#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:26:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/47/2224739.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_2224739_Fobs loop_ _publ_author_name 'Yu, Hai-hui' 'Kong, Li' _publ_section_title ; Poly[bis(2,2'-bipyridine-\k^2^N,N')heptadeca-\m-oxido-tetraoxidodicopper(II)divanadate(IV)hexavanadate(V)] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m32 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.579 _cell_angle_beta 72.788 _cell_angle_gamma 72.281 _cell_length_a 8.0721 _cell_length_b 9.7644 _cell_length_c 11.6071 _exptl_crystal_F_000 574.00 _reflns_d_resolution_high 0.8081 _cod_data_source_file pv2241Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.80 _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 0 195.70 158.32 8.63 o 2 0 0 381.05 365.04 6.86 o 3 0 0 885.77 849.82 17.35 o 4 0 0 2937.04 2983.63 29.00 o 5 0 0 2174.89 2124.48 39.49 o 6 0 0 819.35 779.72 21.11 o 7 0 0 159.68 155.29 11.76 o 8 0 0 341.90 322.86 17.28 o 9 0 0 1117.47 1119.24 33.13 o -8 1 0 9.90 14.05 6.54 o -7 1 0 400.27 452.87 18.76 o -6 1 0 124.72 147.27 10.63 o -5 1 0 627.86 650.25 18.06 o -4 1 0 5600.75 5615.75 48.29 o -3 1 0 129.73 104.80 4.75 o -2 1 0 8274.71 8108.03 59.20 o -1 1 0 2599.29 2793.22 23.56 o 0 1 0 12247.34 12693.55 150.92 o 1 1 0 3911.36 3813.72 46.95 o 2 1 0 3291.02 3344.93 29.32 o 3 1 0 13670.04 13067.16 115.68 o 4 1 0 426.14 411.40 9.45 o 5 1 0 1.28 3.23 2.49 o 6 1 0 242.43 241.18 12.10 o 7 1 0 1649.12 1651.83 33.70 o 8 1 0 117.90 121.36 12.63 o 9 1 0 82.70 82.39 11.51 o -8 2 0 121.44 116.19 18.68 o -7 2 0 877.65 864.58 26.26 o -6 2 0 1888.35 1914.58 54.31 o -5 2 0 240.72 225.94 11.77 o -4 2 0 178.71 152.85 6.34 o -3 2 0 1317.40 1229.74 20.46 o -2 2 0 2872.17 2755.98 37.20 o -1 2 0 7111.22 7290.03 70.14 o 0 2 0 6156.07 6378.01 60.12 o 1 2 0 14143.27 14630.73 123.88 o 2 2 0 2244.72 2350.64 23.58 o 3 2 0 10031.03 9510.79 74.07 o 4 2 0 954.04 950.59 14.93 o 5 2 0 8735.44 8712.47 67.21 o 6 2 0 1858.24 1805.44 31.72 o 7 2 0 67.25 71.46 17.52 o 8 2 0 249.52 281.63 18.29 o 9 2 0 30.78 29.40 8.57 o -8 3 0 2264.67 2324.05 51.12 o -7 3 0 19.38 17.48 7.24 o -6 3 0 257.61 223.67 13.81 o -5 3 0 6.39 18.38 5.03 o -4 3 0 4118.49 4118.44 50.44 o -3 