#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204338.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_2204338_Fobs loop_ _publ_author_name 'Li, Lianzhi' 'Xu, Tao' 'Wang, Daqi' 'Niu, Meiju' _publ_section_title ; Pentaaquaoxovanadium(IV) bis(sulfonatosalicylic acid) dihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1374 _journal_page_last m1375 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.393 _cell_angle_gamma 90.000 _cell_length_a 12.8730 _cell_length_b 6.7769 _cell_length_c 27.2819 _exptl_crystal_F_000 1292.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file hb6072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 031220b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.62 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 269.47 208.69 28.44 o 3 0 0 121.40 140.77 17.61 o 5 0 0 1242.29 1233.12 63.04 o 6 0 0 31131.60 31045.59 262.76 o 7 0 0 133.23 151.40 24.62 o 9 0 0 12.15 10.41 20.67 o 10 0 0 0.65 -10.89 20.12 o 11 0 0 38.95 63.91 27.12 o 12 0 0 851.66 751.49 62.66 o 13 0 0 360.80 387.05 50.11 o 14 0 0 2450.53 2534.66 166.82 o 2 1 0 296.06 372.35 52.56 o 3 1 0 33929.63 34740.45 143.85 o 4 1 0 13.99 20.45 8.18 o 6 1 0 93.33 81.50 14.58 o 7 1 0 16053.76 17418.22 240.01 o 8 1 0 134.15 134.01 17.32 o 9 1 0 2199.95 2185.43 56.58 o 10 1 0 12.90 8.82 15.73 o 11 1 0 3470.91 3285.95 78.52 o 12 1 0 20.39 -6.04 23.23 o 13 1 0 691.95 533.46 57.74 o 14 1 0 0.80 13.58 34.17 o 15 1 0 0.93 -16.98 35.44 o 0 2 0 54874.21 56229.20 1171.61 o 1 2 0 0.12 -5.38 21.14 o 3 2 0 48.06 47.12 8.16 o 4 2 0 206.51 236.06 12.35 o 5 2 0 227.61 256.07 24.36 o 6 2 0 5291.65 5412.08 62.37 o 7 2 0 90.89 100.98 15.03 o 8 2 0 40.71 29.74 13.97 o 9 2 0 30.01 37.47 18.54 o 10 2 0 188.55 190.94 27.34 o 11 2 0 13.25 -6.04 27.13 o 12 2 0 85.89 67.68 32.56 o 13 2 0 5.84 27.78 33.23 o 14 2 0 93.86 85.44 38.78 o 2 3 0 234.55 276.42 17.84 o 3 3 0 231.66 211.28 14.46 o 4 3 0 1.16 5.13 15.53 o 5 3 0 1399.14 1411.65 62.11 o 6 3 0 70.11 72.68 21.27 o 7 3 0 23.05 14.01 13.31 o 8 3 0 554.53 529.29 50.65 o 9 3 0 89.14 62.65 29.91 o 10 3 0 7.22 20.30 43.82 o 11 3 0 936.05 821.32 69.48 o 12 3 0 13.98 49.87 34.74 o 13 3 0 355.40 355.24 54.58 o 14 3 0 166.90 136.09 71.50 o 0 4 0 76442.98 79045.54 475.91 o 1 4 0 210.71 203.97 19.40 o 2 4 0 1527.41 2056.15 