#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180831 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016274.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_2016274_Fobs loop_ _publ_author_name 'Lian, Zhao-Xun' 'Liu, Ping' 'Zhang, Jia-Min' 'Wang, Tian-Xi' 'Lou, Tian-Jun' _publ_section_title ; catena-Poly[[(2,2'-bipyridyl)oxidovanadium]-di-\m~2~-oxido-[(2,2'-bipyridyl)oxidovanadium]-\m~3~-selenito-bis[(2,2'-bipyridyl)dioxidovanadium]-\m~3~-selenito] ; _journal_coeditor_code LN3059 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m525 _journal_page_last m527 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.527 _cell_angle_beta 75.493 _cell_angle_gamma 76.412 _cell_length_a 9.8164 _cell_length_b 10.0262 _cell_length_c 11.0902 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ln3059Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.13 _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 1306.95 202.00 1.75 o 2 0 0 963.56 909.75 18.72 o 3 0 0 10523.64 11391.26 265.86 o 4 0 0 6180.78 6159.46 156.83 o 5 0 0 20.39 17.50 1.48 o 6 0 0 11.40 14.38 1.63 o 7 0 0 278.87 303.81 5.07 o 8 0 0 1306.58 1365.36 32.53 o 9 0 0 358.70 365.91 9.10 o 10 0 0 31.06 30.40 2.97 o -10 1 0 726.66 766.44 37.48 o -9 1 0 840.08 851.69 21.50 o -8 1 0 2348.32 2365.03 29.09 o -7 1 0 1770.75 1821.85 44.13 o -6 1 0 4638.02 4784.55 97.07 o -5 1 0 1457.75 1492.50 20.53 o -4 1 0 5365.90 5399.43 135.53 o -3 1 0 6260.99 6994.58 95.50 o -2 1 0 2017.26 2143.61 27.37 o -1 1 0 904.92 999.26 0.97 o 1 1 0 5185.46 4660.93 151.79 o 2 1 0 217.40 229.10 1.96 o 3 1 0 6.68 13.20 2.22 o 4 1 0 669.71 633.27 7.91 o 5 1 0 205.94 207.96 11.49 o 6 1 0 700.82 783.65 13.73 o 7 1 0 18.20 19.72 1.04 o 8 1 0 48.15 45.25 1.34 o 9 1 0 1555.59 1584.73 24.53 o 10 1 0 460.20 432.51 2.99 o 11 1 0 4.63 9.64 3.11 o -10 2 0 560.76 572.62 19.29 o -9 2 0 2122.90 2178.96 34.37 o -8 2 0 13.99 14.68 2.97 o -7 2 0 61.89 69.16 1.63 o -6 2 0 1980.83 2011.26 30.67 o -5 2 0 3141.22 3230.67 51.27 o -4 2 0 649.99 632.54 4.99 o -3 2 0 3810.96 4308.37 97.37 o -2 2 0 622.97 660.04 1.22 o -1 2 0 344.32 360.66 0.76 o 0 2 0 685.11 629.10 6.40 o 1 2 0 1439.50 1359.20 13.45 o 2 2 0 7444.09 7144.93 9.47 o 3 2 0 1316.97 1275.17 1.57 o 4 2 0 479.40 403.03 0.91 o 5 2 0 5467.29 5372.08 129.69 o 6 2 0 6232.85 6235.62 8.37 o 7 2 0 1386.56 1334.30 2.90 o 8 2 0 1476.72 1414.29 3.36 o 9 2 0 1570.72 1542.00 3.96 o 10 2 0 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215.45 241.22 12.99 o 4 4 0 2165.64 2066.79 3.32 o 5 