#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203989.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_2203989_Fobs loop_ _publ_author_name 'Sun, Xian-Zhong' 'Wang, Bao-Yu' 'Zhong, Ling-Yun' _publ_section_title ; \m-Tetravanadato-bis[bis(2,2'-bipyridine)cadmium(II)] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1100 _journal_page_last m1102 _journal_volume 60 _journal_year 2004 _space_group_IT_number 73 _symmetry_space_group_name_Hall '-I 2b 2c' _symmetry_space_group_name_H-M 'I b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.2870 _cell_length_b 17.2010 _cell_length_c 34.0700 _exptl_crystal_F_000 4896.00 _reflns_d_resolution_high 0.8101 _[local]_cod_data_source_file cf6361Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CD in Ibca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 865.52 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' '-x, y, 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 102832.32 94592.06 759.22 o 4 0 0 30575.79 32601.78 682.35 o 6 0 0 657632.81 789858.00 4121.76 o 8 0 0 2916.19 2073.67 441.35 o 10 0 0 170256.75 201850.19 2001.45 o 12 0 0 86029.00 104816.07 1621.94 o 14 0 0 236.28 -69.97 713.69 o 16 0 0 21766.11 27263.53 1244.69 o 18 0 0 608.69 671.75 874.68 o 20 0 0 967.37 895.73 1063.68 o 0 2 0 719869.75 781567.38 2735.05 o 2 2 0 64929.89 57603.25 695.02 o 4 2 0 157520.17 156816.50 1471.28 o 6 2 0 257208.20 252359.67 2224.90 o 8 2 0 68980.87 71461.40 1080.46 o 10 2 0 150399.05 165890.16 1854.59 o 12 2 0 116907.38 137383.95 1903.49 o 14 2 0 672.61 1357.57 657.79 o 16 2 0 7920.61 10605.27 946.27 o 18 2 0 374.11 -237.90 867.64 o 20 2 0 244.56 944.58 1042.53 o 0 4 0 87.64 188.92 286.88 o 2 4 0 583454.00 478624.59 2762.88 o 4 4 0 130279.52 110198.23 1360.66 o 6 4 0 2074.00 2101.14 441.24 o 8 4 0 277344.25 288672.38 2229.55 o 10 4 0 1980.49 1974.34 567.10 o 12 4 0 32197.67 34976.19 1101.61 o 14 4 0 14985.21 18723.99 934.09 o 16 4 0 94.34 1217.42 748.65 o 18 4 0 2.99 -979.52 979.52 o 0 6 0 2523.09 1983.13 350.38 o 2 6 0 138135.88 119678.73 1493.63 o 4 6 0 200441.34 161238.09 1866.29 o 6 6 0 22588.01 23425.86 876.00 o 8 6 0 196498.50 177324.52 1878.31 o 10 6 0 1465.76 2015.94 545.98 o 12 6 0 1666.52 1749.94 727.98 o 14 6 0 35640.86 42353.04 1333.90 o 16 6 0 647.83 1637.43 860.70 o 18 6 0 240.34 -286.87 972.57 o 0 8 0 26034.45 19531.17 771.90 o 2 8 0 64237.36 53157.93 1216.48 o 4 8 0 