#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213451.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_2213451_Fobs loop_ _publ_author_name 'Hartung, Jens' 'Ludwig, Arne' 'Svoboda, Ingrid' 'Fuess, Hartmut' _publ_section_title ; {2,6-Dinitro-6-[(2-oxidophenyl)iminomethyl]phenolato}(ethanol)(ethanolato)oxidovanadium(V) at 100 K ; _journal_coeditor_code LH2350 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1422 _journal_page_last m1423 _journal_volume 63 _journal_year 2007 _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 106.380 _cell_angle_gamma 90.000 _cell_length_a 21.1090 _cell_length_b 8.2710 _cell_length_c 23.2490 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file lh2350Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HAR126 100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 548.42 _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 10 0 0 38297.09 34833.17 176.13 o 12 0 0 9533.15 9482.54 362.62 o 14 0 0 1708.81 1735.47 121.45 o 16 0 0 26782.04 26402.80 1223.51 o 24 0 0 25.85 119.11 224.11 o 5 1 0 57632.03 61233.39 437.87 o 7 1 0 5282.31 5676.35 140.00 o 9 1 0 12053.19 12867.60 221.53 o 11 1 0 7071.94 7164.78 102.91 o 13 1 0 713.65 606.75 96.87 o 15 1 0 25088.26 26871.71 269.56 o 17 1 0 3758.51 4049.11 155.85 o 19 1 0 1174.37 1086.17 92.79 o 21 1 0 1884.42 1828.16 172.74 o 23 1 0 1.76 -163.96 260.19 o 25 1 0 457.43 654.29 313.11 o 0 2 0 1540.70 1055.89 107.91 o 2 2 0 3985.79 3360.59 78.39 o 4 2 0 97612.70 102083.87 999.38 o 6 2 0 5433.70 5841.09 111.42 o 8 2 0 6903.62 8631.96 390.07 o 10 2 0 225.82 30.02 131.41 o 12 2 0 1171.53 1010.36 100.13 o 14 2 0 2258.06 2581.89 119.88 o 16 2 0 451.63 389.51 166.67 o 18 2 0 6.66 105.85 297.86 o 20 2 0 126.37 584.89 204.59 o 24 2 0 653.97 446.90 121.11 o 1 3 0 11573.20 10431.06 153.82 o 3 3 0 5423.39 5484.11 110.26 o 5 3 0 14853.65 15226.75 153.67 o 7 3 0 65.01 396.02 98.32 o 9 3 0 3341.23 3728.11 120.35 o 11 3 0 1495.46 1369.82 178.86 o 13 3 0 132.84 68.27 144.24 o 15 3 0 63.12 -19.30 67.95 o 17 3 0 132.93 -23.95 384.36 o 19 3 0 1283.94 1143.36 300.28 o 21 3 0 3191.60 4268.07 355.21 o 0 4 0 8087.83 8523.24 227.80 o 2 4 0 594.86 453.87 111.08 o 4 4 0 148.67 -55.27 61.96 o 6 4 0 623.99 329.97 116.45 o 8 4 0 3673.74 3407.54 124.52 o 10 4 0 848.13 647.55 123.27 o 12 4 0 548.42 526.50 170.37 o 14 4 0 362.78 293.07 196.15 o 16 4 0 3394.28 3843.10 260.27 o 18 4 0 73.48 204.61 439.87 o 20 4 0 1234.89 1249.21 361.11 o 22 4 0 306.25 -69.15 157.61 o 1 5 0 17715.69 20120.71 345.96 o 3 5 0 1571.32 1966.07 130.88 o 5 5 0 259.56 -40.28 60.08 o 7 5 0 425.68 383.98 123.03 o 9 5 0 477.02 384.43 125.01 o 11 5 0 1284.10 723.73 161.86 o 13 5 0 55.90 -58.99 120.67 o 15 5 0 45.42 -19.31 65.34 o 17 5 0 67.30 28.27 245.16 o 19 5 0 84.47 60.31 348.46 o 21 5 0 102.07 154.58 192.89 o 0 6 0 984.77 1348.30 216.11 o 2 6 0 164.50 390.63 262.17 o 4 6 0 797.67 887.47 135.11 o 6 6 0 2282.91 2350.50 143.83 o 8 6 0 2147.85 1893.26 151.92 o 10 6 0 1186.28 1175.33 161.02 o 12 6 0 9.18 49.80 145.12 o 14 6 0 147.22 130.04 289.30 o 16 6 0 2.37 16.65 220.39 o 18 6 0 169.41 348.02 353.29 o 20 6 0 53.41 208.20 266.19 o 1 7 0 7169.61 6609.04 212.53 o 3 7 0 11.01 -144.56 144.56 o 5 7 0 1360.33 