4 0 11.40 15.27 1.48 o 6 4 0 395.28 375.48 9.43 o 7 4 0 431.36 414.88 16.31 o 8 4 0 5.48 6.97 1.48 o 9 4 0 1491.14 1407.67 3.80 o 10 4 0 174.09 173.03 2.53 o 11 4 0 264.64 254.79 3.13 o -8 5 0 708.48 703.76 16.64 o -7 5 0 2208.76 2245.42 36.29 o -6 5 0 57.65 65.44 1.48 o -5 5 0 238.10 251.28 1.64 o -4 5 0 6469.60 6871.41 183.68 o -3 5 0 409.04 383.32 5.24 o -2 5 0 39.82 43.33 1.19 o -1 5 0 120.81 173.91 5.50 o 0 5 0 33.33 24.04 1.48 o 1 5 0 1826.67 2019.27 19.46 o 2 5 0 8166.93 7875.31 148.49 o 3 5 0 29.04 26.56 1.78 o 4 5 0 381.98 349.06 1.80 o 5 5 0 1198.44 1157.10 3.05 o 6 5 0 2423.90 2362.36 63.30 o 7 5 0 51.10 51.79 5.94 o 8 5 0 70.96 66.79 4.90 o 9 5 0 1532.36 1508.28 58.58 o 10 5 0 1311.03 1333.04 53.27 o 11 5 0 0.31 2.08 3.11 o -8 6 0 39.65 41.08 3.26 o -7 6 0 670.50 689.83 13.19 o -6 6 0 7.82 8.75 2.96 o -5 6 0 332.50 338.43 7.16 o -4 6 0 1800.35 1834.26 17.36 o -3 6 0 753.79 819.42 14.16 o -2 6 0 1224.92 1233.57 9.91 o -1 6 0 692.55 724.18 15.08 o 0 6 0 719.84 695.27 15.41 o 1 6 0 1023.81 1033.36 17.98 o 2 6 0 1778.49 1590.70 20.04 o 3 6 0 1675.76 1667.99 4.18 o 4 6 0 1427.46 1336.48 14.12 o 5 6 0 458.03 473.98 2.55 o 6 6 0 4251.69 4569.48 9.19 o 7 6 0 747.43 773.71 21.21 o 8 6 0 4.36 7.41 6.97 o 9 6 0 276.72 285.04 11.02 o 10 6 0 1194.64 1176.36 57.23 o -7 7 0 1591.00 1564.83 39.01 o -6 7 0 2.96 6.23 2.96 o -5 7 0 310.63 326.97 9.84 o -4 7 0 2188.85 2234.98 42.70 o -3 7 0 530.88 537.74 8.84 o -2 7 0 1875.96 1858.82 52.37 o -1 7 0 835.50 789.31 13.29 o 0 7 0 3992.86 4044.64 76.53 o 1 7 0 442.81 433.78 5.99 o 2 7 0 3168.77 3104.02 9.86 o 3 7 0 103.07 91.53 1.49 o 4 7 0 1366.34 1280.98 11.45 o 5 7 0 9.46 10.97 2.22 o 6 7 0 49.40 52.67 2.67 o 7 7 0 418.51 478.03 3.14 o 8 7 0 154.58 158.74 11.74 o 9 7 0 31.57 33.81 3.41 o 10 7 0 721.86 748.45 34.47 o -6 8 0 203.50 196.12 6.54 o -5 8 0 343.37 331.49 11.63 o -4 8 0 1336.28 1270.01 28.95 o -3 8 0 1496.62 1517.86 37.29 o -2 8 0 146.24 153.69 2.82 o -1 8 0 138.13 144.18 2.82 o 0 8 0 1850.74 1842.85 24.14 o 1 8 0 965.03 971.84 3.63 o 2 8 0 907.78 971.70 33.99 o 3 8 0 3.59 5.93 2.22 o 4 8 0 79.66 82.40 4.16 o 5 8 0 112.58 118.99 4.01 o 6 8 0 547.32 580.51 3.44 o 8 8 0 433.35 461.92 3.73 o 9 8 0 87.50 101.97 8.02 o -5 9 0 75.96 74.35 4.30 o -4 9 0 205.09 204.48 11.90 o -3 9 0 208.75 201.25 3.27 o -2 9 0 715.56 716.85 12.46 o -1 9 0 16.87 23.72 6.52 o 0 9 0 37.96 35.01 3.56 o 1 9 0 32.86 33.08 1.48 o 2 9 0 1342.42 1320.47 26.75 o 3 9 0 10.17 8.01 7.12 o 4 9 0 2.42 3.71 2.22 o 5 9 0 765.75 788.57 5.56 o 6 9 