297.84 o 3 4 0 49.08 47.37 17.80 o 4 4 0 456.50 480.35 33.35 o 5 4 0 13.37 32.96 20.21 o 6 4 0 7100.83 7611.24 213.90 o 7 4 0 207.98 257.10 31.11 o 8 4 0 1081.41 1026.00 70.94 o 9 4 0 23.29 0.51 26.41 o 10 4 0 659.70 550.36 89.95 o 11 4 0 73.57 74.33 35.90 o 12 4 0 6.99 7.20 32.83 o 13 4 0 120.05 105.78 41.59 o 1 5 0 104.25 118.29 19.02 o 2 5 0 8.04 -10.21 15.17 o 3 5 0 2810.64 2797.56 79.57 o 4 5 0 0.16 -8.04 18.02 o 5 5 0 60.69 34.24 22.13 o 6 5 0 18.13 14.91 21.32 o 7 5 0 1382.17 1240.08 77.39 o 8 5 0 9.66 5.94 27.33 o 9 5 0 99.07 135.31 61.50 o 10 5 0 4.31 27.52 31.58 o 11 5 0 1572.61 1601.41 104.01 o 0 6 0 13619.56 13676.53 305.97 o 1 6 0 10.34 21.57 32.18 o 2 6 0 155.22 159.75 27.91 o 3 6 0 89.69 83.74 25.94 o 4 6 0 21.73 24.21 22.26 o 5 6 0 0.05 5.24 22.63 o 6 6 0 1161.60 1119.63 61.31 o 7 6 0 45.17 34.61 29.11 o 8 6 0 182.10 144.88 39.33 o 9 6 0 183.78 176.94 43.40 o 10 6 0 27.41 17.86 35.53 o 1 7 0 868.95 905.62 106.86 o 2 7 0 13.08 11.97 31.77 o 3 7 0 25.18 4.61 46.13 o 4 7 0 4.24 28.29 34.20 o 5 7 0 501.00 611.74 50.22 o 6 7 0 97.70 88.37 36.23 o 7 7 0 422.31 456.98 100.71 o 0 8 0 1227.74 1155.47 133.77 o 1 8 0 89.90 108.68 45.08 o -15 1 1 46.09 60.33 39.53 o -14 1 1 46.38 32.56 35.22 o -13 1 1 10.54 -1.39 29.73 o -12 1 1 1183.75 1090.83 58.45 o -11 1 1 74.52 56.08 19.77 o -10 1 1 258.05 215.73 22.88 o -9 1 1 47.47 34.20 16.04 o -8 1 1 1.23 8.64 13.24 o -7 1 1 408.07 402.29 23.92 o -6 1 1 9030.77 9683.15 95.79 o -5 1 1 331.41 347.57 18.66 o -4 1 1 12.01 11.32 8.56 o -3 1 1 330.85 330.40 13.41 o -2 1 1 26871.52 27069.72 265.66 o -1 1 1 409.65 399.03 12.01 o 0 1 1 5.31 6.77 10.29 o 1 1 1 53.89 59.83 10.87 o 2 1 1 514.70 520.44 18.53 o 3 1 1 354.98 353.45 13.41 o 4 1 1 8271.77 8415.36 89.59 o 5 1 1 934.08 968.21 28.95 o 7 1 1 351.33 341.50 23.90 o 8 1 1 69.30 98.47 16.75 o 9 1 1 64.68 55.31 16.83 o 10 1 1 487.16 533.04 42.83 o 11 1 1 243.30 237.70 26.86 o 12 1 1 2478.94 2392.91 84.52 o 13 1 1 13.83 36.23 33.38 o 14 1 1 335.55 291.10 49.86 o 15 1 1 0.36 -6.75 33.82 o -14 2 1 12.46 -9.65 33.43 o -13 2 1 3391.94 3574.60 141.18 o -12 2 1 155.46 116.78 34.68 o -11 2 1 549.70 455.01 51.09 o -10 2 1 333.08 316.01 42.36 o -9 2 1 242.56 192.52 25.97 o -8 2 1 6.64 5.33 12.37 o -6 2 1 191.04 189.13 15.48 o -5 2 1 20697.05 21097.87 121.57 o -4 2 