#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202305.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_2202305_Fobs loop_ _publ_author_name 'Charmant, Jonathan P. H.' 'Norman, Nicholas C.' 'Orpen, A. Guy' 'Starbuck, Jonathan' _publ_section_title ; 4,4'-Bipyridyl adduct of an iodobismuthate anion linked by a 4,4'-bipyridinium cation ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1000 _journal_page_last m1001 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.013 _cell_angle_gamma 90.000 _cell_length_a 9.6366 _cell_length_b 12.7506 _cell_length_c 18.1728 _exptl_crystal_F_000 1676.00 _reflns_d_resolution_high 0.8738 _[local]_cod_data_source_file br6119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hurtsprp in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 585.02 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0 0 2 501.35 753.33 159.49 o 0 0 4 9660.34 12331.54 631.17 o 0 0 6 67076.07 96463.57 1808.67 o 0 0 8 95.75 790.66 397.03 o 0 0 10 131049.00 163442.08 3118.51 o 0 0 12 90533.54 98852.51 2582.36 o 0 0 14 1352.62 1530.41 797.44 o 0 0 16 43980.79 40489.79 2069.96 o 0 0 18 31113.10 31422.69 1961.37 o 0 0 20 19418.96 15606.15 1693.30 o 0 -1 20 1035.31 1662.76 939.97 o 0 -1 19 27725.84 21225.58 1672.94 o 0 -1 18 10318.45 9467.53 1370.92 o 0 -1 17 2293.13 2538.25 956.93 o 0 -1 16 39682.20 39957.03 2069.96 o 0 -1 15 310.10 1126.60 678.68 o 0 -1 14 62824.94 66727.40 2358.40 o 0 -1 13 2863.48 4326.56 797.44 o 0 -1 12 9103.60 11293.16 1028.19 o 0 -1 11 53655.83 60344.45 1981.73 o 0 -1 10 67092.44 79483.10 2188.73 o 0 -1 9 86277.72 102191.59 2344.82 o 0 -1 8 15723.05 17971.33 980.69 o 0 -1 7 5210.48 7265.22 654.92 o 0 -1 6 23461.82 36536.51 1241.98 o 0 -1 5 30465.13 41579.07 1140.18 o 0 -1 4 35073.39 46041.36 1119.81 o 0 -1 3 2104.66 2945.45 346.12 o 0 -1 2 131774.39 156220.97 1408.25 o 0 -1 1 116995.99 109826.70 980.69 o 0 1 1 116995.95 120237.58 1116.42 o 0 1 2 131774.36 167877.22 1615.25 o 0 1 3 2104.66 2796.14 329.16 o 0 1 4 35073.43 42159.34 1048.55 o 0 1 5 30465.10 40686.61 1146.96 o 0 1 6 23461.82 32148.87 1099.45 o 0 1 7 5210.46 7638.50 699.04 o 0 1 8 15723.11 18198.69 1011.23 o 0 1 9 86277.63 104319.25 2436.45 o 0 1 10 67092.54 75438.20 2097.11 o 0 1 11 53656.19 61732.34 2086.93 o 0 1 12 9103.66 11147.25 1072.31 o 0 1 13 2863.48 3094.76 790.66 o 0 1 14 62824.62 64704.94 2416.09 o 0 1 15 310.10 926.39 590.45 o 0 1 16 39682.34 38837.21 2025.85 o 0 1 17 2293.11 1941.01 824.59 o 0 1 18 10318.41 9097.65 1241.98 o 0 1 19 27725.89 23108.91 1737.41 o 0 1 20 1035.30 1323.42 760.12 o 0 -2 20 9580.17 8995.85 1387.89 o 0 -2 19 9380.71 8306.99 1170.72 o 0 -2 18 3098.41 2925.09 851.74 o 0 -2 17 15894.02 14146.99 1377.71 o 0 -2 16 6845.61 5819.64 1024.80 o 0 -2 15 820.29 939.97 