#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204358.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_2204358_Fobs loop_ _publ_author_name 'Fu, Yun-Long' 'Ren, Jia-Lin' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[oxo(1,10-phenanthroline)vanadium(IV)]-di-\m-hydrogenphosphato] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1542 _journal_page_last m1543 _journal_volume 60 _journal_year 2004 _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 102.753 _cell_angle_gamma 90.000 _cell_length_a 9.8149 _cell_length_b 6.3716 _cell_length_c 9.9187 _exptl_crystal_F_000 346.00 _reflns_d_resolution_high 0.7815 _[local]_cod_data_source_file kp6002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (C12H8N2)2(V^IV^O)2(HPO4)2 in P21/m, Z = 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.56 _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 1 0 0 84.16 -0.43 2.44 o 2 0 0 1222.71 -2.93 4.28 o 3 0 0 1624.70 -4.50 6.13 o 4 0 0 183.20 4.66 9.71 o 5 0 0 1360.25 1422.38 58.99 o 6 0 0 9.65 -2.60 20.33 o 7 0 0 684.52 697.96 34.98 o 8 0 0 13.96 33.13 27.44 o 9 0 0 956.77 935.72 69.84 o 10 0 0 484.52 515.61 63.55 o 11 0 0 37.52 125.25 56.66 o 1 1 0 2198.38 2675.97 44.50 o 2 1 0 217.84 210.26 15.73 o 3 1 0 2066.20 2149.91 34.01 o 4 1 0 1720.37 2026.52 34.75 o 5 1 0 175.37 176.68 13.91 o 6 1 0 1042.38 1215.76 29.83 o 7 1 0 76.52 78.60 11.52 o 8 1 0 389.06 459.71 74.29 o 9 1 0 259.04 213.43 95.42 o 10 1 0 18.18 0.12 26.80 o 11 1 0 4.10 -47.45 50.10 o 12 1 0 113.59 135.99 77.92 o 0 2 0 41438.06 49946.46 883.53 o 1 2 0 3.88 8.19 5.53 o 2 2 0 11.92 7.57 6.20 o 3 2 0 198.07 226.93 14.76 o 4 2 0 33.11 -0.52 9.81 o 5 2 0 122.83 87.89 12.79 o 6 2 0 0.04 -14.04 11.17 o 7 2 0 78.48 85.96 15.97 o 8 2 0 0.26 -20.97 28.53 o 9 2 0 457.48 442.02 34.00 o 10 2 0 250.40 263.36 38.03 o 11 2 0 9.12 9.00 53.68 o 1 3 0 2937.87 3316.35 53.34 o 2 3 0 274.33 279.44 12.32 o 3 3 0 2360.81 2504.23 47.89 o 4 3 0 2008.54 2232.21 56.52 o 5 3 0 254.63 265.04 19.05 o 6 3 0 1549.18 1697.64 42.31 o 7 3 0 111.56 143.57 24.33 o 8 3 0 563.53 720.80 48.55 o 9 3 0 307.47 342.01 34.86 o 10 3 0 0.60 31.11 35.76 o 11 3 0 21.91 4.66 70.71 o 0 4 0 14428.33 16849.27 319.61 o 1 4 0 61.91 36.77 14.18 o 2 4 0 139.44 150.49 21.45 o 3 4 0 424.99 