1 23.80 26.92 8.31 o -3 2 1 4996.16 4358.89 49.38 o -2 2 1 44.56 47.23 10.32 o -1 2 1 62383.02 64925.25 473.70 o 0 2 1 205.84 181.47 14.76 o 1 2 1 146398.53 136105.05 550.05 o 2 2 1 24.87 29.18 11.92 o 4 2 1 38.28 55.61 8.54 o 5 2 1 32.90 26.18 9.92 o 6 2 1 234.37 234.02 16.35 o 7 2 1 19891.43 20912.59 193.77 o 8 2 1 91.70 76.22 16.44 o 9 2 1 2853.07 2728.37 78.23 o 10 2 1 3.08 0.36 20.18 o 11 2 1 929.11 1010.48 72.23 o 12 2 1 0.43 7.64 29.00 o 13 2 1 282.95 309.58 50.34 o 14 2 1 62.54 127.49 40.03 o -14 3 1 227.09 194.08 47.69 o -13 3 1 0.10 -29.88 29.88 o -12 3 1 400.95 369.96 52.95 o -11 3 1 112.92 117.04 58.81 o -10 3 1 3220.53 3341.30 125.26 o -9 3 1 293.00 273.03 40.18 o -8 3 1 701.46 640.86 42.68 o -7 3 1 109.11 131.36 18.02 o -6 3 1 5642.27 5755.72 104.55 o -5 3 1 0.59 7.34 10.30 o -3 3 1 531.72 512.09 20.63 o -2 3 1 25726.06 26968.37 159.80 o -1 3 1 522.95 492.69 18.66 o 0 3 1 11204.64 12313.69 126.61 o 1 3 1 80.80 65.82 12.89 o 2 3 1 20661.72 22510.68 233.17 o 3 3 1 465.47 484.06 28.65 o 4 3 1 21315.56 22212.29 333.78 o 5 3 1 15.48 14.69 17.35 o 7 3 1 399.21 378.68 26.11 o 8 3 1 21.40 19.97 19.79 o 9 3 1 101.29 110.22 33.43 o 10 3 1 1117.12 1114.88 75.71 o 11 3 1 126.04 116.09 36.42 o 12 3 1 5932.77 6067.95 257.54 o 13 3 1 70.68 74.66 36.41 o 14 3 1 38.39 -8.47 36.33 o -13 4 1 522.85 448.97 61.55 o -12 4 1 3.05 8.93 31.58 o -11 4 1 192.26 224.62 48.82 o -10 4 1 20.48 5.40 28.99 o -9 4 1 529.09 477.17 53.82 o -8 4 1 190.84 179.42 37.09 o -7 4 1 1173.70 1112.32 54.38 o -6 4 1 1.56 13.31 20.62 o -5 4 1 5123.00 5312.95 191.70 o -4 4 1 169.22 155.26 23.82 o -3 4 1 717.06 669.70 37.56 o -2 4 1 1002.73 1000.41 28.71 o 0 4 1 569.47 574.03 28.16 o 1 4 1 19495.64 20566.89 187.75 o 2 4 1 204.19 173.89 21.97 o 3 4 1 2470.98 2342.94 65.19 o 4 4 1 648.54 674.88 38.46 o 5 4 1 875.26 821.75 50.21 o 6 4 1 56.97 59.85 22.18 o 7 4 1 3602.04 3815.19 95.05 o 8 4 1 4.14 14.07 28.26 o 9 4 1 1258.56 1254.75 80.72 o 10 4 1 2.05 13.07 29.35 o 11 4 1 221.72 194.77 59.20 o 12 4 1 16.62 8.11 32.86 o 13 4 1 205.69 209.97 49.24 o -12 5 1 484.71 554.24 67.85 o -11 5 1 29.97 44.53 34.33 o -10 5 1 98.92 92.42 36.02 o -9 5 1 25.87 1.83 24.44 o -8 5 1 540.46 522.83 129.54 o -7 5 1 86.84 57.64 24.20 o -6 5 1 619.08 677.09 46.28 o -5 5 1 8.19 16.34 20.38 o -4 5 1 1207.11 