3 0 1198.66 1215.67 17.24 o -2 3 0 123.97 103.13 4.80 o -1 3 0 1926.42 2115.98 21.15 o 0 3 0 1417.29 1268.72 13.82 o 1 3 0 16541.34 16587.01 149.52 o 2 3 0 337.93 356.48 6.23 o 3 3 0 53.81 42.80 3.30 o 4 3 0 1281.71 1276.07 17.87 o 5 3 0 926.69 906.74 16.32 o 6 3 0 5049.90 4929.97 47.70 o 7 3 0 1041.24 1050.16 25.77 o 8 3 0 754.09 733.44 23.25 o 9 3 0 678.66 637.27 28.35 o -7 4 0 505.48 468.38 26.25 o -6 4 0 620.32 544.38 20.81 o -5 4 0 1150.55 1150.85 27.68 o -4 4 0 545.11 520.90 16.98 o -3 4 0 1037.57 1089.01 18.76 o -2 4 0 489.56 524.88 11.23 o -1 4 0 943.66 829.39 13.22 o 0 4 0 9.14 46.25 4.06 o 1 4 0 1291.59 1328.54 27.09 o 2 4 0 480.90 421.91 13.86 o 3 4 0 622.59 584.34 10.91 o 4 4 0 4957.05 4901.80 41.95 o 5 4 0 232.32 218.31 10.23 o 6 4 0 793.08 761.17 16.45 o 7 4 0 293.97 278.63 19.31 o 8 4 0 195.00 222.22 13.90 o 9 4 0 39.51 37.93 10.20 o -7 5 0 1.16 9.47 7.38 o -6 5 0 235.57 241.74 15.61 o -5 5 0 3047.91 3173.94 49.98 o -4 5 0 0.51 3.09 4.37 o -3 5 0 2605.63 2586.48 30.86 o -2 5 0 1.23 13.40 4.36 o -1 5 0 9.02 9.43 2.80 o 0 5 0 93.30 101.13 4.69 o 1 5 0 98.15 75.52 6.13 o 2 5 0 1097.69 1094.05 25.05 o 3 5 0 2895.16 2686.46 55.65 o 4 5 0 2877.41 2803.17 28.25 o 5 5 0 3.49 6.01 3.41 o 6 5 0 486.58 476.64 19.04 o 7 5 0 293.58 308.51 24.01 o 8 5 0 360.90 375.22 27.35 o 9 5 0 25.89 36.50 12.96 o -6 6 0 78.10 65.83 10.57 o -5 6 0 551.22 553.88 21.06 o -4 6 0 668.21 683.78 26.66 o -3 6 0 756.44 740.24 20.49 o -2 6 0 3106.98 3087.49 34.75 o -1 6 0 2276.18 2285.58 31.75 o 0 6 0 1189.54 1211.34 18.57 o 1 6 0 1848.32 1708.36 43.30 o 2 6 0 3301.77 3304.79 51.33 o 3 6 0 1451.46 1383.13 31.26 o 4 6 0 36.06 31.92 6.83 o 5 6 0 1686.56 1667.17 36.73 o 6 6 0 2000.48 1928.39 55.26 o 7 6 0 688.48 760.10 33.95 o 8 6 0 142.61 137.56 19.88 o 9 6 0 8.57 -3.10 8.75 o -5 7 0 79.46 81.55 13.46 o -4 7 0 96.69 92.43 11.61 o -3 7 0 207.56 221.39 15.96 o -2 7 0 186.66 226.02 14.27 o -1 7 0 639.25 631.66 22.23 o 0 7 0 2148.93 2148.36 34.81 o 1 7 0 1836.07 1821.71 51.02 o 2 7 0 3849.24 3847.89 75.70 o 3 7 0 61.13 56.40 16.54 o 4 7 0 936.86 938.70 28.11 o 5 7 0 0.37 0.07 5.20 o 6 7 0 3272.83 3241.59 58.13 o 7 7 0 13.25 29.73 8.46 o 8 7 0 305.14 261.92 26.16 o 9 7 0 139.71 104.64 20.59 o -4 8 0 562.90 669.50 42.54 o -3 8 0 0.02 