#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202304.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_2202304_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 iodoantimonate anion linked by a 4,4'-bipyridinium cation ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m997 _journal_page_last m999 _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 95.570 _cell_angle_gamma 90.000 _cell_length_a 9.6444 _cell_length_b 12.6778 _cell_length_c 18.0971 _exptl_crystal_F_000 1548.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file br6118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' toffeemprp in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 635.88 _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 2 0 0 16164.75 15636.63 252.94 o 4 0 0 288895.78 306694.09 4873.34 o 6 0 0 20034.88 20098.87 504.05 o 8 0 0 46891.55 45054.00 1674.69 o 10 0 0 352.41 227.21 400.87 o 12 0 0 6114.25 7299.37 890.34 o 1 1 0 59343.40 63183.40 2731.76 o 2 1 0 13213.73 13204.02 162.31 o 3 1 0 73212.26 74839.45 645.47 o 4 1 0 50356.60 51946.23 427.74 o 5 1 0 66046.34 65911.63 708.48 o 6 1 0 377.80 409.41 140.80 o 7 1 0 4025.57 3841.68 239.38 o 8 1 0 1144.34 1195.53 350.02 o 9 1 0 7553.64 7556.55 399.63 o 10 1 0 2084.73 1633.72 339.16 o 11 1 0 33.00 129.80 273.51 o 12 1 0 708.27 820.29 398.24 o 0 2 0 44.52 146.76 66.72 o 1 2 0 1962.34 2205.10 125.44 o 2 2 0 55256.71 59003.80 850.36 o 3 2 0 6.39 -53.67 75.56 o 4 2 0 21372.99 20980.03 314.60 o 5 2 0 5406.13 5814.20 201.06 o 6 2 0 246.86 322.54 152.04 o 7 2 0 2429.76 2606.34 257.02 o 8 2 0 9883.95 9988.90 397.64 o 9 2 0 2090.76 2109.77 295.56 o 10 2 0 2783.90 2746.52 412.94 o 11 2 0 270.66 -267.45 267.45 o 12 2 0 45.01 5.79 370.47 o 1 3 0 298.51 616.77 115.79 o 2 3 0 34903.58 35089.50 1542.43 o 3 3 0 6956.02 7103.68 293.91 o 4 3 0 9803.49 9598.49 178.99 o 5 3 0 8057.41 8693.35 212.17 o 6 3 0 4359.48 4631.01 289.49 o 7 3 0 2194.33 2571.94 444.84 o 8 3 0 2898.56 2864.09 294.36 o 9 3 0 3306.43 3155.84 311.98 o 10 3 0 2.12 254.79 227.51 o 11 3 0 625.25 179.46 507.97 o 12 3 0 410.65 -327.07 444.29 o 0 4 0 154429.39 161968.50 2218.07 o 1 4 0 39837.14 42023.34 521.83 o 2 4 0 163420.08 159171.14 1479.81 o 3 4 0 11619.88 11331.98 241.68 o 4 4 0 8276.18 8787.19 272.64 o 5 4 0 5814.89 5852.37 268.95 o 6 4 0 7510.12 7857.24 348.07 o 7 4 0 2261.73 1777.27 448.01 o 8 4 0 1133.78 1168.47 256.43 o 9 4 0 1100.85 1081.19 257.09 o 10 4 0 2184.12 2584.21 399.49 o 11 4 0 157.77 -72.64 279.31 o 12 4 0 2211.25 1919.20 709.21 o 1 5 0 12998.20 12138.86 183.70 o 2 5 0 16707.10 16001.84 383.16 o 3 5 0 979.01 807.19 188.33 o 4 5 0 11248.20 11929.09 302.08 o 5 5 0 928.81 1022.00 301.17 o 6 5 0 10588.28 11442.17 388.01 o 7 5 0 1897.74 1994.06 273.08 o 8 5 0 1886.02 2021.77 380.21 o 9 5 0 38.52 -51.81 270.02 o 10 5 0 246.02 308.99 277.81 o 11 5 0 114.77 374.82 590.45 o 0 6 0 22911.69 