1261.29 56.47 o -3 5 1 38.88 30.72 24.11 o -2 5 1 12.86 4.90 14.53 o -1 5 1 36.75 5.85 16.16 o 0 5 1 3122.48 3350.11 63.69 o 1 5 1 27.63 11.61 17.28 o 2 5 1 2792.38 2805.77 64.62 o 3 5 1 3.18 -3.05 18.63 o 4 5 1 156.33 174.02 25.99 o 5 5 1 450.38 396.56 36.44 o 6 5 1 388.46 386.97 36.96 o 7 5 1 44.13 43.50 29.98 o 8 5 1 697.10 657.52 61.86 o 9 5 1 62.46 22.49 30.21 o 10 5 1 218.12 201.81 44.85 o 11 5 1 48.30 10.90 34.54 o -10 6 1 36.35 39.98 38.52 o -9 6 1 240.28 216.53 46.08 o -8 6 1 60.97 45.51 32.49 o -7 6 1 219.58 209.85 41.85 o -6 6 1 0.54 7.77 23.93 o -5 6 1 5.03 21.35 21.30 o -4 6 1 0.62 -4.98 20.32 o -3 6 1 2639.64 2722.70 86.64 o -2 6 1 383.14 375.18 56.54 o -1 6 1 4006.20 4039.95 147.61 o 0 6 1 456.89 461.49 40.06 o 1 6 1 8266.03 8398.93 158.75 o 2 6 1 1.55 17.13 22.37 o 3 6 1 476.24 517.52 41.87 o 4 6 1 146.88 146.07 28.70 o 5 6 1 1864.35 1899.09 76.00 o 6 6 1 67.21 59.21 29.11 o 7 6 1 145.87 114.29 35.45 o 8 6 1 0.59 4.06 28.79 o 9 6 1 20.29 0.88 31.08 o 10 6 1 17.79 16.55 35.28 o -7 7 1 37.66 42.67 32.62 o -6 7 1 152.19 120.25 39.27 o -5 7 1 12.72 10.36 34.91 o -4 7 1 3.38 28.52 31.71 o -3 7 1 13.33 16.74 30.76 o -2 7 1 2058.20 1980.52 103.13 o -1 7 1 53.39 44.59 50.74 o 0 7 1 57.64 47.23 32.80 o 1 7 1 34.56 67.91 35.53 o 2 7 1 11.77 43.82 49.20 o 3 7 1 2.56 14.71 33.59 o 4 7 1 1878.04 1899.51 101.65 o 5 7 1 12.65 4.69 31.77 o 6 7 1 118.12 128.78 37.09 o 7 7 1 19.79 32.00 33.98 o -1 8 1 619.63 460.27 93.41 o 0 8 1 15.02 51.77 39.09 o 1 8 1 2554.30 2695.00 150.68 o -14 0 2 1.51 -5.38 39.98 o -13 0 2 115.33 153.48 36.92 o -12 0 2 5749.15 5969.24 159.52 o -11 0 2 297.14 329.23 40.38 o -10 0 2 1.93 -11.94 21.18 o -9 0 2 140.64 113.54 25.17 o -8 0 2 7360.91 7969.93 176.82 o -7 0 2 1331.33 1287.07 54.07 o -6 0 2 24231.10 22585.68 215.25 o -5 0 2 359.78 313.12 25.01 o -4 0 2 6996.71 6390.11 90.16 o -3 0 2 535.70 553.05 25.24 o -1 0 2 294.13 282.14 17.68 o 1 0 2 548.08 606.18 17.84 o 2 0 2 89778.65 84908.09 962.50 o 3 0 2 4.17 38.18 15.48 o 4 0 2 76267.59 72612.49 410.01 o 5 0 2 1550.70 1594.80 52.72 o 6 0 2 2323.33 2323.47 101.09 o 7 0 2 0.27 -11.98 17.36 o 8 0 2 3014.24 3170.75 92.65 o 9 0 2 39.22 25.36 21.22 o 10 0 2 3689.80 3682.76 183.74 o 11 0 2 67.54 81.69 27.96 o 12 0 2 4.20 -24.73 24.73 o 13 0 2 30.37 20.20 29.53 o 14 0 2 3185.81 