453.98 23.71 o 4 4 0 1.93 -11.47 13.43 o 5 4 0 219.94 219.43 20.40 o 6 4 0 0.37 7.61 19.17 o 7 4 0 123.78 180.91 28.16 o 8 4 0 1.10 25.14 27.70 o 9 4 0 421.14 497.10 54.09 o 10 4 0 238.31 354.30 53.80 o 1 5 0 162.23 176.72 21.24 o 2 5 0 2.25 -9.05 15.49 o 3 5 0 357.51 373.15 27.36 o 4 5 0 275.02 329.04 35.69 o 5 5 0 43.34 42.64 19.01 o 6 5 0 348.59 313.63 45.29 o 7 5 0 88.67 93.22 29.30 o 8 5 0 111.10 115.84 33.26 o 9 5 0 111.14 97.84 46.39 o 0 6 0 5447.36 5110.78 183.87 o 1 6 0 39.82 50.61 30.36 o 2 6 0 163.98 167.04 26.36 o 3 6 0 353.35 357.22 34.96 o 4 6 0 1.16 2.71 20.83 o 5 6 0 174.27 162.68 35.10 o 6 6 0 0.08 2.81 29.93 o 7 6 0 98.09 109.65 35.51 o 8 6 0 4.15 1.30 40.22 o 1 7 0 294.95 261.15 42.69 o 2 7 0 2.73 -12.42 31.81 o 3 7 0 363.07 408.38 49.16 o 4 7 0 291.22 340.48 48.49 o 5 7 0 54.14 39.87 37.77 o 6 7 0 410.68 459.74 72.82 o 0 8 0 1377.95 1381.65 118.97 o 1 8 0 3.23 55.80 48.76 o 2 8 0 4.60 23.46 45.58 o -10 0 1 311.26 277.57 52.05 o -9 0 1 27.21 -3.52 27.44 o -8 0 1 110.99 76.45 32.53 o -7 0 1 99.06 88.06 28.20 o -6 0 1 548.27 650.89 46.47 o -5 0 1 2019.74 2292.49 86.38 o -4 0 1 71.22 78.19 19.30 o -3 0 1 636.23 583.66 35.95 o -2 0 1 190.10 222.53 18.16 o -1 0 1 10829.13 12699.56 228.34 o 1 0 1 188.96 221.01 14.48 o 2 0 1 7265.43 8484.13 155.69 o 3 0 1 4094.08 5139.45 100.92 o 4 0 1 3397.91 4109.27 86.59 o 5 0 1 694.14 841.53 52.49 o 6 0 1 38.21 26.92 15.39 o 7 0 1 93.08 140.85 20.85 o 8 0 1 67.95 84.70 29.77 o 9 0 1 747.51 665.53 63.55 o 10 0 1 20.39 76.56 44.19 o 11 0 1 121.49 145.97 62.09 o -10 1 1 115.83 155.41 35.18 o -9 1 1 1073.49 887.63 52.41 o -8 1 1 889.83 785.90 77.27 o -7 1 1 126.93 88.23 15.52 o -6 1 1 547.45 560.77 22.22 o -5 1 1 22.33 13.74 8.93 o -4 1 1 1370.78 1630.67 33.65 o -3 1 1 1589.76 1659.30 25.72 o -2 1 1 85.44 106.69 8.50 o -1 1 1 1455.37 1657.48 37.68 o 0 1 1 1449.32 1650.62 26.11 o 1 1 1 1457.00 1635.31 26.65 o 2 1 1 864.07 970.10 16.81 o 3 1 1 1081.52 981.28 24.48 o 4 1 1 1567.16 1624.07 34.40 o 5 1 1 1258.17 1146.85 21.13 o 6 1 1 1615.35 1602.56 30.34 o 7 1 1 46.40 50.10 21.36 o 8 1 1 104.00 148.70 21.71 o 9 1 1 141.87 149.22 30.73 o 10 1 1 13.57 41.86 44.95 o 11 1 1 44.98 88.76 64.04 o -12 2 1 19.94 3.90 81.88 o -11 2 1 58.63 64.17 42.97 o -10 2 1 103.30 