110521.60 82056.40 1491.67 o 6 8 0 17379.74 17695.54 844.99 o 8 8 0 43109.16 45109.31 1092.61 o 10 8 0 2659.46 2114.59 672.19 o 12 8 0 166.17 412.81 706.68 o 14 8 0 20086.12 22930.31 1145.81 o 16 8 0 280.00 195.91 790.66 o 18 8 0 203.01 -188.91 1063.52 o 0 10 0 24409.69 23781.38 953.23 o 2 10 0 7541.64 6784.57 673.55 o 4 10 0 16174.11 16731.85 893.58 o 6 10 0 911.14 972.81 713.86 o 8 10 0 1819.23 1568.06 567.02 o 10 10 0 3606.77 3522.65 749.35 o 12 10 0 1937.16 1721.96 818.98 o 14 10 0 3395.06 3935.04 938.25 o 16 10 0 1331.57 349.92 958.79 o 0 12 0 16711.34 14707.56 949.56 o 2 12 0 87084.59 93951.85 1983.23 o 4 12 0 1466.13 1658.91 818.96 o 6 12 0 2232.57 2513.35 728.10 o 8 12 0 56889.27 62818.18 1406.06 o 10 12 0 260.47 -342.85 762.67 o 12 12 0 4.14 1189.41 741.63 o 14 12 0 9890.35 9738.54 1072.71 o 16 12 0 2316.28 2351.92 1049.96 o 0 14 0 33.58 -447.78 888.57 o 2 14 0 98690.07 123910.03 2478.20 o 4 14 0 53052.81 56529.82 1837.50 o 6 14 0 7901.36 8055.18 813.23 o 8 14 0 49499.61 51935.24 1493.78 o 10 14 0 5011.15 6184.97 840.54 o 12 14 0 543.70 1791.32 811.69 o 14 14 0 9367.57 10822.96 1177.63 o 0 16 0 16030.57 11961.93 1201.11 o 2 16 0 32367.79 34587.73 1741.73 o 4 16 0 41262.92 44509.84 1716.81 o 6 16 0 14187.64 13533.39 1073.97 o 8 16 0 7793.40 7527.22 939.15 o 10 16 0 12563.93 11231.08 1185.54 o 12 16 0 565.56 -706.73 1021.61 o 0 18 0 59838.11 60078.05 2289.70 o 2 18 0 11794.12 10346.73 1402.95 o 4 18 0 11066.96 14784.10 1311.49 o 6 18 0 33189.44 34938.53 1507.73 o 8 18 0 1565.74 1966.66 972.83 o 10 18 0 10984.90 10685.77 1283.13 o 0 20 0 26839.20 27238.26 1941.57 o 2 20 0 5316.79 4251.48 1344.78 o 4 20 0 6373.30 6774.28 1506.17 o 6 20 0 18575.80 18320.37 1418.44 o 2 1 1 762.06 926.12 266.18 o 4 1 1 22664.76 18271.41 762.95 o 6 1 1 18663.22 17766.97 447.04 o 8 1 1 4893.21 5481.92 476.79 o 10 1 1 31072.89 37125.81 4099.34 o 12 1 1 3510.03 3276.02 452.98 o 14 1 1 368.53 403.77 783.69 o 16 1 1 431.70 804.17 539.04 o 18 1 1 45.76 92.01 593.13 o 20 1 1 400.53 472.30 702.57 o 1 2 1 105280.70 87627.09 11962.68 o 3 2 1 73414.73 75157.51 3405.63 o 5 2 1 140558.63 131858.63 3568.49 o 7 2 1 109.16 488.30 258.89 o 9 2 1 13235.26 13045.45 454.98 o 11 2 1 29797.28 29476.24 684.08 o 13 2 1 37.63 337.73 745.14 o 15 2 1 0.79 -185.05 506.94 o 17 2 1 2378.66 2931.02 749.02 o 19 2 1 700.90 923.27 689.60 o 2 3 1 82638.88 57721.24 6047.73 o 4 3 1 174703.89 154719.39 