35.62 13.76 o -2 8 0 30.86 22.82 11.61 o -1 8 0 20.88 24.14 5.83 o 0 8 0 491.36 494.01 17.74 o 1 8 0 30.54 21.14 5.88 o 2 8 0 630.54 599.67 23.62 o 3 8 0 1508.01 1439.56 37.02 o 4 8 0 3733.08 3703.75 63.73 o 5 8 0 900.10 881.46 29.97 o 6 8 0 37.46 35.00 9.25 o 7 8 0 164.83 173.81 16.36 o 8 8 0 31.40 13.04 11.29 o -3 9 0 306.75 288.24 30.45 o -2 9 0 30.94 60.91 16.46 o -1 9 0 43.65 35.56 7.53 o 0 9 0 315.77 311.31 19.55 o 1 9 0 12.12 9.88 5.43 o 2 9 0 477.69 493.40 37.29 o 3 9 0 100.07 87.27 11.90 o 4 9 0 911.58 903.26 31.39 o 5 9 0 1094.29 1084.78 35.13 o 6 9 0 125.71 130.72 24.65 o 7 9 0 3090.34 3179.94 65.03 o 8 9 0 8.92 2.00 7.98 o -2 10 0 1631.84 1713.91 56.89 o -1 10 0 386.89 366.50 23.56 o 0 10 0 60.46 61.01 9.55 o 1 10 0 5.14 5.31 8.02 o 2 10 0 205.98 222.40 40.15 o 3 10 0 270.17 238.29 30.29 o 4 10 0 9.35 9.17 7.73 o 5 10 0 407.54 394.70 40.03 o 6 10 0 4.10 18.60 19.32 o 7 10 0 1843.42 1937.51 51.97 o -1 11 0 7.56 11.33 9.16 o 0 11 0 631.16 665.34 24.82 o 1 11 0 1323.76 1428.65 69.45 o 2 11 0 109.22 94.77 20.71 o 3 11 0 13.46 21.92 9.47 o 4 11 0 295.06 272.13 21.04 o 5 11 0 809.24 895.12 35.73 o 6 11 0 46.35 36.88 12.34 o 2 12 0 0.01 -7.39 7.39 o 3 12 0 681.07 712.15 33.17 o -5 -11 1 983.19 993.68 104.28 o -4 -11 1 40.02 35.90 10.99 o -3 -11 1 99.55 68.46 12.37 o -2 -11 1 1199.30 1187.65 40.28 o -1 -11 1 19.60 19.28 9.55 o 0 -11 1 316.56 351.31 30.52 o 1 -11 1 7.68 4.76 7.07 o -7 -10 1 483.79 481.76 27.51 o -6 -10 1 483.20 444.81 25.88 o -5 -10 1 197.35 178.06 17.46 o -4 -10 1 29.15 16.57 9.82 o -3 -10 1 23.03 18.28 8.51 o -2 -10 1 2762.26 2816.47 59.71 o -1 -10 1 10.41 10.96 7.66 o 0 -10 1 658.65 662.81 23.31 o 1 -10 1 37.89 41.82 8.61 o 2 -10 1 5.65 6.27 8.25 o -7 -9 1 0.79 6.59 7.59 o -6 -9 1 1032.73 990.07 60.19 o -5 -9 1 574.05 545.62 25.36 o -4 -9 1 1178.50 1173.12 35.91 o -3 -9 1 74.16 68.81 11.15 o -2 -9 1 837.78 828.08 31.69 o -1 -9 1 82.01 81.67 21.83 o 0 -9 1 290.83 302.17 15.63 o 1 -9 1 2818.32 2911.76 49.54 o 2 -9 1 123.50 114.88 14.48 o 3 -9 1 40.43 28.39 13.04 o 4 -9 1 49.82 65.52 18.37 o -8 -8 1 1357.09 1396.89 60.83 o -7 -8 1 24.80 19.54 8.46 o -6 -8 1 347.19 333.42 20.00 o -5 -8 1 79.14 70.35 14.43 o -4 -8 1 1061.54 1107.84 32.96 o -3 -8 1 2162.00 2032.46 44.74 o -2 -8 1 349.77 