135.76 38.44 o -9 2 1 4.21 3.06 23.23 o -8 2 1 0.58 -5.72 18.45 o -7 2 1 2.62 14.64 15.80 o -6 2 1 122.24 146.64 24.38 o -5 2 1 232.98 268.75 26.27 o -4 2 1 31.68 28.35 13.16 o -3 2 1 71.63 140.59 10.49 o -2 2 1 584.71 709.32 19.12 o -1 2 1 2573.87 2938.32 53.15 o 0 2 1 101.93 80.18 9.88 o 1 2 1 590.72 672.60 18.90 o 2 2 1 1053.03 839.05 21.18 o 3 2 1 2490.58 2917.48 49.11 o 4 2 1 514.00 477.60 24.35 o 5 2 1 152.42 181.54 17.60 o 6 2 1 48.68 59.73 22.47 o 7 2 1 10.33 17.88 17.36 o 8 2 1 21.44 6.05 15.93 o 9 2 1 286.80 262.93 37.58 o 10 2 1 10.45 34.29 34.36 o 11 2 1 30.89 21.69 41.34 o -11 3 1 4.16 29.54 48.07 o -10 3 1 79.78 89.28 41.08 o -9 3 1 1119.47 997.92 58.61 o -8 3 1 461.73 406.97 34.01 o -7 3 1 308.01 240.07 25.17 o -6 3 1 952.47 1076.82 38.49 o -5 3 1 65.00 46.35 14.93 o -4 3 1 2228.82 2550.09 57.59 o -3 3 1 1019.68 1062.58 26.75 o -2 3 1 273.84 296.11 16.85 o -1 3 1 1702.73 1793.83 47.72 o 1 3 1 13.74 15.58 7.67 o 2 3 1 465.41 521.69 15.18 o 3 3 1 1948.03 1977.25 42.39 o 4 3 1 1039.36 1075.65 30.52 o 5 3 1 1614.71 1397.51 36.16 o 6 3 1 1675.27 1793.02 53.75 o 7 3 1 1.29 24.90 20.17 o 8 3 1 268.85 395.56 46.41 o 9 3 1 119.60 106.37 36.56 o 10 3 1 53.77 83.69 43.31 o 11 3 1 55.10 103.51 70.27 o -10 4 1 155.54 253.44 49.20 o -9 4 1 12.98 14.15 35.70 o -8 4 1 20.45 51.57 31.34 o -7 4 1 10.63 24.07 17.71 o -6 4 1 94.28 114.33 19.12 o -5 4 1 253.59 241.62 21.13 o -4 4 1 0.03 -5.89 13.15 o -3 4 1 103.34 101.62 16.99 o -2 4 1 51.01 79.99 12.73 o -1 4 1 1982.30 2143.95 44.45 o 0 4 1 569.84 521.73 20.55 o 1 4 1 73.70 84.83 12.48 o 2 4 1 1084.32 1145.00 33.41 o 3 4 1 1167.60 1253.93 35.85 o 4 4 1 472.78 484.10 24.53 o 5 4 1 176.63 159.00 23.72 o 6 4 1 1.74 -7.39 19.10 o 7 4 1 2.16 12.68 22.02 o 8 4 1 33.21 50.15 34.37 o 9 4 1 289.34 298.04 40.54 o 10 4 1 10.54 -24.37 49.04 o -9 5 1 369.48 226.23 47.57 o -8 5 1 449.96 568.04 53.09 o -7 5 1 62.51 25.58 29.87 o -6 5 1 187.47 178.18 24.56 o -5 5 1 5.45 16.14 18.17 o -4 5 1 322.93 367.68 28.46 o -3 5 1 303.85 318.68 27.38 o -2 5 1 43.75 37.31 17.61 o -1 5 1 144.23 162.23 29.11 o 0 5 1 68.35 103.65 29.81 o 1 5 1 194.00 195.36 33.66 o 2 5 1 98.78 113.75 21.01 o 3 5 1 146.48 157.60 22.95 o 4 5 1 229.12 222.95 22.65 o 5 5 1 314.67 269.25 30.49 o 6 5 1 486.17 