22235.88 374.17 o 1 6 0 3685.58 3760.14 151.52 o 2 6 0 2708.22 2598.04 143.94 o 3 6 0 11935.19 12242.93 369.64 o 4 6 0 4.47 135.09 148.50 o 5 6 0 1499.47 1716.70 215.24 o 6 6 0 15582.30 16413.20 676.80 o 7 6 0 3913.52 4670.09 639.86 o 8 6 0 774.10 749.05 334.30 o 9 6 0 954.75 1004.29 414.64 o 10 6 0 69.01 145.53 295.56 o 11 6 0 2612.37 3100.00 769.29 o 1 7 0 6112.99 6666.46 187.18 o 2 7 0 2643.11 3011.09 236.98 o 3 7 0 1683.14 1592.38 220.78 o 4 7 0 11023.12 11103.27 416.86 o 5 7 0 8356.94 8585.22 499.25 o 6 7 0 2693.31 2806.75 420.15 o 7 7 0 1464.49 1693.70 349.84 o 8 7 0 1.08 -134.01 314.13 o 9 7 0 1191.99 895.96 481.95 o 10 7 0 4547.44 4354.86 481.11 o 11 7 0 789.04 1109.70 548.50 o 0 8 0 58467.25 58221.04 1209.32 o 1 8 0 37472.43 37636.73 639.50 o 2 8 0 9823.94 9593.82 376.43 o 3 8 0 18128.33 17238.35 424.63 o 4 8 0 6898.48 6684.47 390.00 o 5 8 0 7890.42 7264.62 494.06 o 6 8 0 210.88 -62.84 224.56 o 7 8 0 1843.04 1743.99 355.10 o 8 8 0 90.95 380.71 303.40 o 9 8 0 1916.41 2515.25 477.13 o 10 8 0 681.15 728.22 355.29 o 1 9 0 239.72 461.86 153.66 o 2 9 0 3377.24 3245.52 269.63 o 3 9 0 1331.71 1226.82 237.60 o 4 9 0 8301.08 7577.50 360.75 o 5 9 0 415.43 680.31 299.53 o 6 9 0 27.99 257.46 461.65 o 7 9 0 46.91 83.94 431.26 o 8 9 0 178.89 60.68 252.45 o 9 9 0 11.95 -319.23 319.23 o 10 9 0 613.36 809.86 401.78 o 0 10 0 3783.75 3750.98 360.44 o 1 10 0 4604.41 4421.68 290.22 o 2 10 0 6177.11 5948.25 349.38 o 3 10 0 3.44 171.89 208.82 o 4 10 0 361.68 379.45 212.65 o 5 10 0 1185.75 1220.89 266.13 o 6 10 0 11751.21 12448.89 553.48 o 7 10 0 805.25 871.88 301.70 o 8 10 0 169.88 585.14 332.27 o 9 10 0 1187.13 1353.43 391.89 o 1 11 0 2874.57 2644.01 313.11 o 2 11 0 1637.59 1600.95 321.40 o 3 11 0 13317.86 12805.94 610.04 o 4 11 0 77.09 -93.74 241.47 o 5 11 0 147.47 177.32 215.44 o 6 11 0 117.29 509.46 343.07 o 7 11 0 2755.86 2797.48 369.85 o 8 11 0 4459.19 4418.95 543.76 o 9 11 0 118.80 200.18 400.87 o 0 12 0 1547.98 1101.42 714.98 o 1 12 0 13179.31 13304.89 602.44 o 2 12 0 10688.67 10492.30 500.20 o 3 12 0 7814.95 8475.24 508.18 o 4 12 0 6020.58 5972.88 701.10 o 5 12 0 1426.50 1071.93 282.55 o 6 12 0 681.90 480.20 285.31 o 7 12 0 1476.25 2034.07 370.92 o 8 12 0 1828.03 1090.51 335.50 o 1 13 0 6429.96 5876.78 887.53 o 2 13 0 904.00 1249.62 327.07 o 3 13 0 830.26 734.70 313.75 o 4 13 0 594.78 1025.49 332.95 o 5 13 0 2668.23 2195.63 396.21 o 6 13 0 215.11 245.62 359.48 o 7 13 0 989.69 952.71 685.27 o 0 14 0 41.33 211.29 539.79 o 1 14 0 165.48 408.90 544.14 o 2 14 0 3347.53 3225.76 400.17 o 3 14 0 151.16 616.27 493.49 o 4 14 0 200.50 284.66 385.55 o 5 14 0 745.35 430.13 318.53 o 6 14 0 4122.03 4052.35 1192.76 o 1 15 0 277.59 444.26 477.28 o 2 15 0 0.02 107.09 573.08 o 3 15 0 138.68 6.07 280.46 o 4 15 0 140.71 459.86 325.01 o 5 15 0 380.57 449.90 352.99 o 0 16 0 681.89 -507.98 507.98 o 1 16 0 2310.10 1521.72 1229.54 o 