699.04 o 0 -2 14 46725.19 48569.43 2124.26 o 0 -2 13 61698.16 66408.41 2297.32 o 0 -2 12 36325.88 38514.85 1757.77 o 0 -2 11 472.78 1146.96 597.23 o 0 -2 10 106126.13 125317.46 2721.49 o 0 -2 9 13105.22 14842.64 1004.44 o 0 -2 8 36783.06 47385.14 1581.31 o 0 -2 7 83161.92 97132.06 2008.88 o 0 -2 6 30173.59 42505.46 1326.81 o 0 -2 5 1160.75 1767.95 403.81 o 0 -2 4 184060.84 224343.05 2378.76 o 0 -2 3 164485.45 190446.58 2120.86 o 0 -2 2 6573.91 7312.73 400.42 o 0 -2 1 17739.18 18609.29 566.69 o 0 -2 0 18.42 373.27 227.36 o 0 2 1 17739.18 18592.32 614.20 o 0 2 2 6573.93 6942.85 447.93 o 0 2 3 164485.38 188118.72 2202.30 o 0 2 4 184060.69 230953.33 2619.69 o 0 2 5 1160.78 1801.88 464.89 o 0 2 6 30173.63 37744.55 1231.80 o 0 2 7 83161.81 108781.54 2283.74 o 0 2 8 36783.09 43017.86 1486.30 o 0 2 9 13105.23 14788.34 963.72 o 0 2 10 106126.16 126861.46 2867.40 o 0 2 11 472.76 709.22 502.22 o 0 2 12 36325.93 40876.64 1876.54 o 0 2 13 61698.20 66683.28 2385.55 o 0 2 14 46724.89 45230.34 2056.39 o 0 2 15 820.28 587.05 678.68 o 0 2 16 6845.63 6539.04 1034.98 o 0 2 17 15894.09 14988.55 1438.79 o 0 2 18 3098.41 2741.85 943.36 o 0 2 19 9380.68 8323.96 1296.27 o 0 2 20 9580.24 7482.40 1350.56 o 0 -3 20 22274.63 20003.97 1869.75 o 0 -3 19 1065.13 1038.37 892.46 o 0 -3 18 3537.28 2595.93 899.25 o 0 -3 17 2842.87 3003.14 878.89 o 0 -3 16 164.27 325.76 600.63 o 0 -3 15 46637.09 48016.30 2249.81 o 0 -3 14 480.84 872.10 624.38 o 0 -3 13 6076.56 7828.52 1034.98 o 0 -3 12 12573.63 14245.40 1197.86 o 0 -3 11 6286.00 6912.31 865.31 o 0 -3 10 9520.25 9718.64 895.85 o 0 -3 9 11801.06 13716.04 1055.34 o 0 -3 8 89833.77 100684.93 2287.14 o 0 -3 7 19860.16 26325.83 1126.60 o 0 -3 6 41819.66 49431.34 1472.73 o 0 -3 5 129012.59 153027.80 2412.69 o 0 -3 4 312409.88 333477.47 3267.82 o 0 -3 3 32215.63 33014.18 967.11 o 0 -3 2 40596.29 43411.49 1045.16 o 0 -3 1 9677.28 10441.43 590.45 o 0 -3 -1 9677.28 10994.55 685.46 o 0 3 1 9677.28 11350.85 661.71 o 0 3 2 40596.21 45036.92 1177.50 o 0 3 3 32215.61 34907.69 1116.42 o 0 3 4 312409.66 329422.41 3349.26 o 0 3 5 129012.30 153882.94 2514.49 o 0 3 6 41819.66 47731.26 1499.87 o 0 3 7 19860.09 24856.50 1191.08 o 0 3 8 89833.76 94878.87 2259.99 o 0 3 9 11801.05 14011.26 1041.77 o 0 3 10 9520.21 11099.74 1031.59 o 0 3 11 6285.97 7475.61 967.11 o 0 3 12 12573.63 13352.94 1211.44 o 0 3 13 6076.53 7282.19 1082.49 o 0 3 14 480.84 1140.18 719.40 o 0 3 15 46637.05 46570.73 2202.30 o 0 3 17 2842.84 2738.46 967.11 o 0 3 18 3537.32 3349.26 960.33 o 0 3 19 1065.14 973.90 827.98 o 0 3 20 22274.70 17055.12 1625.43 o 0 -4 19 3135.68 2439.84 973.90 o 0 -4 18 22832.38 22260.56 1822.24 o 0 -4 17 58.20 217.18 587.05 o 0 -4 16 12214.40 13010.21 1370.92 o 0 -4 15 1231.62 1034.98 637.96 o 0 -4 14 28519.67 