397.03 19.57 o -1 -8 1 5330.41 5367.02 77.95 o 0 -8 1 104.43 98.36 9.39 o 1 -8 1 2604.80 2727.01 43.02 o 2 -8 1 99.63 104.30 11.71 o 3 -8 1 1304.79 1272.05 54.71 o 4 -8 1 573.43 599.53 39.68 o 5 -8 1 123.94 114.18 22.26 o -8 -7 1 47.19 45.88 15.11 o -7 -7 1 11.38 12.30 6.50 o -6 -7 1 914.74 851.12 28.80 o -5 -7 1 1138.10 1148.73 32.54 o -4 -7 1 94.45 94.91 10.88 o -3 -7 1 0.39 -2.01 8.15 o -2 -7 1 557.26 555.10 20.91 o -1 -7 1 11000.88 10619.31 118.48 o 0 -7 1 939.44 961.71 22.86 o 1 -7 1 119.22 129.81 9.63 o 2 -7 1 104.96 116.38 20.40 o 3 -7 1 620.86 603.81 23.85 o 4 -7 1 2074.87 2192.98 40.36 o 5 -7 1 499.42 516.18 21.39 o -9 -6 1 125.16 138.59 21.79 o -8 -6 1 284.45 231.22 24.49 o -7 -6 1 1998.92 2040.47 65.28 o -6 -6 1 1.79 1.40 5.65 o -5 -6 1 54.72 52.91 8.54 o -4 -6 1 36.19 36.53 6.83 o -3 -6 1 4462.16 4281.48 61.22 o -2 -6 1 62.44 71.54 10.89 o -1 -6 1 3611.91 3628.10 74.50 o 0 -6 1 427.04 378.93 13.19 o 1 -6 1 42.11 48.77 4.50 o 2 -6 1 13102.48 13261.36 110.29 o 3 -6 1 0.17 1.53 3.14 o 4 -6 1 1.40 4.98 4.75 o 5 -6 1 23.19 27.92 7.42 o 6 -6 1 625.15 645.81 24.38 o -9 -5 1 194.54 175.33 22.82 o -8 -5 1 52.37 31.81 11.61 o -7 -5 1 4730.08 4635.06 102.17 o -6 -5 1 99.91 120.60 18.77 o -5 -5 1 1676.45 1633.12 34.60 o -4 -5 1 938.14 948.73 24.82 o -3 -5 1 28.92 19.46 5.18 o -2 -5 1 3389.50 3317.07 59.79 o -1 -5 1 179.37 233.54 11.43 o 0 -5 1 2060.54 1980.55 22.80 o 1 -5 1 2322.92 2417.04 30.92 o 2 -5 1 2581.72 2564.57 33.66 o 3 -5 1 1940.59 1980.24 36.51 o 4 -5 1 213.09 199.80 11.81 o 5 -5 1 1595.31 1640.70 34.19 o 6 -5 1 100.92 105.54 13.22 o 7 -5 1 205.81 222.92 16.53 o -9 -4 1 1896.52 1819.66 64.49 o -8 -4 1 1312.85 1351.72 38.59 o -7 -4 1 464.51 450.76 30.93 o -6 -4 1 25.09 22.03 4.91 o -5 -4 1 5013.40 5092.14 53.84 o -4 -4 1 4126.50 4085.23 63.91 o -3 -4 1 2109.21 2144.94 26.42 o -2 -4 1 183.00 272.57 11.33 o -1 -4 1 3528.14 3414.46 44.69 o 0 -4 1 847.54 786.93 12.08 o 1 -4 1 1516.05 1691.09 23.03 o 2 -4 1 31.13 49.46 9.91 o 3 -4 1 22.13 25.54 4.20 o 4 -4 1 68.74 73.82 7.68 o 5 -4 1 3970.67 4021.48 60.95 o 6 -4 1 202.92 179.93 13.06 o 7 -4 1 429.06 468.22 20.65 o -9 -3 1 860.20 816.40 32.57 o -8 -3 1 87.60 90.81 28.62 o -7 -3 1 654.52 669.16 26.76 o -6 -3 1 2609.79 2505.03 38.64 o -5 -3 1 30.74 33.55 