#------------------------------------------------------------------------------ #$Date: 2010-06-08 21:54:03 +0300 (Tue, 08 Jun 2010) $ #$Revision: 1208 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225895.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_2225895_Fobs loop_ _publ_author_name 'Cui, Ji-Wen' 'Cui, Xiao-Bing' 'Yu, Hai-Hui' 'Xu, Ji-Qing' 'Wang, Shu-Hong' _publ_section_title ; Poly[tetrakis(2,2'-bipyridine)undeca-\m-oxido-hexaoxidodicopper(II)hexavanadium(V)] ; _journal_coeditor_code HY2298 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m568 _journal_volume 66 _journal_year 2010 _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 92.003 _cell_angle_gamma 90.000 _cell_length_a 15.5124 _cell_length_b 14.7611 _cell_length_c 10.4702 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8088 _[local]_cod_data_source_file hy2298Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' y in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 414.11 _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 2 0 0 48572.26 49525.85 603.14 o 3 0 0 131.11 100.47 6.83 o 4 0 0 743.29 1009.87 21.37 o 5 0 0 35545.77 37576.88 482.71 o 6 0 0 13785.08 13404.06 165.72 o 7 0 0 30.42 35.84 8.98 o 8 0 0 159.88 128.47 14.08 o 9 0 0 2862.12 2620.36 74.40 o 10 0 0 335.95 283.60 19.71 o 11 0 0 7565.45 7556.95 156.45 o 12 0 0 11929.56 12073.63 191.72 o 13 0 0 15721.77 16232.41 242.16 o 14 0 0 3649.38 4043.05 384.25 o 15 0 0 52.47 99.42 27.01 o 16 0 0 7.19 10.04 20.47 o 17 0 0 27.34 28.01 23.54 o 18 0 0 1765.52 1783.27 119.63 o 19 0 0 247.16 249.23 61.04 o 2 1 0 751.25 935.64 13.83 o 3 1 0 17747.87 18565.13 118.26 o 4 1 0 36057.49 37888.24 215.14 o 5 1 0 6441.81 7228.80 52.44 o 6 1 0 3137.01 3272.89 52.69 o 7 1 0 804.55 907.89 18.29 o 8 1 0 2653.73 2812.39 35.30 o 9 1 0 804.66 818.42 20.31 o 10 1 0 892.24 827.40 25.41 o 11 1 0 1964.74 2043.34 39.43 o 12 1 0 979.38 994.99 34.41 o 13 1 0 372.86 443.41 30.97 o 14 1 0 699.16 684.24 32.44 o 15 1 0 298.41 344.43 29.11 o 16 1 0 9.51 23.40 15.63 o 17 1 0 1899.38 1959.58 67.28 o 18 1 0 698.85 666.18 45.80 o 19 1 0 729.22 662.01 58.68 o 0 2 0 27812.42 30094.38 313.20 o 1 2 0 7518.91 8884.41 64.36 o 2 2 0 15.05 7.24 2.06 o 3 2 0 105.69 90.99 4.69 o 4 2 0 194.23 354.02 9.23 o 5 2 0 615.92 