5758.11 o 6 3 1 5999.15 5497.67 354.84 o 8 3 1 10905.64 12000.58 738.00 o 10 3 1 71766.46 78728.18 2845.86 o 12 3 1 3386.92 4036.86 472.74 o 14 3 1 5678.82 7011.36 563.19 o 16 3 1 3458.31 3517.61 1036.32 o 18 3 1 8.42 242.30 682.16 o 1 4 1 228511.80 205331.13 30229.77 o 3 4 1 21114.48 19095.19 1097.44 o 5 4 1 135338.16 118970.27 4908.59 o 7 4 1 26606.74 23901.63 1405.24 o 9 4 1 4179.00 4594.75 546.57 o 11 4 1 73445.14 77292.39 2772.55 o 13 4 1 1734.90 2193.43 748.98 o 15 4 1 65.98 421.92 489.12 o 17 4 1 4241.45 5831.72 656.11 o 19 4 1 536.40 631.44 679.67 o 2 5 1 19958.66 15817.01 1847.34 o 4 5 1 793.54 142.20 818.97 o 6 5 1 14.55 -307.85 351.26 o 8 5 1 3802.78 4468.29 360.85 o 10 5 1 48038.49 52235.39 813.76 o 12 5 1 2320.84 2930.92 532.09 o 14 5 1 3350.95 5221.16 493.96 o 16 5 1 5782.93 7191.97 639.04 o 18 5 1 1066.91 654.45 682.82 o 1 6 1 112322.87 96874.21 15807.59 o 3 6 1 172943.61 162311.08 8835.99 o 5 6 1 67288.25 56950.75 854.17 o 7 6 1 42605.39 40525.04 638.60 o 9 6 1 17116.71 16113.82 532.35 o 11 6 1 39906.98 43371.38 909.56 o 13 6 1 3593.33 4759.97 868.38 o 15 6 1 1.78 484.73 524.78 o 17 6 1 2114.30 3005.82 635.65 o 19 6 1 30.00 -85.40 1427.30 o 2 7 1 14791.61 13433.05 1547.33 o 4 7 1 574.39 612.86 311.64 o 6 7 1 48773.86 47930.41 1544.01 o 8 7 1 21643.38 21296.13 1487.31 o 10 7 1 30489.00 32749.36 1991.17 o 12 7 1 33827.07 38030.50 875.23 o 14 7 1 3076.27 4454.50 596.58 o 16 7 1 7383.30 7763.13 732.32 o 18 7 1 8693.03 10510.03 1307.14 o 1 8 1 180353.02 189189.95 18864.28 o 3 8 1 224416.31 218378.28 12867.44 o 5 8 1 25854.78 25178.53 1003.58 o 7 8 1 56629.80 60995.00 891.69 o 9 8 1 34867.06 36580.92 728.75 o 11 8 1 2294.88 3064.02 455.44 o 13 8 1 20597.39 25251.63 977.46 o 15 8 1 4375.76 5602.18 686.33 o 17 8 1 93.91 120.19 1091.48 o 2 9 1 16292.45 14722.14 1683.26 o 4 9 1 17266.95 16117.71 1369.74 o 6 9 1 34353.82 33042.78 835.95 o 8 9 1 34325.58 36755.10 2916.67 o 10 9 1 4.75 722.03 400.37 o 12 9 1 17540.64 19550.71 741.87 o 14 9 1 9424.18 10762.32 904.50 o 16 9 1 6023.28 7334.25 697.98 o 18 9 1 9117.67 8901.15 925.80 o 1 10 1 29170.04 28986.94 747.39 o 3 10 1 175534.13 174452.77 11828.36 o 5 10 1 20667.05 20555.32 1194.14 o 7 10 1 27697.88 28703.89 2130.92 o 9 10 1 43164.46 50759.51 2591.53 o 11 10 1 3028.14 3298.61 499.77 o 13 10 1 16684.97 16248.81 793.48 o 15 10 1 5541.91 7348.50 774.04 o 17 10 1 1257.27 1209.83 712.18 o 2 