30255.36 1856.18 o 0 -4 13 2042.27 1754.38 665.10 o 0 -4 12 20463.32 23271.79 1452.37 o 0 -4 11 10133.76 11211.72 1014.62 o 0 -4 10 26880.32 31015.48 1499.87 o 0 -4 9 3720.72 3440.89 743.15 o 0 -4 8 3046.23 3834.52 705.82 o 0 -4 7 16790.61 19084.36 1028.19 o 0 -4 6 307479.97 344967.47 3983.83 o 0 -4 5 165.21 641.35 393.63 o 0 -4 4 84225.34 90749.12 1825.64 o 0 -4 3 14351.89 14425.25 794.05 o 0 -4 2 13159.69 13526.01 712.61 o 0 -4 1 39609.45 39933.28 1123.21 o 0 -4 0 78766.77 81152.65 1594.89 o 0 -4 -1 39609.47 36597.59 1174.11 o 0 4 2 13159.69 14242.01 804.23 o 0 4 3 14351.96 15528.10 882.28 o 0 4 4 84225.38 90447.12 1937.62 o 0 4 5 165.21 617.59 413.99 o 0 4 6 307479.75 344251.47 4292.62 o 0 4 7 16790.76 19671.42 1140.18 o 0 4 8 3046.22 3970.25 736.36 o 0 4 9 3720.70 3736.11 783.87 o 0 4 10 26880.33 30173.92 1608.46 o 0 4 11 10133.67 10875.78 1096.06 o 0 4 12 20463.36 23129.27 1550.77 o 0 4 13 2042.28 2697.74 770.30 o 0 4 14 28519.56 27903.75 1798.49 o 0 4 15 1231.62 1313.24 783.87 o 0 4 16 12214.40 12250.10 1391.29 o 0 4 17 58.20 -54.29 573.48 o 0 4 18 22832.39 18992.74 1740.80 o 0 4 19 3135.66 2097.11 1034.98 o 0 -5 19 1239.37 627.78 841.56 o 0 -5 18 9954.64 8615.79 1432.01 o 0 -5 17 15561.66 14282.73 1598.28 o 0 -5 16 22704.77 19325.29 1645.79 o 0 -5 15 20599.03 21059.31 1679.72 o 0 -5 14 502.99 485.25 722.79 o 0 -5 13 8900.86 11177.79 1343.78 o 0 -5 12 19294.97 20570.66 1486.30 o 0 -5 11 410.36 339.34 502.22 o 0 -5 10 34156.45 39929.88 1764.56 o 0 -5 9 2273.32 2809.72 682.07 o 0 -5 8 118008.80 134754.45 2870.80 o 0 -5 7 29048.86 33848.95 1496.48 o 0 -5 6 19248.98 22213.05 1146.96 o 0 -5 5 95322.95 97250.84 2097.11 o 0 -5 4 41527.29 42756.57 1391.29 o 0 -5 3 15587.06 17197.64 895.85 o 0 -5 2 1811.81 2005.49 475.07 o 0 -5 1 352.44 363.09 332.55 o 0 -5 -1 352.44 770.30 447.93 o 0 5 2 1811.81 2080.14 447.93 o 0 5 3 15587.10 18463.37 1018.01 o 0 5 4 41527.27 44066.41 1506.66 o 0 5 5 95322.95 102873.66 2416.09 o 0 5 6 19248.94 21724.41 1248.76 o 0 5 7 29048.90 30665.96 1469.33 o 0 5 8 118008.67 139596.81 3179.60 o 0 5 9 2273.38 2843.65 726.18 o 0 5 10 34156.69 34592.10 1693.30 o 0 5 11 410.36 620.99 509.01 o 0 5 12 19294.98 19057.21 1479.51 o 0 5 13 8900.86 9850.98 1228.40 o 0 5 14 502.99 1001.05 712.61 o 0 5 15 20599.02 19511.93 1683.12 o 0 5 16 22704.72 22677.95 1985.13 o 0 5 17 15561.66 15266.81 1635.61 o 0 5 18 9954.62 9043.35 1333.60 o 0 5 19 1239.37 783.87 841.56 o 0 -6 18 57.72 271.47 648.14 o 0 -6 17 9643.59 10115.66 1411.65 o 0 -6 16 11382.27 10807.91 1387.89 o 0 -6 15 18462.13 17133.17 1527.02 o 0 -6 14 7716.15 7994.80 1129.99 o 0 -6 13 3468.41 4078.84 963.72 o 0 -6 12 4702.17 4974.69 1065.52 o 0 -6 11 35399.54 36349.87 1900.29 o 0 -6 10 9942.72 10373.56 1058.73 o 0 -6 9 20157.05 23902.96 