561.72 11.70 o 6 2 0 4319.64 3594.29 33.88 o 7 2 0 7237.68 6536.04 53.17 o 8 2 0 4624.78 4221.86 45.20 o 9 2 0 1721.73 1630.53 27.99 o 10 2 0 2315.70 2362.88 40.96 o 11 2 0 130.71 140.51 20.33 o 12 2 0 1542.11 1637.58 43.11 o 13 2 0 2662.35 2609.82 56.37 o 14 2 0 1576.00 1597.97 46.39 o 15 2 0 15.47 7.52 14.44 o 16 2 0 1997.03 2147.67 68.26 o 17 2 0 58.43 55.34 26.99 o 18 2 0 425.04 448.90 39.01 o 19 2 0 1937.57 2132.85 81.14 o 1 3 0 3407.34 3589.48 29.02 o 2 3 0 87767.79 95961.53 544.73 o 3 3 0 1375.89 1300.22 15.40 o 4 3 0 6303.05 6755.96 52.78 o 5 3 0 1629.39 1652.86 21.82 o 6 3 0 1.09 6.28 4.02 o 7 3 0 3058.78 2857.60 31.31 o 8 3 0 45.05 65.31 7.58 o 9 3 0 38.92 46.68 7.79 o 10 3 0 9529.57 9679.79 97.40 o 11 3 0 1896.14 1978.95 50.65 o 12 3 0 4294.85 4387.77 63.33 o 13 3 0 514.37 533.03 30.32 o 14 3 0 355.77 356.62 40.39 o 15 3 0 1903.73 1966.96 63.49 o 16 3 0 464.66 451.69 35.64 o 17 3 0 79.97 47.45 30.21 o 18 3 0 377.34 361.83 37.25 o 0 4 0 2184.74 2902.44 37.66 o 1 4 0 5775.60 6654.58 49.43 o 2 4 0 10614.21 10869.27 75.43 o 3 4 0 1342.54 1484.56 27.90 o 4 4 0 77.55 125.52 6.95 o 5 4 0 1209.29 1101.35 18.22 o 6 4 0 77.00 68.84 6.00 o 7 4 0 1798.53 1729.74 28.99 o 8 4 0 138.15 120.40 8.61 o 9 4 0 6972.61 6531.13 58.31 o 10 4 0 1054.03 1125.77 28.71 o 11 4 0 1831.92 1749.85 37.76 o 12 4 0 438.33 489.15 24.54 o 13 4 0 1496.49 1518.81 52.19 o 14 4 0 1042.21 1001.68 45.85 o 15 4 0 2125.58 2219.11 67.85 o 16 4 0 123.93 89.52 44.97 o 17 4 0 203.28 203.10 29.61 o 18 4 0 241.73 248.77 33.24 o 1 5 0 12894.51 13413.76 91.33 o 2 5 0 320.07 364.72 10.13 o 3 5 0 20271.91 20368.90 124.56 o 4 5 0 157.76 86.67 5.85 o 5 5 0 984.61 942.04 17.57 o 6 5 0 2604.65 2496.18 31.09 o 7 5 0 3908.26 3788.72 52.95 o 8 5 0 9.70 14.12 6.00 o 9 5 0 9693.07 8945.11 82.07 o 10 5 0 9632.89 9288.72 86.92 o 11 5 0 1328.19 1230.02 29.04 o 12 5 0 603.70 605.36 28.90 o 13 5 0 273.03 258.14 22.49 o 14 5 0 325.28 287.17 29.27 o 15 5 0 2012.84 2074.64 66.26 o 16 5 0 556.58 655.78 42.20 o 17 5 0 5.10 -12.44 17.72 o 18 5 0 56.49 46.10 23.76 o 0 6 0 8937.56 8915.95 100.99 o 1 6 0 1065.55 1318.69 17.88 o 2 6 0 9437.54 9144.21 70.06 o 3 6 0 2037.18 2319.93 25.67 o 4 6 0 7377.57 7126.08 63.04 o 5 6 0 606.34 559.94 14.80 o 6 6 0 40.84 29.57 6.29 o 7 6 0 1.02 14.38 