3193.50 186.04 o -15 1 2 937.38 1169.86 88.02 o -14 1 2 75.76 52.82 36.20 o -13 1 2 1231.24 1038.16 76.34 o -12 1 2 360.65 325.74 45.39 o -11 1 2 444.34 397.29 30.43 o -10 1 2 2.66 -8.49 14.49 o -9 1 2 865.23 802.76 35.74 o -8 1 2 12.82 -5.61 13.01 o -6 1 2 571.46 568.68 24.66 o -5 1 2 1379.49 1408.11 35.62 o -4 1 2 70.65 69.63 9.81 o -3 1 2 12768.31 13325.00 77.72 o -2 1 2 315.92 315.74 14.46 o -1 1 2 25471.99 25862.25 205.99 o 0 1 2 522.57 534.82 13.09 o 2 1 2 102.89 101.21 10.60 o 3 1 2 10766.14 11166.82 162.10 o 4 1 2 64.41 51.57 10.85 o 5 1 2 23447.02 23211.32 147.80 o 6 1 2 96.54 113.42 15.40 o 7 1 2 3637.41 3422.50 62.77 o 8 1 2 168.76 172.13 19.46 o 9 1 2 503.93 482.73 29.22 o 10 1 2 131.37 122.25 20.80 o 11 1 2 1447.35 1574.43 66.55 o 12 1 2 94.17 53.93 26.93 o 13 1 2 2383.76 2303.25 132.82 o 14 1 2 1.09 -1.41 32.83 o 15 1 2 144.39 107.26 42.93 o -14 2 2 25.54 10.15 34.04 o -13 2 2 23.11 22.70 31.96 o -12 2 2 482.40 457.40 53.53 o -11 2 2 39.60 41.45 29.05 o -10 2 2 15.33 2.60 25.86 o -9 2 2 12.97 14.46 19.62 o -8 2 2 127.47 137.71 17.48 o -7 2 2 364.12 351.68 20.26 o -6 2 2 3503.32 3336.74 49.46 o -5 2 2 37.42 39.40 12.40 o -4 2 2 970.03 911.62 21.74 o -3 2 2 35.99 41.77 10.06 o -2 2 2 4239.45 4415.62 51.42 o -1 2 2 3030.80 3085.17 41.35 o 0 2 2 623.56 603.98 33.28 o 1 2 2 1138.36 1167.11 27.27 o 2 2 2 8.27 52.67 61.89 o 3 2 2 71.67 67.13 13.70 o 4 2 2 5059.81 5163.31 78.83 o 5 2 2 11.88 10.64 9.36 o 6 2 2 552.16 543.67 21.30 o 7 2 2 100.35 79.69 17.61 o 8 2 2 397.56 380.46 31.24 o 9 2 2 108.21 102.00 24.17 o 10 2 2 1142.14 1145.26 56.48 o 11 2 2 80.95 70.31 32.95 o 12 2 2 121.36 103.72 37.43 o 13 2 2 3.96 28.37 32.51 o 14 2 2 165.56 130.80 44.33 o -14 3 2 17.80 6.43 34.66 o -13 3 2 8.54 21.73 31.96 o -12 3 2 117.49 75.21 34.68 o -11 3 2 182.64 204.44 40.67 o -10 3 2 66.37 72.96 32.80 o -9 3 2 102.09 88.34 31.38 o -8 3 2 371.31 408.54 36.09 o -7 3 2 46.95 58.42 23.92 o -6 3 2 402.87 444.03 33.87 o -5 3 2 1257.53 1181.71 32.47 o -4 3 2 651.25 653.29 25.46 o -3 3 2 4030.52 4291.38 65.58 o -2 3 2 644.51 703.10 21.66 o -1 3 2 6118.91 6609.08 64.43 o 0 3 2 1004.71 996.60 31.65 o 1 3 2 512.75 474.79 22.75 o 2 3 2 159.50 160.21 20.91 o 3 3 2 381.00 423.81 27.70 o 4 3 2 14.19 36.22 18.52 o 5 3 2 5990.85 6205.25 101.11 o 6 3 2 40.10 23.24 