6 9 1 88.85 79.17 27.91 o 7 9 1 0.11 37.26 28.26 o 8 9 1 28.16 90.35 40.22 o -8 10 1 37.93 42.29 37.11 o -7 10 1 2.22 68.91 39.48 o -6 10 1 96.30 78.92 29.79 o -5 10 1 12.09 14.78 18.36 o -4 10 1 338.96 368.81 31.74 o -3 10 1 217.23 287.26 40.20 o -2 10 1 204.43 268.54 28.40 o -1 10 1 348.86 369.52 26.96 o 0 10 1 2664.91 2636.17 76.01 o 1 10 1 1319.18 1176.97 48.28 o 2 10 1 7.70 19.25 11.58 o 3 10 1 275.01 305.19 26.88 o 4 10 1 756.77 694.07 49.88 o 5 10 1 2.89 -18.07 19.39 o 6 10 1 7.07 22.49 24.69 o 7 10 1 17.04 71.56 40.90 o 8 10 1 135.63 120.87 60.34 o -8 11 1 6.13 5.77 44.85 o -7 11 1 16.04 64.90 44.10 o -6 11 1 223.85 190.33 37.79 o -5 11 1 114.04 157.78 28.17 o -4 11 1 699.29 694.67 44.01 o -3 11 1 4.84 16.65 13.29 o -2 11 1 837.95 825.66 42.99 o -1 11 1 334.89 341.97 26.97 o 0 11 1 186.17 188.79 16.71 o 1 11 1 274.51 285.18 24.17 o 2 11 1 2261.25 2027.95 66.83 o 3 11 1 158.30 109.08 18.91 o 4 11 1 68.02 110.40 25.23 o 5 11 1 103.47 106.97 26.90 o 6 11 1 85.16 89.04 28.54 o 7 11 1 34.40 104.03 41.37 o 8 11 1 9.89 -41.49 80.25 o -7 12 1 78.07 75.95 37.98 o -6 12 1 16.99 34.58 36.72 o -5 12 1 14.31 6.61 29.77 o -4 12 1 71.95 115.64 27.34 o -3 12 1 1263.37 1315.46 57.22 o -2 12 1 11.98 41.40 15.19 o -1 12 1 300.94 370.08 33.98 o 0 12 1 494.52 515.98 39.40 o 1 12 1 1595.29 1425.86 53.19 o 2 12 1 48.49 144.97 22.24 o 3 12 1 741.08 700.90 49.42 o 4 12 1 26.50 54.31 21.35 o 5 12 1 21.04 41.17 24.00 o 6 12 1 1.03 31.01 28.33 o 7 12 1 61.17 118.22 45.25 o -7 13 1 17.60 48.06 39.09 o -6 13 1 51.99 55.22 59.00 o -5 13 1 341.28 351.81 49.20 o -4 13 1 102.10 64.94 26.58 o -3 13 1 0.43 10.81 14.95 o -2 13 1 84.10 100.29 18.99 o -1 13 1 30.26 29.45 14.69 o 0 13 1 237.37 237.94 29.09 o 1 13 1 764.08 808.06 44.04 o 2 13 1 225.50 282.80 27.90 o 3 13 1 182.88 85.05 32.28 o 4 13 1 29.52 53.19 24.23 o 5 13 1 391.93 400.07 44.58 o 6 13 1 47.92 108.67 39.33 o 7 13 1 29.55 45.96 52.99 o -7 14 1 6.38 45.57 61.04 o -6 14 1 214.60 235.41 48.65 o -5 14 1 13.97 52.25 37.81 o -4 14 1 2.35 29.17 39.95 o -3 14 1 11.69 10.95 16.06 o -2 14 1 387.89 452.42 35.93 o -1 14 1 230.73 270.62 31.76 o 0 14 1 251.30 334.28 36.25 o 1 14 1 194.73 243.32 30.01 o 2 14 1 198.33 301.13 31.54 o 3 14 1 120.97 123.89 25.38 o 4 14 1 610.38 637.35 53.76 o 5 14 1 0.11 33.24 25.58 o 6 14 1 1.53 28.17 37.09 o -6 15 1 129.14 114.60 43.65 o -5 15 1 12.29 58.28 49.42 o -4 15 1 72.11 44.41 33.79 o -3 15 1 0.22 31.53 19.63 o -2 15 1 12.55 50.17 20.36 o -1 15 1 34.98 28.65 20.31 o 0 15 1 51.06 64.21 22.41 o 1 15 1 76.69 66.65 22.37 o 2 15 1 161.58 210.63 29.20 o 3 15 1 60.58 47.19 21.81 o 4 15 1 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