6.03 o 8 6 0 4373.94 4375.02 45.42 o 9 6 0 2319.62 2131.54 35.83 o 10 6 0 3444.58 3367.52 47.27 o 11 6 0 1718.94 1673.68 38.36 o 12 6 0 154.49 146.51 15.72 o 13 6 0 657.30 639.05 57.20 o 14 6 0 375.84 401.45 38.02 o 15 6 0 904.46 869.57 46.25 o 16 6 0 615.10 627.00 42.40 o 17 6 0 430.48 463.40 39.06 o 18 6 0 1.22 -11.63 19.44 o 1 7 0 195.23 140.77 7.07 o 2 7 0 4636.13 5044.94 50.89 o 3 7 0 3926.68 3595.56 38.27 o 4 7 0 2581.38 2153.90 26.70 o 5 7 0 1380.52 1312.38 21.33 o 6 7 0 4443.11 4370.39 72.84 o 7 7 0 3064.38 3006.60 38.53 o 8 7 0 30.44 37.24 7.81 o 9 7 0 7297.43 7228.67 73.69 o 10 7 0 1512.77 1448.64 35.19 o 11 7 0 1070.81 1035.30 31.45 o 12 7 0 12.47 -2.30 10.48 o 13 7 0 899.84 905.32 32.15 o 14 7 0 9.03 12.90 19.84 o 15 7 0 89.41 53.66 20.53 o 16 7 0 659.25 604.05 42.17 o 17 7 0 376.92 380.72 37.51 o 0 8 0 1347.45 1500.32 29.00 o 1 8 0 88.55 129.80 7.73 o 2 8 0 392.18 368.56 14.40 o 3 8 0 10277.90 11293.09 88.43 o 4 8 0 6395.06 6026.28 52.80 o 5 8 0 10194.47 10397.38 78.95 o 6 8 0 99.09 109.22 9.54 o 7 8 0 179.45 211.63 14.26 o 8 8 0 11633.55 11714.44 124.08 o 9 8 0 97.38 92.15 13.20 o 10 8 0 8084.84 7937.90 92.11 o 11 8 0 411.79 396.56 27.51 o 12 8 0 551.20 535.56 25.91 o 13 8 0 214.38 227.05 24.59 o 14 8 0 3.61 2.44 14.07 o 15 8 0 108.93 108.67 35.92 o 16 8 0 15.46 -3.96 17.55 o 17 8 0 1302.67 1382.27 61.65 o 1 9 0 6050.70 6212.29 50.76 o 2 9 0 1523.62 1689.56 27.06 o 3 9 0 1214.73 1267.83 23.83 o 4 9 0 158.24 187.71 10.17 o 5 9 0 6.84 2.45 6.07 o 6 9 0 2.07 -0.08 6.92 o 7 9 0 1578.70 1692.43 30.65 o 8 9 0 2309.75 2251.29 47.53 o 9 9 0 1149.36 1214.12 42.61 o 10 9 0 1902.26 1862.67 42.68 o 11 9 0 476.28 490.56 24.61 o 12 9 0 2497.23 2593.27 53.22 o 13 9 0 29.97 21.61 13.49 o 14 9 0 1000.33 1143.58 38.73 o 15 9 0 36.93 59.53 26.53 o 16 9 0 399.22 425.60 38.38 o 0 10 0 1155.53 1150.95 35.93 o 1 10 0 1902.10 2119.24 27.75 o 2 10 0 1094.67 1048.57 22.82 o 3 10 0 2435.31 2668.58 36.91 o 4 10 0 24.40 27.54 7.11 o 5 10 0 23.12 30.74 7.39 o 6 10 0 4339.12 4464.26 52.98 o 7 10 0 2450.78 2408.84 55.49 o 8 10 0 1446.32 1483.98 40.01 o 9 10 0 103.30 92.93 13.94 o 10 10 0 589.27 649.61 27.48 o 11 10 0 4033.36 4101.53 67.27 o 12 10 0 448.34 391.52 25.75 o 13 10 0 418.32 366.22 25.16 o 14 10 0 0.27 -8.17 16.49 o 15 10 0 1.37 