20.52 o 7 3 2 465.92 501.00 29.50 o 8 3 2 555.06 537.74 37.70 o 9 3 2 2315.95 2185.26 137.61 o 10 3 2 0.45 -0.78 27.88 o 11 3 2 25.27 -8.11 23.98 o 12 3 2 0.35 0.64 32.48 o 13 3 2 183.92 151.86 44.14 o 14 3 2 63.79 79.58 42.14 o -13 4 2 24.34 24.11 35.23 o -12 4 2 802.86 778.99 74.17 o -11 4 2 1.56 -10.69 28.78 o -10 4 2 778.35 720.81 65.85 o -9 4 2 8.25 -13.79 24.44 o -8 4 2 179.73 147.90 28.36 o -7 4 2 10.77 2.84 20.22 o -6 4 2 1077.05 917.15 48.30 o -5 4 2 132.83 134.27 24.06 o -4 4 2 8836.99 8845.01 132.80 o -3 4 2 122.60 116.60 13.14 o -2 4 2 637.73 700.70 24.80 o -1 4 2 425.98 413.12 21.76 o 0 4 2 3005.76 2988.11 54.57 o 1 4 2 285.90 268.80 43.61 o 2 4 2 10723.58 11327.53 155.38 o 3 4 2 6.65 8.22 16.21 o 4 4 2 126.04 101.05 24.56 o 5 4 2 156.50 158.53 25.07 o 6 4 2 250.06 244.73 29.65 o 7 4 2 66.31 90.65 30.14 o 8 4 2 3381.92 3397.37 150.30 o 9 4 2 34.68 26.22 29.66 o 10 4 2 1020.19 996.89 110.70 o 11 4 2 4.10 24.53 33.58 o 12 4 2 161.08 165.54 44.33 o 13 4 2 66.39 24.62 36.38 o -12 5 2 59.12 57.45 38.32 o -11 5 2 255.12 305.36 58.81 o -10 5 2 7.49 2.14 30.62 o -9 5 2 51.38 52.69 30.97 o -8 5 2 13.63 -10.52 25.39 o -7 5 2 136.63 83.77 25.18 o -6 5 2 0.11 -11.86 20.30 o -5 5 2 20.21 29.38 20.51 o -4 5 2 75.42 87.92 23.34 o -3 5 2 496.44 465.86 36.31 o -2 5 2 57.34 59.74 17.35 o -1 5 2 8440.81 8627.72 95.10 o 0 5 2 32.67 26.17 14.56 o 1 5 2 1141.83 1126.13 47.13 o 2 5 2 0.03 22.12 16.43 o 3 5 2 4.49 -7.00 17.74 o 4 5 2 9.34 7.84 19.81 o 5 5 2 8201.66 8248.21 142.41 o 6 5 2 0.10 -4.84 20.58 o 7 5 2 35.94 8.88 26.41 o 8 5 2 2.61 11.02 28.13 o 9 5 2 162.15 158.20 38.73 o 10 5 2 1.96 27.51 32.80 o 11 5 2 393.91 453.42 60.33 o -10 6 2 41.40 31.62 34.52 o -9 6 2 103.42 127.32 39.82 o -8 6 2 412.04 299.95 47.61 o -7 6 2 104.95 60.99 32.40 o -6 6 2 193.48 187.81 32.62 o -5 6 2 2.02 -21.14 21.14 o -4 6 2 1268.80 1340.52 63.66 o -3 6 2 2.10 24.69 22.27 o -2 6 2 745.50 705.35 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55.98 o -1 2 31 3.10 -10.67 33.92 o 0 2 31 305.10 333.59 55.74 o 1 2 31 0.73 -2.30 36.12 o -3 0 32 3055.56 3425.67 218.33 o -2 0 32 151.14 132.23 64.58 o -1 0 32 670.83 790.30 109.17 o 0 0 32 23.31 1.54 52.28 o 1 0 32 142.98 216.03 69.96 o -2 1 32 230.34 237.35 53.43 o -1 1 32 0.05 22.96 36.69 o 0 1 32 194.24 177.29 48.47 o