#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211537.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_2211537_Fobs loop_ _publ_author_name 'Li, Tao-Hai' 'Cao, Rong' _publ_section_title ; Redetermination of poly[hexa-\m~2~-oxo-tetraoxobis(1,10-phenanthroline)tetravanadium(V)] ; _journal_coeditor_code NG2140 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3236 _journal_page_last m3237 _journal_volume 62 _journal_year 2006 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.650 _cell_angle_gamma 90.000 _cell_length_a 9.8024 _cell_length_b 6.5184 _cell_length_c 19.8144 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file ng2140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.99 _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' '-x, -y, -z' 'x, -y-1/2, 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 2 0 0 12050.86 12218.76 115.58 o 3 0 0 364.47 370.16 7.57 o 4 0 0 6898.27 7025.33 58.57 o 5 0 0 10901.40 11078.18 61.81 o 6 0 0 4602.30 4597.61 32.69 o 7 0 0 751.36 729.65 14.10 o 8 0 0 94.75 113.96 7.29 o 9 0 0 214.89 201.78 8.59 o 10 0 0 59.31 51.96 5.77 o 11 0 0 5.26 11.48 7.76 o 12 0 0 93.73 112.84 12.24 o 1 1 0 3260.97 3207.96 23.46 o 2 1 0 1631.50 1711.30 11.25 o 3 1 0 1040.11 1096.90 11.58 o 4 1 0 4179.35 4280.72 23.64 o 5 1 0 124.03 52.21 2.68 o 6 1 0 9110.87 9239.48 48.41 o 7 1 0 6090.17 6224.11 42.72 o 8 1 0 1663.23 1597.51 16.29 o 9 1 0 2.85 7.40 2.44 o 10 1 0 387.45 391.17 11.02 o 11 1 0 692.53 680.43 15.16 o 12 1 0 498.01 494.67 18.78 o 1 2 0 732.32 544.75 15.58 o 2 2 0 2912.88 2796.80 25.59 o 3 2 0 614.77 651.14 9.49 o 4 2 0 1003.60 985.96 11.16 o 5 2 0 1920.08 1821.88 28.04 o 6 2 0 524.15 483.42 9.49 o 7 2 0 26.45 21.39 2.10 o 8 2 0 27.10 28.17 4.28 o 9 2 0 425.83 396.32 9.91 o 10 2 0 19.68 19.36 3.89 o 11 2 0 168.41 160.40 10.50 o 12 2 0 270.79 282.95 11.20 o 1 3 0 1795.37 2077.19 22.17 o 2 3 0 24.99 23.61 3.34 o 3 3 0 26.48 26.42 2.89 o 4 3 0 4323.95 4419.05 36.80 o 5 3 0 453.01 368.31 9.70 o 6 3 0 5504.23 5535.50 40.57 o 7 3 0 3119.41 3149.85 41.77 o 8 3 0 687.23 672.95 12.22 o 9 3 0 75.56 60.72 6.33 o 10 3 0 457.46 484.41 13.52 o 11 3 0 573.32 609.34 17.56 o 1 4 0 5597.01 5364.99 43.47 o 2 4 0 3212.01 3316.89 30.87 o 3 4 0 89.02 97.63 4.95 o 4 4 