23.46 22.96 o 16 10 0 198.15 211.27 32.37 o 1 11 0 2863.59 2933.86 34.51 o 2 11 0 5667.61 5996.01 57.57 o 3 11 0 54.09 67.73 9.20 o 4 11 0 645.70 686.11 18.75 o 5 11 0 3705.85 3853.37 49.04 o 6 11 0 1646.02 1748.46 33.01 o 7 11 0 7299.90 7408.41 95.82 o 8 11 0 5903.15 5832.69 84.87 o 9 11 0 1027.92 1003.70 32.94 o 10 11 0 0.90 -10.64 10.64 o 11 11 0 614.32 591.96 28.64 o 12 11 0 9.49 16.48 22.09 o 13 11 0 494.74 544.25 33.40 o 14 11 0 519.55 533.89 49.98 o 15 11 0 303.65 313.34 30.12 o 0 12 0 9561.22 9930.24 129.40 o 1 12 0 71.18 91.25 12.45 o 2 12 0 830.42 932.96 30.17 o 3 12 0 70.71 62.98 11.26 o 4 12 0 240.95 220.78 26.68 o 5 12 0 1307.23 1361.78 37.73 o 6 12 0 2.40 8.60 10.87 o 7 12 0 373.37 389.20 50.96 o 8 12 0 6.19 -3.96 13.18 o 9 12 0 13.90 19.51 15.09 o 10 12 0 50.02 42.28 15.81 o 11 12 0 225.80 227.38 24.36 o 12 12 0 1.64 0.76 16.38 o 13 12 0 161.59 159.85 29.28 o 14 12 0 220.80 141.66 34.71 o 1 13 0 10697.10 11371.95 114.74 o 2 13 0 17.17 21.70 10.88 o 3 13 0 1033.62 1063.44 35.49 o 4 13 0 1581.89 1672.44 51.44 o 5 13 0 4053.12 4101.81 82.65 o 6 13 0 131.32 97.52 25.04 o 7 13 0 2405.47 2372.36 80.75 o 8 13 0 1644.35 1592.65 68.74 o 9 13 0 5.82 14.82 18.49 o 10 13 0 1348.13 1241.10 68.63 o 11 13 0 1079.14 1105.17 53.08 o 12 13 0 1620.08 1690.80 65.26 o 13 13 0 1190.21 1153.90 56.52 o 0 14 0 1838.28 2027.19 55.16 o 1 14 0 318.79 337.89 20.62 o 2 14 0 66.89 74.51 16.59 o 3 14 0 0.49 1.32 11.89 o 4 14 0 248.30 210.59 22.40 o 5 14 0 114.47 106.25 20.95 o 6 14 0 704.73 610.38 44.92 o 7 14 0 81.12 23.71 20.14 o 8 14 0 0.05 -0.07 18.78 o 9 14 0 18.60 2.08 18.83 o 10 14 0 24.10 29.08 20.79 o 11 14 0 303.85 272.60 34.03 o 12 14 0 654.98 701.92 61.49 o 1 15 0 1568.99 1447.31 43.61 o 2 15 0 697.58 691.06 32.32 o 3 15 0 21.30 1.21 12.91 o 4 15 0 30.61 28.47 14.38 o 5 15 0 38.02 7.34 14.41 o 6 15 0 26.10 23.85 35.85 o 7 15 0 23.03 4.79 19.19 o 8 15 0 734.99 768.87 54.39 o 9 15 0 190.30 208.98 57.01 o 10 15 0 274.14 291.56 34.82 o 0 16 0 29.66 3.15 30.26 o 1 16 0 339.36 349.80 31.43 o 2 16 0 1205.70 1238.74 43.09 o 3 16 0 111.98 128.12 20.34 o 4 16 0 507.64 561.19 35.34 o 5 16 0 807.18 760.89 50.15 o 6 16 0 111.38 96.14 23.91 o 7 16 0 11.87 -6.04 21.49 o 8 16 0 576.39 524.37 49.48 o 9 16 0 68.52 55.59 23.82 o 1 17 0 108.14 123.34 