4.35 o -4 -3 1 1878.82 1850.46 25.25 o -3 -3 1 2117.14 2205.09 26.50 o -2 -3 1 1341.00 1132.59 15.65 o -1 -3 1 6.17 2.46 5.25 o 0 -3 1 3171.31 3184.83 26.63 o 1 -3 1 5277.45 5643.12 48.72 o 2 -3 1 4374.44 4323.26 41.46 o 3 -3 1 2441.76 2323.90 28.57 o 4 -3 1 1356.24 1360.50 18.25 o 5 -3 1 1021.68 968.20 27.93 o 6 -3 1 289.69 272.22 14.35 o 7 -3 1 67.87 72.51 12.03 o 8 -3 1 407.05 415.36 20.74 o -9 -2 1 37.10 33.08 10.09 o -8 -2 1 13.70 8.97 6.72 o -7 -2 1 1271.85 1218.12 28.77 o -6 -2 1 3638.61 3621.50 48.81 o -5 -2 1 441.51 461.80 11.49 o -4 -2 1 4664.57 4789.86 41.30 o -3 -2 1 5122.08 5360.15 41.75 o -2 -2 1 33.95 31.33 3.14 o -1 -2 1 966.89 977.50 16.00 o 0 -2 1 873.60 882.56 11.50 o 1 -2 1 7153.38 7336.23 56.61 o 2 -2 1 5688.69 5482.64 46.54 o 3 -2 1 3.53 1.58 1.58 o 4 -2 1 171.13 153.09 8.73 o 5 -2 1 2993.31 3108.17 51.44 o 6 -2 1 1.20 8.10 4.63 o 7 -2 1 1112.43 1132.48 29.38 o 8 -2 1 250.91 277.05 17.10 o -9 -1 1 448.79 405.33 24.46 o -8 -1 1 1093.01 1037.28 29.37 o -7 -1 1 679.70 666.09 33.72 o -6 -1 1 60.89 60.88 7.61 o -5 -1 1 1111.97 1026.03 23.56 o -4 -1 1 145.48 129.62 6.09 o -3 -1 1 4046.71 3766.92 35.53 o -2 -1 1 1616.68 1600.52 18.50 o -1 -1 1 2813.24 2840.09 24.07 o 0 -1 1 811.71 836.47 11.30 o 1 -1 1 0.69 2.70 1.52 o 2 -1 1 2505.70 2571.80 22.83 o 3 -1 1 1668.42 1647.82 20.19 o 4 -1 1 1891.19 2080.79 38.83 o 5 -1 1 9785.84 9420.21 114.74 o 6 -1 1 1.83 6.00 3.84 o 7 -1 1 223.44 238.24 14.13 o 8 -1 1 100.74 83.40 10.77 o 9 -1 1 187.75 152.44 26.52 o -8 0 1 11.42 15.16 6.64 o -7 0 1 97.66 105.68 10.66 o -6 0 1 1881.58 1847.98 34.39 o -5 0 1 118.92 100.95 10.51 o -4 0 1 4049.58 3944.91 34.76 o -3 0 1 10.98 6.54 1.62 o -2 0 1 1820.85 1836.21 22.11 o -1 0 1 1730.06 1651.82 20.62 o 1 0 1 11087.81 11347.58 97.01 o 2 0 1 5139.77 5402.10 49.28 o 3 0 1 1001.57 974.03 14.28 o 4 0 1 478.11 490.83 20.78 o 5 0 1 8965.60 9205.47 78.00 o 6 0 1 427.20 432.25 18.15 o 7 0 1 484.45 501.59 18.39 o 8 0 1 2326.32 2335.81 49.34 o 9 0 1 105.18 107.31 12.88 o -8 1 1 560.68 560.86 26.87 o -7 1 1 677.35 693.89 23.36 o -6 1 1 4735.71 4669.64 60.80 o -5 1 1 3.61 11.70 7.06 o -4 1 1 242.55 225.90 11.49 o -3 1 1 2305.80 2506.87 31.97 o -2 1 1 4464.78 4505.86 42.87 o -1 1 1 16774.60 16909.42 199.26 o 0 1 1 823.52 812.31 16.10 