0 1740.05 1860.57 5.65 o 7 9 0 395.64 398.66 3.73 o 8 9 0 25.34 41.22 3.41 o 9 9 0 394.90 385.01 3.43 o -3 10 0 128.38 129.51 4.01 o -2 10 0 1803.28 1798.10 44.98 o -1 10 0 952.70 959.89 25.59 o 0 10 0 543.39 535.23 15.56 o 1 10 0 130.66 145.00 4.90 o 2 10 0 2175.09 2179.99 72.71 o 3 10 0 526.86 529.04 8.97 o 4 10 0 144.73 147.85 2.53 o 5 10 0 16.61 18.24 2.52 o 6 10 0 1186.85 1268.77 4.99 o 7 10 0 140.95 150.64 3.86 o 8 10 0 4.86 3.56 3.85 o -1 11 0 939.18 943.00 28.12 o 0 11 0 148.54 150.95 8.17 o 1 11 0 92.18 101.09 6.68 o 2 11 0 118.22 123.26 3.56 o 3 11 0 30.26 29.21 2.52 o 4 11 0 0.66 -0.15 3.26 o 5 11 0 79.95 86.52 4.01 o 6 11 0 474.14 485.82 4.48 o -6 -11 1 158.68 164.93 4.16 o -5 -11 1 738.87 790.65 3.75 o -4 -11 1 8.17 5.19 3.71 o -3 -11 1 40.10 49.24 3.41 o -2 -11 1 2.00 9.93 1.78 o -1 -11 1 118.84 136.92 5.64 o 0 -11 1 23.17 20.17 3.71 o 1 -11 1 724.47 730.16 27.73 o -7 -10 1 1.13 4.45 3.71 o -6 -10 1 24.94 26.99 3.56 o -5 -10 1 1408.75 1462.14 19.41 o -4 -10 1 6.51 5.34 2.96 o -3 -10 1 748.97 731.54 12.61 o -2 -10 1 120.49 129.08 3.12 o -1 -10 1 253.37 275.11 8.04 o 0 -10 1 440.60 457.69 9.86 o 1 -10 1 606.28 622.64 17.22 o 2 -10 1 331.50 338.12 7.00 o 3 -10 1 767.10 754.57 25.50 o -7 -9 1 580.35 656.28 4.19 o -6 -9 1 3.46 2.67 3.26 o -5 -9 1 2833.92 2984.36 12.91 o -4 -9 1 660.57 674.30 2.40 o -3 -9 1 58.54 66.33 3.26 o -2 -9 1 74.54 83.87 2.37 o -1 -9 1 1763.49 1826.26 42.71 o 0 -9 1 34.64 47.31 5.78 o 1 -9 1 46.21 45.40 1.93 o 2 -9 1 35.39 44.20 2.22 o 3 -9 1 681.32 679.39 16.49 o 4 -9 1 186.27 173.79 9.37 o 5 -9 1 10.82 8.30 5.04 o -9 -8 1 1641.88 1723.88 82.21 o -8 -8 1 1194.43 1139.04 48.05 o -7 -8 1 168.62 185.38 3.57 o -6 -8 1 484.29 505.58 3.44 o -5 -8 1 407.40 424.85 3.14 o -4 -8 1 217.89 210.21 3.72 o -3 -8 1 96.38 109.76 8.32 o -2 -8 1 160.80 155.27 4.91 o -1 -8 1 517.74 517.19 14.23 o 0 -8 1 247.26 235.83 5.51 o 1 -8 1 614.00 611.23 15.60 o 2 -8 1 95.03 97.56 2.23 o 3 -8 1 42.14 48.36 2.52 o 4 -8 1 757.89 762.03 26.13 o 5 -8 1 211.55 193.36 4.46 o 6 -8 1 186.31 179.87 3.57 o -10 -7 1 77.22 75.83 6.68 o -9 -7 1 1673.63 1883.92 6.24 o -8 -7 1 754.22 760.29 32.13 o -7 -7 1 212.03 229.60 3.27 o -5 -7 1 203.21 204.97 2.68 o -4 -7 1 281.66 273.68 2.39 o -3 -7 1 2422.39 2231.66 14.69 o -2 -7 1 35.50 34.27 2.08 o -1 -7 1 1559.49 1619.01 50.22 o 0 -7 1 1830.98 1774.82 35.98 o 1 -7 1 5573.16 5510.21 165.53 o 2 -7 1 860.94 839.56 15.54 o 3 -7 1 655.19 648.84 16.82 o 4 -7 1 260.87 261.71 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