32.40 o 2 17 0 472.03 441.18 46.36 o 3 17 0 88.43 67.98 29.66 o 4 17 0 473.86 461.44 33.23 o 5 17 0 136.98 193.94 29.47 o 6 17 0 41.26 41.70 19.98 o 0 18 0 1499.97 1673.60 114.38 o 1 18 0 259.51 268.19 56.23 o 2 18 0 2291.43 2539.91 97.43 o 3 18 0 60.95 58.57 34.11 o -19 1 1 16.63 18.74 21.65 o -18 1 1 1830.91 1930.35 77.67 o -17 1 1 435.14 482.21 33.02 o -16 1 1 441.58 539.02 32.40 o -15 1 1 602.41 622.85 32.73 o -14 1 1 1592.25 1671.49 64.45 o -13 1 1 8.60 -10.67 10.67 o -12 1 1 9935.83 9909.32 119.48 o -11 1 1 2602.27 2567.35 51.95 o -10 1 1 1024.88 991.70 26.30 o -9 1 1 413.54 347.31 13.79 o -8 1 1 973.02 808.99 18.17 o -7 1 1 176.18 146.05 7.14 o -6 1 1 2697.06 2267.76 29.61 o -5 1 1 5224.96 4260.32 51.87 o -4 1 1 6176.20 6410.50 55.71 o -3 1 1 13479.71 12810.53 94.06 o -2 1 1 291.28 355.63 7.78 o -1 1 1 17759.85 17537.85 133.54 o 0 1 1 425.69 710.69 16.30 o 1 1 1 40308.40 41388.77 344.45 o 2 1 1 10.24 10.57 2.84 o 3 1 1 582.62 819.77 12.35 o 4 1 1 436.48 566.82 11.74 o 5 1 1 1199.57 1528.87 36.16 o 6 1 1 254.35 271.62 11.93 o 7 1 1 35.41 65.00 8.09 o 8 1 1 3417.85 3163.35 44.14 o 9 1 1 552.66 642.32 19.16 o 10 1 1 6377.63 6438.98 75.36 o 11 1 1 908.42 985.72 25.35 o 12 1 1 538.48 514.76 22.82 o 13 1 1 1904.03 1925.66 48.36 o 14 1 1 1849.10 2110.59 52.34 o 15 1 1 137.17 182.67 25.16 o 16 1 1 145.07 192.76 27.46 o 17 1 1 1897.37 1967.92 85.31 o 18 1 1 468.36 373.21 115.87 o 19 1 1 76.78 96.45 32.82 o -19 2 1 55.14 63.60 26.69 o -18 2 1 5.03 -18.43 18.43 o -17 2 1 0.01 -17.46 17.98 o -16 2 1 6.28 17.47 14.75 o -15 2 1 448.76 450.08 28.89 o -14 2 1 1529.05 1471.66 45.03 o -13 2 1 1420.13 1442.64 42.64 o -12 2 1 964.37 959.05 34.48 o -11 2 1 509.50 527.35 22.02 o -10 2 1 1670.19 1618.06 34.20 o -9 2 1 361.16 371.48 15.00 o -8 2 1 8368.40 7543.51 59.32 o -7 2 1 24.24 17.32 5.23 o -6 2 1 113.65 90.67 7.78 o -5 2 1 479.86 494.71 14.00 o -4 2 1 620.91 518.90 19.01 o -3 2 1 1225.78 1353.12 17.51 o -2 2 1 9267.39 10186.41 84.26 o -1 2 1 32803.14 35955.30 237.23 o 0 2 1 5712.38 5764.33 41.63 o 1 2 1 11451.84 12616.72 176.91 o 2 2 1 1714.75 1907.67 23.25 o 3 2 1 8756.46 9246.06 66.76 o 4 2 1 9604.86 9549.33 64.60 o 5 2 1 16025.12 15796.15 109.02 o 6 2 1 2514.61 2586.20 33.27 o 7 2 1 4318.38 4062.30 43.09 o 8 2 1 2600.28 2641.51 