0 2165.84 2233.01 22.37 o 5 4 0 3502.60 3464.41 73.01 o 6 4 0 1591.35 1477.32 42.62 o 7 4 0 320.31 303.90 11.84 o 8 4 0 50.87 43.00 6.07 o 9 4 0 151.94 153.04 12.59 o 10 4 0 14.12 10.64 3.05 o 11 4 0 17.39 29.49 5.99 o 1 5 0 18.91 23.47 4.69 o 2 5 0 1202.86 1200.51 18.92 o 3 5 0 573.34 524.08 16.47 o 4 5 0 714.85 732.84 19.08 o 5 5 0 193.92 197.32 9.92 o 6 5 0 3582.03 3601.94 51.76 o 7 5 0 2803.82 2841.78 54.19 o 8 5 0 1121.93 1097.94 20.06 o 9 5 0 2.50 1.48 3.36 o 10 5 0 197.20 186.78 19.04 o 0 6 0 21831.76 22589.91 746.28 o 1 6 0 1451.72 1569.21 33.36 o 2 6 0 980.14 984.24 25.81 o 3 6 0 46.85 44.74 7.36 o 4 6 0 651.72 663.18 48.76 o 5 6 0 916.24 947.52 25.13 o 6 6 0 351.74 365.59 51.25 o 7 6 0 69.43 49.17 9.81 o 8 6 0 19.04 17.84 5.16 o 1 7 0 279.86 272.13 17.23 o 2 7 0 4.90 8.35 3.37 o 3 7 0 51.32 47.67 8.33 o 4 7 0 1197.81 1151.85 81.54 o 5 7 0 314.45 336.33 16.54 o 6 7 0 1464.46 1525.20 63.36 o 7 7 0 765.61 818.56 40.39 o 1 8 0 744.00 840.13 30.16 o 2 8 0 455.94 418.95 20.10 o 3 8 0 20.65 11.88 6.47 o 4 8 0 344.82 301.01 16.51 o -12 0 1 111.56 111.02 12.43 o -11 0 1 13.68 10.39 5.86 o -10 0 1 2.69 11.10 3.97 o -9 0 1 335.69 314.69 11.07 o -8 0 1 55.75 61.04 5.82 o -7 0 1 136.96 138.21 7.91 o -6 0 1 456.14 440.98 12.13 o -5 0 1 150.35 121.67 5.43 o -4 0 1 147.66 166.61 5.21 o -3 0 1 726.94 722.34 10.55 o -2 0 1 757.31 808.69 7.07 o -1 0 1 845.17 896.31 7.22 o 1 0 1 1.70 3.80 0.53 o 2 0 1 22.51 30.74 2.09 o 3 0 1 10.88 12.54 3.00 o 4 0 1 264.74 236.88 6.30 o 5 0 1 2529.05 2657.88 29.01 o 6 0 1 5.95 7.63 3.48 o 7 0 1 107.50 109.43 8.10 o 8 0 1 426.23 405.61 14.42 o 9 0 1 1.78 7.57 2.90 o 10 0 1 178.74 165.07 14.77 o 11 0 1 1.50 8.16 6.84 o 12 0 1 74.56 75.43 9.75 o -12 1 1 702.29 694.97 25.27 o -11 1 1 99.62 96.18 6.38 o -10 1 1 4.05 5.34 2.88 o -9 1 1 487.81 472.64 11.98 o -8 1 1 928.93 955.07 12.21 o -7 1 1 4259.90 4287.09 31.59 o -6 1 1 2533.03 2562.26 16.05 o -5 1 1 71.41 61.95 2.97 o -4 1 1 50.40 53.89 2.64 o -3 1 1 287.46 302.60 4.34 o -2 1 1 754.56 764.60 5.75 o -1 1 1 134.09 138.61 2.18 o 0 1 1 29.40 29.46 1.30 o 1 1 1 22.13 21.31 1.26 o 2 1 1 2.45 5.99 1.33 o 3 1 1 41.46 47.84 1.60 o 4 1 1 1407.79 1540.71 9.90 o 5 1 1 4.20 1.85 1.88 o 6 1 1 941.98 937.87 13.51 o 7 1 1 833.20 817.24 10.47 