1448.97 o 0 -6 8 33701.86 40533.91 1757.77 o 0 -6 7 40919.23 44388.79 1720.44 o 0 -6 6 4190.76 4055.09 705.82 o 0 -6 5 3946.37 4367.28 760.12 o 0 -6 4 40414.00 40516.94 1462.55 o 0 -6 3 18948.54 21330.78 1129.99 o 0 -6 2 35392.86 34110.24 1272.52 o 0 -6 1 37235.14 37632.57 1360.74 o 0 -6 0 29135.79 31687.37 1286.09 o 0 -6 -1 37235.11 38121.21 1472.73 o 0 6 2 35392.87 34575.13 1415.04 o 0 6 3 18948.54 21459.73 1248.76 o 0 6 4 40413.94 42895.70 1723.84 o 0 6 5 3946.37 4475.87 722.79 o 0 6 6 4190.76 4519.98 794.05 o 0 6 7 40919.27 42576.72 1734.02 o 0 6 8 33701.78 40075.80 1886.72 o 0 6 9 20157.03 24391.60 1543.99 o 0 6 10 9942.64 9389.48 1167.32 o 0 6 11 35399.60 34412.25 1859.57 o 0 6 12 4702.16 5052.74 977.29 o 0 6 13 3468.40 4044.91 977.29 o 0 6 14 7716.13 7519.73 1238.58 o 0 6 15 18462.11 15677.41 1543.99 o 0 6 16 11382.29 10767.19 1384.50 o 0 6 17 9643.54 9226.60 1547.38 o 0 6 18 57.72 251.11 746.54 o 0 -7 18 12578.92 10580.55 1560.95 o 0 -7 17 43.25 -57.69 634.56 o 0 -7 16 1522.97 1381.11 1038.37 o 0 -7 15 505.04 332.55 671.89 o 0 -7 14 24288.22 24540.91 1788.31 o 0 -7 13 5888.18 6508.50 1157.14 o 0 -7 12 14981.79 18548.21 1516.84 o 0 -7 11 11993.65 13013.61 1208.04 o 0 -7 10 908.80 641.35 627.78 o 0 -7 9 22619.08 26213.85 1574.53 o 0 -7 8 5812.66 6661.20 899.25 o 0 -7 7 5560.82 7065.01 916.21 o 0 -7 6 241.21 376.67 481.86 o 0 -7 5 10993.24 11523.91 936.57 o 0 -7 4 7455.88 8778.67 906.03 o 0 -7 3 28846.93 30136.59 1425.22 o 0 -7 2 101458.87 108767.96 2470.38 o 0 -7 1 23082.94 23685.78 1241.98 o 0 -7 -1 23083.01 27516.90 1415.04 o 0 7 2 101458.79 98248.48 2483.95 o 0 7 3 28846.82 30275.72 1503.27 o 0 7 4 7455.88 8351.10 902.64 o 0 7 5 10993.23 12463.88 1085.88 o 0 7 6 241.21 624.38 532.76 o 0 7 7 5560.85 7095.55 973.90 o 0 7 8 5812.67 6868.20 956.93 o 0 7 9 22619.05 27723.90 1761.16 o 0 7 10 908.78 1432.01 777.08 o 0 7 11 11993.53 12528.35 1353.96 o 0 7 12 14981.81 16753.11 1550.77 o 0 7 13 5888.13 6165.77 1109.63 o 0 7 14 24288.26 24985.45 1917.26 o 0 7 15 505.05 566.69 773.69 o 0 7 16 1523.01 1184.29 858.52 o 0 7 17 43.25 325.76 644.74 o 0 7 18 12578.88 11198.15 1805.28 o 0 -8 17 341.57 -91.62 665.10 o 0 -8 16 7847.36 7051.44 1255.55 o 0 -8 15 2508.99 1903.69 780.48 o 0 -8 14 6626.55 7865.85 1255.55 o 0 -8 13 2007.30 2673.98 926.39 o 0 -8 12 51202.00 58963.34 2619.69 o 0 -8 11 4130.84 4044.91 970.51 o 0 -8 10 11140.67 12087.21 1211.44 o 0 -8 9 719.14 553.12 570.09 o 0 -8 8 8940.50 10740.04 1197.86 o 0 -8 7 2914.43 3278.00 827.98 o 0 -8 6 900.59 821.20 461.50 o 0 -8 5 879.47 705.82 549.73 o 0 -8 4 17422.58 18962.20 1272.52 o 0 -8 3 81.80 -3.39 352.91 o 0 -8 2 22755.76 24442.51 1357.35 o 0 -8 1 11916.16 11282.98 997.65 o 0 -8 0 92793.26 98591.22 2612.90 o 0 8 1 11916.16 13156.13 1191.08 o 0 8 2 