o 1 1 1 106.03 129.08 4.71 o 2 1 1 2671.38 2626.96 24.31 o 3 1 1 6018.74 6131.82 67.98 o 4 1 1 10744.16 11197.72 87.45 o 5 1 1 33.05 32.80 4.33 o 6 1 1 332.74 355.65 16.34 o 7 1 1 6.07 7.25 4.98 o 8 1 1 4782.89 4712.85 98.06 o 9 1 1 51.65 42.91 9.11 o -8 2 1 2.42 7.50 7.18 o -7 2 1 518.92 494.51 23.94 o -6 2 1 3050.49 3008.98 47.88 o -5 2 1 2443.75 2408.33 42.91 o -4 2 1 6.65 12.87 5.21 o -3 2 1 10150.43 10425.01 62.19 o -2 2 1 2107.89 2216.30 21.13 o -1 2 1 9336.82 9294.63 61.09 o 0 2 1 1642.35 1734.25 18.15 o 1 2 1 7246.10 7640.90 68.46 o 2 2 1 992.88 1073.17 13.99 o 3 2 1 369.85 409.82 9.51 o 4 2 1 5129.08 5166.06 76.59 o 5 2 1 1668.64 1658.10 24.85 o 6 2 1 6004.70 5879.91 59.51 o 7 2 1 30.36 20.65 5.76 o 8 2 1 1325.47 1240.06 30.44 o 9 2 1 99.88 87.49 15.42 o -7 3 1 709.13 706.50 25.27 o -6 3 1 1086.72 1040.13 28.01 o -5 3 1 33.97 40.38 6.80 o -4 3 1 481.08 480.84 16.03 o -3 3 1 12590.31 11943.37 84.81 o -2 3 1 3990.27 4199.61 35.83 o -1 3 1 122.26 166.15 5.42 o 0 3 1 3722.14 3713.14 34.65 o 1 3 1 3037.88 3232.81 54.07 o 2 3 1 2817.32 2631.96 46.14 o 3 3 1 5.21 2.22 4.91 o 4 3 1 3130.55 3083.64 34.67 o 5 3 1 671.28 638.20 15.32 o 6 3 1 2536.43 2611.34 35.79 o 7 3 1 1235.21 1205.11 27.31 o 8 3 1 26.83 17.68 5.88 o 9 3 1 1839.63 1832.69 39.76 o -7 4 1 289.05 257.66 32.96 o -6 4 1 1416.59 1338.77 48.97 o -5 4 1 1348.88 1320.35 30.24 o -4 4 1 65.04 73.23 7.89 o -3 4 1 4730.10 4802.87 54.95 o -2 4 1 431.03 399.83 9.92 o -1 4 1 140.44 130.67 7.37 o 0 4 1 14349.07 13801.06 104.11 o 1 4 1 16.47 22.60 3.53 o 2 4 1 1312.97 1387.33 62.62 o 3 4 1 9.27 17.50 2.81 o 4 4 1 4305.35 4310.89 44.22 o 5 4 1 245.76 227.24 9.83 o 6 4 1 248.14 252.08 9.80 o 7 4 1 14.77 12.31 4.76 o 8 4 1 103.50 113.52 10.76 o 9 4 1 1929.09 1949.82 40.59 o -6 5 1 210.09 192.49 17.59 o -5 5 1 36.43 36.97 10.46 o -4 5 1 1033.60 1050.48 30.31 o -3 5 1 495.27 509.61 20.07 o -2 5 1 4847.82 4747.71 43.85 o -1 5 1 429.26 442.35 12.43 o 0 5 1 15114.68 15229.04 116.64 o 1 5 1 101.36 89.30 4.65 o 2 5 1 5113.39 4977.46 62.33 o 3 5 1 3575.76 3539.14 41.91 o 4 5 1 63.94 64.86 5.30 o 5 5 1 7.85 13.85 3.43 o 6 5 1 304.69 301.21 12.56 o 7 5 1 1024.88 1016.13 28.70 o 8 5 1 39.81 54.07 13.12 o 9 5 1 578.05 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