35.01 o 9 2 1 181.29 169.60 11.15 o 10 2 1 2604.15 2574.38 38.01 o 11 2 1 1283.75 1292.20 32.18 o 12 2 1 425.78 443.25 21.67 o 13 2 1 1000.32 1064.97 37.08 o 14 2 1 64.00 58.73 18.81 o 15 2 1 9.85 11.16 15.92 o 16 2 1 144.90 211.84 38.35 o 17 2 1 1593.47 1687.00 63.16 o 18 2 1 155.37 158.65 36.63 o -18 3 1 358.77 409.89 38.52 o -17 3 1 6.76 -0.96 28.75 o -16 3 1 39.85 27.14 19.35 o -15 3 1 206.84 204.04 22.88 o -14 3 1 22.15 32.58 14.41 o -13 3 1 536.53 573.87 29.48 o -12 3 1 1.14 10.57 11.78 o -11 3 1 19174.54 19025.59 163.29 o -10 3 1 699.32 775.08 21.64 o -9 3 1 15553.51 14972.43 116.34 o -8 3 1 1378.39 1443.58 20.96 o -7 3 1 20362.42 19229.11 173.77 o -6 3 1 1605.68 1324.36 24.25 o -5 3 1 5704.92 4657.28 48.19 o -4 3 1 657.38 745.78 13.01 o -3 3 1 3272.63 3013.88 26.44 o -2 3 1 15.17 16.05 3.18 o -1 3 1 663.79 960.28 14.51 o 0 3 1 24223.67 26183.95 178.06 o 1 3 1 25036.21 25884.36 197.97 o 2 3 1 66505.02 71712.27 467.63 o 3 3 1 32316.49 33985.00 222.25 o 4 3 1 16660.87 16542.76 107.41 o 5 3 1 8008.25 7572.89 68.85 o 6 3 1 3164.48 2815.76 30.43 o 7 3 1 22811.13 22124.91 260.36 o 8 3 1 8014.04 8009.92 71.04 o 9 3 1 9398.20 9896.05 85.33 o 10 3 1 5800.54 5759.29 61.23 o 11 3 1 0.79 4.41 9.50 o 12 3 1 505.03 514.33 23.13 o 13 3 1 0.78 -11.00 11.00 o 14 3 1 5308.09 5429.93 104.40 o 15 3 1 336.06 307.65 43.53 o 16 3 1 1506.92 1773.31 62.83 o 17 3 1 465.88 435.86 38.03 o 18 3 1 252.43 376.80 37.68 o -18 4 1 15.50 -2.05 19.40 o -17 4 1 1095.89 1222.44 55.08 o -16 4 1 20.89 34.70 19.80 o -15 4 1 2421.51 2503.91 75.26 o -14 4 1 657.03 745.92 35.32 o -13 4 1 497.82 437.24 26.82 o -12 4 1 438.44 444.88 21.72 o -11 4 1 10368.93 10341.35 94.56 o -10 4 1 2645.96 2601.49 39.58 o -9 4 1 3805.32 3527.86 44.68 o -8 4 1 122.30 122.41 14.41 o -7 4 1 6411.80 6407.06 56.84 o -6 4 1 2309.46 2519.21 29.61 o -5 4 1 935.69 900.21 15.05 o -4 4 1 248.87 339.55 9.39 o -3 4 1 989.81 1016.50 14.75 o -2 4 1 15842.47 16138.45 106.75 o -1 4 1 4265.94 4747.14 47.86 o 0 4 1 8914.77 10054.38 64.86 o 1 4 1 3350.47 3884.35 30.96 o 2 4 1 81.34 70.10 6.26 o 3 4 1 42742.36 46115.86 261.30 o 4 4 1 234.66 394.23 11.10 o 5 4 1 195.65 147.36 7.87 o 6 4 1 5144.91 5082.98 44.97 o 7 4 1 1222.20 1190.50 20.63 o 8 4 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