11 1 17608.13 18202.35 2171.32 o 4 11 1 105.08 41.91 484.17 o 6 11 1 35540.05 40429.35 3380.11 o 8 11 1 16112.49 16214.41 1936.19 o 10 11 1 2236.91 2889.14 574.05 o 12 11 1 23669.64 30965.79 4235.33 o 14 11 1 5782.57 6673.13 687.20 o 16 11 1 1451.40 1150.91 1294.74 o 1 12 1 27940.25 31314.32 903.40 o 3 12 1 99664.89 102193.08 3514.26 o 5 12 1 3558.61 3450.43 555.16 o 7 12 1 7362.27 8479.64 525.40 o 9 12 1 41147.55 41436.68 1509.37 o 11 12 1 981.34 1057.98 549.01 o 13 12 1 336.80 339.13 965.59 o 15 12 1 5010.96 5852.13 747.76 o 2 13 1 2284.84 3347.86 623.11 o 4 13 1 6014.91 6832.10 684.74 o 6 13 1 676.26 1397.58 453.22 o 8 13 1 1950.50 3144.79 700.00 o 10 13 1 4520.10 5354.35 847.48 o 12 13 1 3173.36 4673.51 2538.02 o 14 13 1 6557.95 6270.81 1180.51 o 1 14 1 19890.99 19218.56 2075.27 o 3 14 1 13619.23 13304.05 750.20 o 5 14 1 8140.72 8646.53 741.24 o 7 14 1 4829.29 5093.95 584.48 o 9 14 1 9408.10 9105.29 743.26 o 11 14 1 6347.19 6495.19 698.49 o 13 14 1 7.19 -665.20 665.20 o 15 14 1 596.09 1009.11 694.11 o 2 15 1 3446.83 5098.79 647.08 o 4 15 1 9880.82 12062.14 901.28 o 6 15 1 2529.60 2765.08 558.34 o 8 15 1 558.81 937.56 703.24 o 10 15 1 7493.76 8178.84 711.09 o 12 15 1 128.17 -504.39 665.09 o 14 15 1 4580.36 5840.26 1207.98 o 1 16 1 16583.91 18018.23 1003.94 o 3 16 1 202.06 618.11 652.85 o 5 16 1 14859.79 14991.19 920.84 o 7 16 1 3265.95 3106.22 603.04 o 9 16 1 589.31 328.88 620.24 o 11 16 1 6916.09 6695.56 817.06 o 13 16 1 68.19 473.00 687.20 o 2 17 1 608.77 -147.41 779.30 o 4 17 1 5133.47 6876.33 1600.57 o 6 17 1 135.31 -0.82 787.13 o 8 17 1 72.79 450.02 593.56 o 10 17 1 2790.30 2041.52 749.64 o 12 17 1 288.72 -748.38 1042.54 o 1 18 1 2628.06 1871.04 780.57 o 3 18 1 1102.62 -205.51 1669.08 o 5 18 1 2614.38 3938.70 990.57 o 7 18 1 716.87 921.82 630.51 o 9 18 1 363.81 804.90 648.55 o 2 19 1 201.57 -344.60 1693.24 o 4 19 1 55.05 -839.60 839.60 o 6 19 1 544.22 -443.32 1284.01 o 8 19 1 7.59 -248.79 717.31 o 1 20 1 282.63 -47.13 838.30 o 3 20 1 269.24 -396.17 1563.81 o 5 20 1 133.32 -91.40 859.71 o 2 21 1 297.91 -889.97 971.06 o 2 0 2 1608.40 778.59 147.30 o 4 0 2 136833.81 115608.38 1220.53 o 6 0 2 12041.78 12829.85 598.87 o 8 0 2 2302.87 2143.12 420.22 o 10 0 2 15597.44 16202.83 710.59 o 12 0 2 18737.81 22663.17 921.72 o 14 0 2 424.98 -237.91 692.74 o 16 0 2 85.86 1147.46 727.66 o 18 0 2 1968.73 1483.89 930.93 o 20 0 2 274.68 706.69 986.57 o 1 