457.00 36.94 o 7 5 1 32.43 65.19 32.17 o 8 5 1 38.72 54.57 32.65 o 9 5 1 101.84 92.91 39.18 o -8 6 1 36.45 30.09 40.26 o -7 6 1 17.44 4.80 33.85 o -6 6 1 54.48 71.87 32.91 o -5 6 1 145.56 129.51 27.47 o -4 6 1 9.30 -26.13 21.48 o -3 6 1 190.99 151.96 26.23 o -2 6 1 2.85 -2.49 18.29 o -1 6 1 1164.18 1216.12 83.10 o 0 6 1 420.10 393.34 63.82 o 1 6 1 9.01 27.96 20.38 o 2 6 1 651.74 566.15 39.40 o 3 6 1 545.74 588.72 37.59 o 4 6 1 274.75 268.65 40.26 o 5 6 1 127.94 143.38 66.86 o 6 6 1 0.69 0.83 28.83 o 7 6 1 11.02 -44.73 30.96 o -6 7 1 259.17 248.54 50.79 o -5 7 1 13.93 14.85 38.75 o -4 7 1 438.54 429.87 40.85 o -3 7 1 175.05 258.76 45.49 o -2 7 1 16.10 10.69 34.82 o -1 7 1 173.39 262.57 57.04 o 0 7 1 122.88 132.99 35.65 o 1 7 1 0.42 -15.31 31.89 o 2 7 1 57.23 24.69 33.27 o 3 7 1 265.28 270.78 44.46 o 4 7 1 131.24 84.73 35.70 o 5 7 1 345.81 297.99 71.41 o -2 8 1 12.59 -37.69 42.90 o -1 8 1 291.17 220.64 51.58 o 0 8 1 53.06 98.95 55.55 o 1 8 1 21.50 7.85 43.05 o -10 0 2 862.09 806.67 72.82 o -9 0 2 12.64 38.23 36.28 o -8 0 2 224.42 162.13 37.58 o -7 0 2 186.22 247.69 38.55 o -6 0 2 495.85 526.12 44.90 o -5 0 2 506.53 695.30 45.22 o -4 0 2 1004.20 1166.61 54.71 o -3 0 2 1226.69 1293.91 38.80 o -2 0 2 406.61 453.74 20.79 o -1 0 2 5381.90 6305.01 95.72 o 1 0 2 1332.41 1478.59 33.04 o 2 0 2 3860.32 4277.14 83.13 o 3 0 2 37.03 23.77 14.50 o 4 0 2 1427.86 1588.91 41.58 o 5 0 2 434.62 500.45 46.93 o 6 0 2 98.18 115.07 20.41 o 7 0 2 0.42 11.60 24.83 o 8 0 2 254.30 215.86 44.46 o 9 0 2 435.90 356.84 56.07 o 10 0 2 0.06 -40.56 43.54 o 11 0 2 150.72 112.89 65.83 o -11 1 2 35.84 2.44 48.10 o -10 1 2 58.73 59.37 28.31 o -9 1 2 77.87 40.57 22.55 o -8 1 2 42.57 7.38 16.29 o -7 1 2 680.01 680.55 26.71 o -6 1 2 18.34 -0.57 11.15 o -5 1 2 864.03 805.26 31.42 o -4 1 2 162.29 142.58 9.89 o -3 1 2 257.90 323.18 12.97 o -2 1 2 72.51 52.82 13.20 o -1 1 2 4155.80 4878.49 68.90 o 0 1 2 56.37 85.38 9.35 o 1 1 2 8.20 0.27 5.58 o 2 1 2 369.71 476.14 14.88 o 3 1 2 672.27 747.46 15.73 o 4 1 2 1581.65 2015.31 32.53 o 5 1 2 746.60 700.08 20.42 o 6 1 2 1067.74 1067.85 31.56 o 7 1 2 13.46 31.05 17.00 o 8 1 2 369.51 275.99 50.75 o 9 1 2 181.61 185.35 33.92 o 10 1 2 8.15 3.25 49.23 o 11 1 2 23.93 51.12 63.55 o -12 2 2 5.07 0.60 56.11 o -11 2 