o 8 1 1 0.20 6.33 2.57 o 9 1 1 221.72 222.99 9.58 o 10 1 1 907.04 865.46 14.04 o 11 1 1 436.47 448.83 13.93 o 12 1 1 364.96 334.60 15.20 o -12 2 1 275.01 242.90 10.51 o -11 2 1 7.39 7.14 2.64 o -10 2 1 1.14 7.01 2.97 o -9 2 1 383.18 363.78 9.54 o -8 2 1 226.55 208.43 7.43 o -7 2 1 8.22 6.46 1.78 o -6 2 1 28.30 22.12 3.09 o -5 2 1 6.46 7.09 2.11 o -4 2 1 88.97 95.41 2.59 o -3 2 1 191.87 195.44 3.41 o -2 2 1 110.33 105.09 2.89 o -1 2 1 165.13 160.06 6.16 o 0 2 1 99.12 101.80 5.82 o 1 2 1 2.65 2.40 1.16 o 2 2 1 13.72 15.06 1.03 o 3 2 1 39.24 46.40 2.98 o 4 2 1 50.76 43.22 3.34 o 5 2 1 1209.59 1208.14 13.28 o 6 2 1 35.39 32.14 3.83 o 7 2 1 73.65 89.65 6.24 o 8 2 1 199.92 199.89 7.06 o 9 2 1 28.13 13.27 4.46 o 10 2 1 34.53 19.20 5.71 o 11 2 1 30.87 34.74 5.10 o 12 2 1 97.16 98.40 11.10 o -11 3 1 139.60 129.89 10.06 o -10 3 1 4.46 13.20 3.83 o -9 3 1 236.79 236.51 7.77 o -8 3 1 561.29 539.32 10.89 o -7 3 1 2748.99 2770.14 25.26 o -6 3 1 1841.47 1850.30 19.86 o -5 3 1 176.99 162.45 6.33 o -4 3 1 1.91 0.91 0.55 o -3 3 1 69.72 73.12 4.08 o -2 3 1 248.14 273.02 6.69 o -1 3 1 72.53 80.18 5.01 o 0 3 1 27.65 28.42 3.85 o 1 3 1 15.17 19.02 5.49 o 2 3 1 0.27 3.00 1.87 o 3 3 1 30.27 26.92 2.20 o 4 3 1 706.24 718.80 16.83 o 5 3 1 12.15 10.73 2.73 o 6 3 1 482.10 466.99 10.07 o 7 3 1 390.11 381.40 9.26 o 8 3 1 8.01 11.63 2.85 o 9 3 1 205.54 205.98 12.31 o 10 3 1 714.79 638.27 17.47 o 11 3 1 303.61 324.72 13.90 o -11 4 1 1.49 5.63 4.66 o -10 4 1 2.55 9.48 4.66 o -9 4 1 201.58 198.32 11.38 o -8 4 1 26.87 26.37 4.59 o -7 4 1 40.86 32.79 4.44 o -6 4 1 170.38 178.78 10.30 o -5 4 1 78.00 76.13 7.97 o -4 4 1 15.53 13.65 2.15 o -3 4 1 200.87 223.01 7.62 o -2 4 1 267.02 283.05 10.82 o -1 4 1 243.67 271.47 12.23 o 0 4 1 124.31 160.24 9.57 o 1 4 1 0.12 3.50 1.65 o 2 4 1 0.59 2.31 2.07 o 3 4 1 0.22 5.37 1.63 o 4 4 1 125.88 121.71 4.58 o 5 4 1 807.78 803.95 23.28 o 6 4 1 0.25 0.34 3.85 o 7 4 1 36.41 30.05 5.82 o 8 4 1 202.10 192.64 10.34 o 9 4 1 1.52 12.17 4.85 o 10 4 1 80.81 76.38 7.56 o -10 5 1 6.97 4.70 7.53 o -9 5 1 322.50 305.40 13.87 o -8 5 1 578.16 530.12 16.12 o -7 5 1 1554.02 1624.90 25.66 o -6 5 1 793.06 750.38 18.81 o -5 5 1 19.36 15.93 2.53 o -4 5 1 35.71 20.40 5.39 o -3 5 1 149.52 137.88 7.17 o -2 5 1 139.70 