1 2 91856.02 88368.56 683.43 o 3 1 2 304549.44 331867.59 1915.55 o 5 1 2 62788.52 55332.81 955.02 o 7 1 2 7450.42 6144.68 442.42 o 9 1 2 239413.75 247988.41 2089.96 o 11 1 2 91285.21 95917.44 1519.64 o 13 1 2 4392.90 5183.81 721.53 o 15 1 2 52672.38 65306.14 1615.82 o 17 1 2 10022.92 14178.43 1044.80 o 19 1 2 11422.58 6970.65 1185.15 o 0 2 2 7541.53 8245.12 255.00 o 2 2 2 25.94 251.88 230.89 o 4 2 2 18431.94 19032.38 596.09 o 6 2 2 1921.77 2052.18 462.27 o 8 2 2 12.46 -307.85 412.80 o 10 2 2 150.36 391.83 482.79 o 12 2 2 2887.32 3354.24 693.26 o 14 2 2 30.02 559.73 629.69 o 16 2 2 727.21 2253.27 727.76 o 18 2 2 197.67 2238.99 685.69 o 1 3 2 62599.03 49635.96 709.51 o 3 3 2 6633.18 7168.70 422.10 o 5 3 2 1625.79 728.36 406.20 o 7 3 2 56733.21 55514.00 911.83 o 9 3 2 60776.08 61652.90 1109.12 o 11 3 2 102858.36 107929.30 1610.45 o 13 3 2 25149.60 30912.53 1106.03 o 15 3 2 23509.85 28962.18 1168.06 o 17 3 2 11790.48 10479.86 1045.18 o 19 3 2 5240.87 6058.39 1022.57 o 0 4 2 23831.24 20535.87 557.34 o 2 4 2 364.42 671.86 244.95 o 4 4 2 4498.88 3676.61 442.04 o 6 4 2 5916.90 5831.19 547.33 o 8 4 2 434.88 559.82 433.86 o 10 4 2 1255.06 1357.90 489.96 o 12 4 2 276.99 230.90 615.75 o 14 4 2 687.52 454.85 699.78 o 16 4 2 58.38 -55.97 839.60 o 18 4 2 224.12 -314.86 881.61 o 1 5 2 134633.86 117990.53 1337.24 o 3 5 2 1592.50 1848.92 378.19 o 5 5 2 2711.68 2627.34 455.40 o 7 5 2 247112.14 231717.13 1937.58 o 9 5 2 296.58 608.76 482.81 o 11 5 2 22970.98 23917.96 901.77 o 13 5 2 21346.26 24056.45 1055.42 o 15 5 2 1450.73 1707.74 790.88 o 17 5 2 12404.67 13841.00 1038.25 o 19 5 2 4768.56 3949.78 1092.49 o 0 6 2 5555.21 4443.90 421.22 o 2 6 2 19991.19 14515.62 622.81 o 4 6 2 121.26 398.83 433.81 o 6 6 2 56.55 650.69 468.78 o 8 6 2 65.88 -314.85 489.77 o 10 6 2 2073.33 1890.30 574.09 o 12 6 2 222.15 -699.70 699.70 o 14 6 2 451.12 580.78 748.71 o 16 6 2 997.28 1392.62 825.78 o 18 6 2 1052.06 1406.61 965.73 o 1 7 2 64061.07 57908.75 1120.30 o 3 7 2 10096.29 9161.01 625.73 o 5 7 2 12150.97 10950.04 710.31 o 7 7 2 114763.74 100636.16 1413.92 o 9 7 2 3284.64 2969.68 553.31 o 11 7 2 107.87 20.99 594.72 o 13 7 2 14448.36 16775.82 1039.27 o 15 7 2 86.73 265.87 762.64 o 17 7 2 4620.22 3501.66 1085.51 o 0 8 2 155.79 573.76 447.81 o 2 8 2 306.08 -286.90 538.81 o 4 8 2 105.23 1308.41 412.81 o 6 8 2 6855.58 7322.90 715.46 o 8 8 2 1.45 629.69 482.76 o 10 8 2 2146.32 2436.31 