2 153.33 146.00 49.21 o -10 2 2 453.59 380.70 59.10 o -9 2 2 0.75 0.96 27.68 o -8 2 2 574.04 622.41 73.82 o -7 2 2 108.70 159.67 35.51 o -6 2 2 8.15 7.69 13.80 o -5 2 2 25.83 15.26 11.82 o -4 2 2 99.47 100.60 11.71 o -3 2 2 0.72 8.60 8.33 o -2 2 2 88.42 94.65 25.68 o -1 2 2 531.48 543.95 24.14 o 0 2 2 906.32 1029.54 23.98 o 1 2 2 1.46 7.80 7.44 o 2 2 2 912.30 851.64 19.17 o 3 2 2 458.84 500.14 14.16 o 4 2 2 101.12 88.69 11.39 o 5 2 2 433.82 460.30 33.47 o 6 2 2 51.61 77.27 18.29 o 7 2 2 22.70 2.80 17.95 o 8 2 2 40.79 36.44 28.19 o 9 2 2 175.86 154.29 36.20 o 10 2 2 6.70 5.56 36.36 o 11 2 2 48.54 45.71 76.67 o -11 3 2 5.24 15.87 50.70 o -10 3 2 91.06 54.20 39.51 o -9 3 2 4.21 6.67 40.99 o -8 3 2 15.70 38.72 24.80 o -7 3 2 1014.66 1190.15 54.42 o -6 3 2 86.59 74.72 18.23 o -5 3 2 1273.79 1172.79 38.63 o -4 3 2 774.01 819.17 25.78 o -3 3 2 22.45 12.84 10.95 o -2 3 2 831.72 917.33 28.85 o -1 3 2 1614.17 1696.88 40.10 o 0 3 2 304.38 340.15 23.91 o 1 3 2 122.14 118.87 12.70 o 2 3 2 17.13 23.80 10.20 o 3 3 2 1279.11 1362.44 32.70 o 4 3 2 1135.36 1157.21 39.75 o 5 3 2 1286.35 1236.00 42.29 o 6 3 2 781.48 827.67 37.96 o 7 3 2 131.50 165.78 25.26 o 8 3 2 434.19 391.43 35.08 o 9 3 2 78.27 64.69 34.89 o 10 3 2 42.60 15.77 42.62 o -10 4 2 391.50 387.55 56.99 o -9 4 2 2.80 -33.04 32.32 o -8 4 2 166.87 109.01 32.20 o -7 4 2 120.66 191.49 33.70 o -6 4 2 49.45 84.05 22.92 o -5 4 2 55.48 46.53 18.94 o -4 4 2 173.73 212.66 27.28 o -3 4 2 95.53 90.71 26.16 o -2 4 2 94.86 116.67 16.68 o -1 4 2 1013.88 1043.53 35.27 o 0 4 2 615.57 662.40 27.85 o 1 4 2 137.94 152.24 18.11 o 2 4 2 940.06 1008.16 31.95 o 3 4 2 106.90 63.56 15.71 o 4 4 2 220.81 244.89 26.00 o 5 4 2 233.34 216.71 32.26 o 6 4 2 0.21 -18.95 19.30 o 7 4 2 3.81 22.68 23.63 o 8 4 2 64.30 90.03 29.01 o 9 4 2 163.86 216.86 48.38 o 10 4 2 0.24 -1.64 47.18 o -9 5 2 62.32 22.38 39.83 o -8 5 2 5.64 3.31 48.50 o -7 5 2 227.28 263.78 42.12 o -6 5 2 10.32 0.96 20.86 o -5 5 2 261.20 240.68 47.14 o -4 5 2 128.54 92.05 34.62 o -3 5 2 139.64 168.63 30.19 o -2 5 2 2.23 0.73 13.85 o -1 5 2 485.76 482.64 24.32 o 0 5 2 67.05 34.15 25.86 o 1 5 2 5.77 -5.24 20.79 o 2 5 2 51.15 22.07 21.36 o 3 5 2 146.89 130.38 24.34 o 4 5 2 324.34 369.76 40.01 o 5 5 2 204.78 210.25 29.22 o 6 5 2 341.48 