152.64 8.32 o -1 5 1 22.14 19.26 4.46 o 0 5 1 2.61 2.79 3.15 o 1 5 1 2.77 1.12 2.11 o 2 5 1 1.68 5.34 2.22 o 3 5 1 2.88 6.93 2.48 o 4 5 1 275.10 250.89 19.83 o 5 5 1 49.87 55.73 8.11 o 6 5 1 388.25 396.41 42.11 o 7 5 1 330.82 323.12 12.65 o 8 5 1 3.17 5.04 4.62 o 9 5 1 104.64 90.78 8.75 o -8 6 1 28.07 28.78 6.54 o -7 6 1 1.95 7.31 4.31 o -6 6 1 42.06 55.24 13.32 o -5 6 1 24.98 17.35 6.18 o -4 6 1 0.93 -0.26 6.66 o -3 6 1 57.66 76.27 8.44 o -2 6 1 88.62 84.67 8.12 o -1 6 1 65.56 88.91 8.86 o 0 6 1 50.84 64.40 9.61 o 1 6 1 0.34 10.36 5.18 o 2 6 1 0.01 6.77 2.91 o 3 6 1 0.28 3.09 3.28 o 4 6 1 53.67 53.21 12.22 o 5 6 1 286.14 275.60 16.32 o 6 6 1 0.16 0.27 3.76 o 7 6 1 14.80 21.25 10.63 o 8 6 1 87.05 83.95 9.17 o -7 7 1 689.38 619.60 43.94 o -6 7 1 483.64 467.15 33.44 o -5 7 1 78.43 56.29 12.87 o -4 7 1 4.77 14.89 5.74 o -3 7 1 16.71 17.86 6.42 o -2 7 1 27.04 15.70 5.75 o -1 7 1 8.99 9.85 6.04 o 0 7 1 3.71 7.94 4.77 o 1 7 1 2.47 4.45 3.35 o 2 7 1 0.38 5.37 8.41 o 3 7 1 3.50 -0.56 7.87 o 4 7 1 115.54 100.24 10.97 o 5 7 1 23.26 15.14 7.59 o 6 7 1 104.36 76.93 9.73 o -4 8 1 0.17 9.15 9.00 o -3 8 1 24.12 18.77 9.37 o -2 8 1 46.69 42.81 8.82 o -1 8 1 28.42 35.59 12.22 o 0 8 1 31.49 13.97 10.90 o 1 8 1 0.10 2.94 4.16 o 2 8 1 0.46 3.34 4.79 o 3 8 1 0.08 4.74 4.76 o -12 0 2 137.69 136.51 15.53 o -11 0 2 7.15 11.26 9.99 o -10 0 2 148.38 143.66 8.21 o -9 0 2 112.32 130.75 11.63 o -8 0 2 186.78 173.20 8.77 o -7 0 2 47.82 53.77 5.32 o -6 0 2 463.10 460.10 12.38 o -5 0 2 326.37 386.91 8.53 o -4 0 2 18345.69 19869.32 123.40 o -3 0 2 10995.70 11255.66 71.50 o 0 0 2 761.04 890.89 8.83 o 1 0 2 0.25 7.43 1.22 o 2 0 2 8069.96 8101.12 74.01 o 3 0 2 5300.06 5093.13 54.18 o 4 0 2 8641.58 8042.32 56.83 o 5 0 2 7326.65 7119.19 68.20 o 6 0 2 535.24 569.99 15.20 o 7 0 2 98.36 91.93 12.18 o 8 0 2 254.54 253.76 9.73 o 9 0 2 448.55 411.98 12.40 o 10 0 2 22.41 23.81 8.23 o 11 0 2 5.78 13.98 5.74 o 12 0 2 18.68 16.61 8.93 o -12 1 2 123.08 138.38 12.66 o -11 1 2 0.08 7.77 3.06 o -10 1 2 48.06 60.91 4.91 o -9 1 2 2337.41 2216.89 23.49 o -8 1 2 2839.76 3016.39 24.86 o -7 1 2 5273.63 5221.84 36.95 o -6 1 2 1985.98 1822.41 13.37 o -5 1 2 1820.59 2113.68 18.87 o -4 1 2 1572.06 1580.56 10.67 o -3 1 2 4044.17 3944.42 22.14 o -2 1 2 24022.16 