22755.70 24089.59 1394.68 o 0 8 3 81.81 -217.18 451.32 o 0 8 4 17422.58 19345.65 1330.20 o 0 8 5 879.47 420.78 522.58 o 0 8 6 900.59 1262.34 573.48 o 0 8 7 2914.41 2439.84 783.87 o 0 8 8 8940.50 9725.42 1129.99 o 0 8 9 719.14 865.31 780.48 o 0 8 10 11140.65 13122.19 1326.81 o 0 8 11 4130.83 4672.68 1031.59 o 0 8 12 51201.86 57012.15 2718.10 o 0 8 13 2007.35 2137.83 987.47 o 0 8 14 6626.60 7329.70 1150.36 o 0 8 15 2508.98 2806.32 1157.14 o 0 8 16 7847.35 6165.77 1367.53 o 0 -9 16 8149.12 7933.72 1432.01 o 0 -9 15 10475.83 9898.49 1432.01 o 0 -9 14 2838.79 3125.30 936.57 o 0 -9 13 641.48 692.25 804.23 o 0 -9 12 969.43 1727.23 950.15 o 0 -9 11 36129.23 39936.67 2259.99 o 0 -9 10 10858.86 11099.74 1489.69 o 0 -9 9 5067.46 7652.07 1167.32 o 0 -9 8 127.90 115.37 434.35 o 0 -9 7 2259.23 2602.72 705.82 o 0 -9 6 7419.21 8415.58 1116.42 o 0 -9 5 11484.19 12752.32 1204.65 o 0 -9 4 191.40 173.06 481.86 o 0 -9 3 814.92 797.44 512.40 o 0 -9 2 16278.76 16250.89 1214.83 o 0 -9 1 27495.94 28063.24 1520.23 o 0 9 1 27495.92 31134.25 1689.90 o 0 9 2 16278.77 17503.05 1330.20 o 0 9 3 814.91 732.97 624.38 o 0 9 4 191.40 434.35 576.87 o 0 9 5 11484.23 12246.70 1272.52 o 0 9 6 7419.21 8412.19 1106.24 o 0 9 7 2259.23 2738.46 865.31 o 0 9 8 127.90 359.70 607.41 o 0 9 9 5067.46 5992.71 1021.41 o 0 9 10 10858.84 11975.23 1530.41 o 0 9 11 36129.29 36689.21 2226.06 o 0 9 12 969.42 1140.18 855.13 o 0 9 13 641.50 397.03 919.61 o 0 9 14 2838.71 3807.37 1398.07 o 0 9 15 10475.82 11120.10 1554.17 o 0 9 16 8149.09 8642.93 1635.61 o 0 -10 15 1968.22 2144.62 1001.05 o 0 -10 14 99.58 -105.19 678.68 o 0 -10 13 11357.20 11724.12 1567.74 o 0 -10 12 1933.97 2490.74 1163.93 o 0 -10 11 240.65 -10.18 593.84 o 0 -10 10 1066.77 1577.92 777.08 o 0 -10 9 13489.83 15874.22 1438.79 o 0 -10 8 6235.25 7604.56 1075.70 o 0 -10 7 6721.55 7848.88 1245.37 o 0 -10 6 474.05 30.54 587.05 o 0 -10 5 1352.97 977.29 651.53 o 0 -10 4 190.46 257.90 509.01 o 0 -10 3 13576.67 13020.39 1238.58 o 0 -10 2 11308.44 11887.00 1180.90 o 0 -10 1 7765.79 9603.26 1197.86 o 0 -10 0 2837.78 2802.93 783.87 o 0 10 1 7765.82 8805.82 1119.81 o 0 10 2 11308.44 11493.37 1146.96 o 0 10 3 13576.62 13607.45 1387.89 o 0 10 4 190.45 247.72 525.97 o 0 10 5 1353.00 939.97 648.14 o 0 10 6 474.05 1309.84 763.51 o 0 10 7 6721.55 7326.30 1126.60 o 0 10 8 6235.25 6460.99 1184.29 o 0 10 9 13489.82 15361.83 1421.83 o 0 10 10 1066.78 1024.80 861.92 o 0 10 11 240.65 424.17 760.12 o 0 10 12 1933.97 2663.80 980.69 o 0 10 13 11357.10 11839.50 1649.18 o 0 10 14 99.58 101.80 766.90 o 0 10 15 1968.23 1985.13 1024.80 o 0 -11 13 1312.50 2317.68 970.51 o 0 -11 12 5420.72 6657.81 1265.73 o 0 -11 11 428.08 54.29 610.81 o 0 -11 10 1028.15 929.79 777.08 o 0 -11 9 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