609.08 o 12 8 2 231.73 342.85 678.71 o 14 8 2 791.75 1679.48 727.78 o 16 8 2 523.88 195.93 832.68 o 18 8 2 828.34 2491.18 930.69 o 1 9 2 4847.93 7101.71 588.89 o 3 9 2 0.74 -20.99 552.73 o 5 9 2 1442.08 1379.04 588.02 o 7 9 2 8119.99 7583.31 652.40 o 9 9 2 3020.72 2317.91 630.25 o 11 9 2 1019.34 594.87 699.84 o 13 9 2 7962.46 10150.31 883.25 o 15 9 2 576.65 -951.65 951.65 o 17 9 2 2.40 1637.19 832.59 o 0 10 2 5226.91 5692.38 609.90 o 2 10 2 1561.89 1526.13 581.05 o 4 10 2 613.54 916.74 629.82 o 6 10 2 3387.19 1253.75 819.49 o 8 10 2 4527.60 2795.33 700.58 o 10 10 2 8.32 825.59 580.71 o 12 10 2 1527.67 1105.86 797.90 o 14 10 2 676.11 1448.50 797.73 o 16 10 2 148.21 -916.58 937.57 o 1 11 2 11698.61 12805.83 885.10 o 3 11 2 3.53 -748.63 748.63 o 5 11 2 3496.19 2507.50 749.45 o 7 11 2 6793.90 6750.94 694.02 o 9 11 2 1595.58 1861.87 678.95 o 11 11 2 285.21 1007.57 685.71 o 13 11 2 3525.82 3143.95 973.29 o 15 11 2 218.48 -202.91 930.58 o 17 11 2 3119.72 4907.57 959.11 o 0 12 2 4221.39 4827.08 735.62 o 2 12 2 884.20 160.97 818.82 o 4 12 2 156.51 965.57 692.69 o 6 12 2 255.24 -356.85 762.68 o 8 12 2 126.31 335.85 629.71 o 10 12 2 2306.43 2870.21 756.05 o 12 12 2 210.25 62.97 776.65 o 14 12 2 0.25 -69.97 888.56 o 16 12 2 98.50 1028.51 993.53 o 1 13 2 27685.78 27790.20 1269.60 o 3 13 2 5302.57 5290.44 798.82 o 5 13 2 8367.84 6549.82 918.66 o 7 13 2 21672.31 24836.69 1027.24 o 9 13 2 610.37 888.69 734.75 o 11 13 2 4877.61 5043.10 903.56 o 13 13 2 15097.69 14627.57 1242.36 o 15 13 2 0.05 972.52 937.54 o 0 14 2 268.68 -559.76 874.63 o 2 14 2 0.83 643.68 776.62 o 4 14 2 2.36 -979.52 979.52 o 6 14 2 2558.12 1568.24 749.12 o 8 14 2 6.97 1833.10 706.65 o 10 14 2 164.17 -118.95 818.63 o 12 14 2 538.05 496.81 888.66 o 14 14 2 651.22 1819.34 972.65 o 1 15 2 6339.38 7141.17 1114.28 o 3 15 2 141.54 -671.69 958.56 o 5 15 2 1575.46 1455.85 979.90 o 7 15 2 25543.66 23508.87 1217.68 o 9 15 2 6055.87 4441.83 931.80 o 11 15 2 2279.44 3821.96 818.99 o 13 15 2 11822.51 11235.04 1185.22 o 0 16 2 3088.30 1603.42 966.25 o 2 16 2 2300.19 2380.16 1015.07 o 4 16 2 834.54 -188.94 1056.69 o 6 16 2 916.54 -349.90 909.74 o 8 16 2 664.50 657.77 853.70 o 10 16 2 24.54 -342.83 867.58 o 12 16 2 462.97 34.99 972.61 o 1 17 2 75.83 -1252.40 1252.40 o 3 17 2 3628.15 3893.31 1141.38 o 5 17 2 5294.91 7376.08 1078.74 o 7 17 2 2472.84 1820.07 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