23299.76 208.22 o -1 1 2 6864.18 7345.73 35.71 o 0 1 2 7285.15 7469.07 38.71 o 1 1 2 7647.34 7914.19 43.52 o 2 1 2 20.79 26.67 1.50 o 3 1 2 4417.33 4540.08 25.27 o 4 1 2 2050.97 1968.62 15.96 o 5 1 2 3358.64 3419.27 32.73 o 6 1 2 1198.81 1169.38 12.34 o 7 1 2 28.51 24.57 3.03 o 8 1 2 2112.92 2115.97 18.51 o 9 1 2 2836.81 2867.81 32.85 o 10 1 2 1226.33 1251.70 16.84 o 11 1 2 395.79 384.12 12.06 o 12 1 2 188.06 185.38 11.42 o -12 2 2 251.67 262.17 13.57 o -11 2 2 15.15 16.83 3.91 o -10 2 2 34.93 19.86 4.23 o -9 2 2 569.16 521.27 11.44 o -8 2 2 1169.12 1116.11 14.99 o -7 2 2 320.89 304.37 7.64 o -6 2 2 8.49 9.99 2.02 o -5 2 2 437.80 475.23 6.28 o -4 2 2 5376.81 5863.90 38.60 o -3 2 2 564.57 437.04 6.48 o -2 2 2 2186.15 1896.75 18.94 o -1 2 2 12506.85 12652.91 97.92 o 0 2 2 313.98 237.86 7.13 o 1 2 2 975.16 1121.22 10.41 o 2 2 2 95.13 48.05 1.40 o 3 2 2 13.48 53.25 2.69 o 4 2 2 1207.70 968.22 10.73 o 5 2 2 2936.72 2784.79 22.35 o 6 2 2 658.81 684.96 11.70 o 7 2 2 100.70 117.05 6.54 o 8 2 2 55.48 47.02 4.16 o 9 2 2 4.78 4.83 2.61 o 10 2 2 29.78 27.62 6.68 o 11 2 2 0.02 8.18 5.61 o -11 3 2 16.84 19.88 4.95 o -10 3 2 3.98 15.59 4.39 o -9 3 2 1553.99 1517.14 17.71 o -8 3 2 2099.19 2179.96 24.46 o -7 3 2 4354.09 4348.20 33.49 o -6 3 2 2376.16 2298.58 20.64 o -5 3 2 2346.81 2503.85 25.80 o -4 3 2 249.61 250.56 6.63 o -3 3 2 2015.95 1927.37 19.11 o -2 3 2 11914.91 12341.72 65.75 o -1 3 2 6727.97 7126.19 52.29 o 0 3 2 7228.67 8022.55 57.18 o 1 3 2 462.64 525.13 9.83 o 2 3 2 389.25 387.00 5.79 o 3 3 2 2265.58 2293.27 13.54 o 4 3 2 726.06 650.88 13.15 o 5 3 2 1048.36 1048.70 14.09 o 6 3 2 207.41 202.53 7.60 o 7 3 2 190.54 174.88 7.09 o 8 3 2 1755.45 1709.77 37.91 o 9 3 2 2051.33 2042.17 24.90 o 10 3 2 778.18 814.76 19.88 o 11 3 2 198.51 189.69 16.44 o -11 4 2 8.86 18.78 6.14 o -10 4 2 74.46 70.81 6.37 o -9 4 2 92.77 90.97 7.44 o -8 4 2 149.80 142.61 9.46 o -7 4 2 3.81 7.57 3.44 o -6 4 2 121.69 112.00 7.55 o -5 4 2 112.83 114.64 7.97 o -4 4 2 4629.17 4870.60 56.58 o -3 4 2 3414.92 3395.29 31.03 o -2 4 2 6654.33 6801.51 52.84 o -1 4 2 12217.03 12980.49 288.02 o 0 4 2 851.75 762.72 15.17 o 1 4 2 0.13 4.83 3.00 o 2 4 2 2254.07 2260.16 23.69 o 3 4 2 2570.14 2471.82 24.63 o 4 4 2 3925.93 3923.54 57.14 o 5 4 2 2858.87 