374.64 35.25 o 7 5 2 0.95 -10.18 27.58 o 8 5 2 148.00 148.94 36.34 o 9 5 2 135.99 156.16 84.21 o -8 6 2 30.85 13.78 38.01 o -7 6 2 91.11 69.65 37.55 o -6 6 2 55.96 40.22 27.32 o -5 6 2 38.52 56.51 26.27 o -4 6 2 150.69 149.86 27.42 o -3 6 2 102.36 74.95 23.91 o -2 6 2 78.43 57.23 28.29 o -1 6 2 773.03 752.24 50.38 o 0 6 2 331.13 379.20 40.81 o 1 6 2 165.19 157.35 25.41 o 2 6 2 610.25 597.02 36.36 o 3 6 2 24.19 29.00 27.47 o 4 6 2 177.22 200.26 36.57 o 5 6 2 113.63 108.53 29.92 o 6 6 2 5.18 -35.19 38.06 o 7 6 2 0.25 18.35 32.40 o -6 7 2 35.84 28.39 40.12 o -5 7 2 304.58 327.30 41.28 o -4 7 2 256.73 213.00 59.46 o -3 7 2 25.43 -20.82 37.35 o -2 7 2 99.50 84.61 36.67 o -1 7 2 179.42 135.42 66.45 o 0 7 2 10.58 16.16 33.22 o 1 7 2 8.47 -5.30 32.40 o 2 7 2 9.37 -14.31 44.35 o 3 7 2 261.23 278.52 49.46 o 4 7 2 203.70 221.68 46.76 o 5 7 2 289.35 267.45 50.36 o -1 8 2 130.27 86.28 47.70 o 0 8 2 100.69 99.29 47.36 o -11 0 3 524.35 509.97 69.57 o -10 0 3 400.13 426.95 61.11 o -9 0 3 54.50 141.96 43.76 o -8 0 3 757.27 632.67 60.13 o -7 0 3 3.54 6.67 26.24 o -6 0 3 522.50 390.08 41.59 o -5 0 3 621.38 719.86 49.89 o -4 0 3 67.59 162.36 18.47 o -3 0 3 454.42 496.21 26.60 o -2 0 3 1282.58 1387.90 41.13 o -1 0 3 2855.86 3216.51 45.86 o 0 0 3 16.70 13.75 6.87 o 1 0 3 1254.11 1288.59 30.59 o 2 0 3 1700.90 1635.46 38.62 o 3 0 3 92.29 94.17 11.06 o 4 0 3 2009.39 1874.17 69.35 o 5 0 3 788.44 846.96 52.49 o 6 0 3 6.09 29.06 25.32 o 7 0 3 5.74 -10.62 20.64 o 8 0 3 74.37 56.55 36.55 o 9 0 3 248.39 230.12 54.77 o 10 0 3 32.42 31.61 48.53 o 11 0 3 186.12 167.22 74.88 o -12 1 3 0.48 -6.24 59.54 o -11 1 3 5.85 9.86 32.90 o -10 1 3 75.78 90.72 28.36 o -9 1 3 16.08 31.40 23.51 o -8 1 3 164.40 197.67 26.92 o -7 1 3 491.57 427.74 26.55 o -6 1 3 5.09 -5.07 11.17 o -5 1 3 429.86 360.78 16.17 o -4 1 3 696.99 673.74 17.88 o -3 1 3 183.34 300.94 14.37 o -2 1 3 16.78 4.86 9.87 o -1 1 3 139.26 164.53 20.72 o 0 1 3 5.91 9.16 6.69 o 1 1 3 1029.41 1070.77 19.55 o 2 1 3 663.58 839.77 21.35 o 3 1 3 1.12 11.80 8.71 o 4 1 3 51.19 43.56 10.99 o 5 1 3 774.77 749.81 25.96 o 6 1 3 255.25 363.84 31.93 o 7 1 3 59.31 28.93 22.27 o 8 1 3 1279.06 1048.21 54.79 o 9 1 3 9.97 61.71 47.23 o 10 1 3 35.30 54.49 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