1112.94 168.10 o 7 7 0 3343.55 3626.38 230.57 o 9 7 0 161.21 41.43 111.98 o 11 7 0 967.80 942.55 270.53 o 13 7 0 8.20 -232.56 275.53 o 15 7 0 4374.97 4139.00 298.14 o 17 7 0 419.94 -191.58 400.20 o 0 8 0 14595.10 13289.67 416.74 o 2 8 0 186.54 -138.34 176.01 o 4 8 0 2961.23 2603.13 250.40 o 6 8 0 881.15 691.14 277.77 o 8 8 0 72.58 11.15 92.46 o 10 8 0 794.38 878.73 292.31 o 12 8 0 768.44 398.64 350.18 o 14 8 0 975.89 1007.73 468.93 o 16 8 0 5178.59 5199.29 387.21 o 1 9 0 685.10 457.71 311.18 o 3 9 0 1738.71 1953.70 285.82 o 5 9 0 3845.20 3755.89 315.35 o 7 9 0 834.72 687.99 440.02 o 9 9 0 103.17 4.79 173.57 o 11 9 0 1405.35 1331.60 510.88 o 0 10 0 2441.26 2261.37 568.05 o 2 10 0 18.50 -79.26 335.17 o 4 10 0 284.30 123.15 961.09 o 6 10 0 181.45 371.52 750.49 o -23 1 1 1606.69 1609.73 253.93 o -21 1 1 2881.61 2697.60 196.68 o -19 1 1 545.84 418.33 70.05 o -17 1 1 20.02 95.49 176.95 o -15 1 1 275.38 362.51 116.57 o -13 1 1 2863.41 2657.64 80.31 o -11 1 1 7627.97 7432.61 92.16 o -9 1 1 677.71 365.91 61.80 o -7 1 1 400.35 402.62 45.47 o -5 1 1 300760.88 286233.84 803.56 o 3 1 1 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156.77 o -2 4 1 1407.18 1913.82 159.23 o 0 4 1 2838.99 2701.86 122.71 o 2 4 1 11406.65 12027.38 234.91 o 4 4 1 108.85 121.26 98.28 o 6 4 1 1094.89 1125.29 87.71 o 8 4 1 27317.17 27412.78 311.75 o 10 4 1 2185.95 2396.81 197.23 o 12 4 1 1316.77 1177.09 236.62 o 14 4 1 3032.77 2664.01 178.77 o 16 4 1 1708.93 2336.41 276.22 o 18 4 1 649.20 1317.50 326.15 o 20 4 1 2657.17 3212.81 367.57 o 22 4 1 142.12 -94.21 317.11 o -21 5 1 2575.47 2909.98 317.43 o -19 5 1 18.59 167.71 250.40 o -17 5 1 987.03 942.21 253.63 o -15 5 1 574.06 494.65 196.80 o -13 5 1 1664.36 1554.64 170.18 o -11 5 1 5981.48 6257.53 159.43 o -9 5 1 1759.89 1670.34 108.62 o -7 5 1 16053.09 17098.92 295.53 o -5 5 1 1052.02 951.50 112.41 o -3 5 1 7410.38 7323.17 145.87 o -1 5 1 1106.86 1667.48 165.26 o 1 5 1 5568.26 5308.82 399.56 o 3 5 1 326.98 2.00 53.89 o 5 5 1 1530.99 1704.38 113.49 o 7 5 1 4227.80 4115.80 204.39 o 9 5 1 2547.64 2478.77 134.45 o 11 5 1 2688.54 2466.63 185.35 o 13 5 1 2183.28 2339.80 161.62 o 15 5 1 118.06 -30.95 61.36 o 17 5 1 1234.49 1063.08 254.74 o 19 5 1 539.72 274.30 305.89 o 21 5 1 338.05 293.57 382.21 o -20 6 1 1098.78 1588.98 320.93 o -18 6 1 926.78 1109.30 323.86 o -16 6 1 1157.71 982.66 252.27 o -14 6 1 1018.78 1120.69 192.71 o -12 6 1 5443.77 5554.38 211.68 o -10 6 1 52.40 -135.79 205.74 o -8 6 1 4473.23 4661.35 155.42 o -6 6 1 6152.26 5857.98 224.12 o -4 6 1 1347.04 1239.75 165.09 o -2 6 1 20015.95 20359.38 285.27 o 0 6 1 21.59 -56.63 175.88 o 2 6 1 7259.90 6985.24 510.08 o 4 6 1 3601.16 3443.32 166.43 o 6 6 1 505.88 427.35 177.28 o 8 6 1 4345.70 4350.53 155.78 o 10 6 1 858.69 806.37 177.30 o 12 6 1 857.94 1044.79 259.16 o 14 6 1 1169.92 1291.54 199.43 o 16 6 1 802.27 868.66 230.34 o 18 6 1 1408.74 1668.53 302.38 o 20 6 1 2.06 151.18 378.85 o -17 7 1 2120.94 2185.10 497.30 o -15 7 1 1482.35 1756.25 460.73 o -13 7 1 610.58 562.64 271.26 o -11 7 1 2594.78 2191.33 250.71 o -9 7 1 938.03 568.40 236.83 o -7 7 1 9763.09 8794.67 367.37 o -5 7 1 1493.47 1073.44 222.81 o -3 7 1 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