2851.61 35.85 o 6 4 2 355.46 351.22 12.19 o 7 4 2 15.32 18.55 4.28 o 8 4 2 90.15 69.65 8.20 o 9 4 2 223.54 209.51 11.42 o 10 4 2 8.20 10.00 3.64 o -10 5 2 83.82 67.41 12.51 o -9 5 2 1430.78 1391.57 27.71 o -8 5 2 1299.15 1270.84 25.70 o -7 5 2 1701.22 1708.93 22.91 o -6 5 2 351.23 353.11 16.83 o -5 5 2 133.89 122.72 10.66 o -4 5 2 1035.61 1006.64 21.93 o -3 5 2 1852.69 1878.35 27.75 o -2 5 2 3331.86 3332.45 34.98 o -1 5 2 726.72 716.89 20.85 o 0 5 2 350.21 387.07 16.10 o 1 5 2 1649.04 1716.07 26.63 o 2 5 2 28.41 27.94 4.49 o 3 5 2 843.41 873.86 19.76 o 4 5 2 1164.92 1112.59 20.34 o 5 5 2 2067.41 2102.15 31.98 o 6 5 2 893.43 874.09 29.07 o 7 5 2 1.81 -0.62 4.37 o 8 5 2 786.29 768.34 21.82 o 9 5 2 1563.55 1521.02 32.36 o -8 6 2 216.43 211.65 21.76 o -7 6 2 15.10 14.56 6.29 o -6 6 2 17.15 9.21 4.77 o -5 6 2 77.39 81.21 10.02 o -4 6 2 1281.22 1317.43 26.00 o -3 6 2 798.91 868.40 23.63 o -2 6 2 1871.63 1960.12 27.98 o -1 6 2 4149.23 4395.94 56.24 o 0 6 2 272.33 253.30 20.12 o 1 6 2 21.40 16.97 6.77 o 2 6 2 454.50 480.68 12.60 o 3 6 2 755.07 778.41 23.33 o 4 6 2 1381.76 1439.67 28.57 o 5 6 2 1026.59 1061.18 32.48 o 6 6 2 241.52 239.37 13.79 o 7 6 2 2.74 3.15 5.97 o 8 6 2 3.46 6.81 4.86 o -7 7 2 1301.81 1246.72 33.51 o -6 7 2 681.67 703.61 31.56 o -5 7 2 614.31 621.38 32.85 o -4 7 2 62.47 54.01 7.90 o -3 7 2 610.20 595.71 19.19 o -2 7 2 1669.47 1616.21 75.94 o -1 7 2 1207.67 1154.30 31.09 o 0 7 2 1363.91 1315.86 31.51 o 1 7 2 12.59 10.14 4.27 o 2 7 2 86.16 85.48 10.92 o 3 7 2 351.97 348.05 28.46 o 4 7 2 191.12 170.30 13.21 o 5 7 2 275.72 294.75 46.13 o 6 7 2 31.70 18.64 8.20 o -4 8 2 564.45 466.20 29.27 o -3 8 2 442.74 430.50 29.92 o -2 8 2 999.99 1001.13 57.03 o -1 8 2 2086.81 2160.69 56.60 o 0 8 2 112.06 137.55 20.63 o 1 8 2 3.63 8.16 3.73 o 2 8 2 245.39 258.45 15.83 o 3 8 2 541.74 585.65 23.19 o -12 0 3 35.73 15.86 7.32 o -11 0 3 307.89 294.09 14.94 o -10 0 3 52.80 62.52 8.72 o -9 0 3 295.18 303.71 10.60 o -8 0 3 644.36 610.76 14.61 o -7 0 3 0.07 1.92 3.60 o -6 0 3 11.34 17.64 5.69 o -5 0 3 235.94 215.41 6.55 o -4 0 3 7117.46 7631.46 93.32 o -3 0 3 2472.20 2498.98 27.75 o -2 0 3 2091.61 2091.93 22.97 o -1 0 3 594.09 606.13 11.93 o 0 0 3 0.90 3.94 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