2 16 0 1620.63 2819.21 617.59 o -11 0 1 552.06 593.36 418.25 o -9 0 1 14611.98 15124.40 898.28 o -7 0 1 3457.68 3567.56 319.57 o -5 0 1 144730.64 145527.33 1109.06 o -3 0 1 15707.31 16665.42 335.46 o -1 0 1 76245.20 80254.61 547.96 o 1 0 1 34567.22 34373.21 523.01 o 3 0 1 3560.57 3603.90 221.46 o 5 0 1 7539.56 7683.98 332.05 o 7 0 1 16258.95 16061.59 518.10 o 9 0 1 2928.46 2630.10 532.68 o -12 1 1 1376.68 1370.24 380.57 o -11 1 1 365.38 -229.26 239.95 o -10 1 1 161.23 47.76 483.36 o -9 1 1 18064.21 18697.73 514.20 o -8 1 1 16371.21 16668.34 637.93 o -7 1 1 7519.45 7530.02 278.76 o -6 1 1 21.28 170.74 165.30 o -5 1 1 6266.60 6686.99 221.92 o -4 1 1 66488.87 67233.04 477.42 o -3 1 1 2888.06 3456.32 173.27 o -2 1 1 5873.11 6101.80 150.66 o -1 1 1 7477.80 8696.91 176.14 o 0 1 1 79504.63 80662.18 1225.40 o 1 1 1 10140.67 10812.92 333.10 o 2 1 1 19728.77 20089.93 370.63 o 3 1 1 8126.54 8092.50 185.18 o 4 1 1 33993.16 35314.37 355.85 o 5 1 1 32947.22 32148.20 530.33 o 6 1 1 6324.20 6558.92 271.74 o 7 1 1 213.30 327.30 156.55 o 8 1 1 1482.58 1363.66 257.26 o 9 1 1 164.70 -7.79 255.45 o 10 1 1 1292.75 1184.56 325.43 o 11 1 1 3103.68 2792.02 434.18 o 12 1 1 0.88 -165.54 360.34 o -12 2 1 1287.29 1133.91 393.68 o -11 2 1 1224.39 919.98 636.80 o -10 2 1 1165.62 790.55 300.74 o -9 2 1 1660.95 1977.38 427.52 o -8 2 1 1691.00 1650.76 266.39 o -7 2 1 5686.05 5554.79 318.76 o -6 2 1 4564.63 4827.15 217.15 o -5 2 1 5606.20 5665.42 209.03 o -4 2 1 78.32 -47.87 98.16 o -3 2 1 42442.04 42796.11 522.74 o -2 2 1 2055.49 2022.91 185.11 o -1 2 1 20.22 131.41 62.35 o 0 2 1 7260.58 7424.67 116.62 o 1 2 1 32.45 26.40 59.95 o 2 2 1 76.61 -83.14 83.14 o 3 2 1 810.88 1120.89 118.22 o 4 2 1 10942.86 12090.61 225.62 o 5 2 1 49128.61 47502.60 1071.67 o 6 2 1 3.54 155.70 137.52 o 7 2 1 36898.40 36912.60 627.90 o 8 2 1 4764.90 4967.82 343.77 o 9 2 1 16394.12 17244.59 514.39 o 10 2 1 8.71 -7.67 291.53 o 11 2 1 2641.09 2062.37 423.66 o -12 3 1 84.68 888.56 677.28 o -11 3 1 5227.02 5980.28 752.78 o -10 3 1 60.72 -122.68 213.95 o -9 3 1 2172.04 1813.24 277.27 o -8 3 1 89.87 130.46 203.47 o -7 3 1 36170.91 36383.29 1411.78 o -6 3 1 5237.61 5127.26 284.53 o -5 3 1 38.14 54.35 137.86 o -4 3 1 152.10 103.46 88.53 o -3 3 1 3346.17 3400.14 255.68 o -2 3 1 29123.32 30551.43 1198.71 o -1 3 1 5503.45 5227.14 171.50 o 0 3 1 22278.44 22234.60 177.91 o 1 3 1 17939.45 17892.03 253.81 o 2 3 1 22224.54 22811.29 600.06 o 3 3 1 23493.36 25412.41 342.41 o 4 3 1 3024.64 3055.05 144.02 o 5 3 1 26104.48 25949.98 486.02 o 6 3 1 4608.36 4680.07 301.40 o 7 3 1 1667.26 1735.88 252.55 o 8 3 1 4520.29 4845.87 341.09 o 9 3 1 876.33 922.58 259.72 o 10 3 1 566.56 623.84 256.73 o 11 3 1 779.22 743.88 591.92 o 12 3 1 528.50 933.45 555.73 o -11 4 1 683.88 479.15 303.67 o -10 4 1 389.47 -1.70 389.30 o -9 4 1 26.03 -139.96 183.70 o -8 4 1 7704.45 7336.57 373.46 o -7 4 1 37214.66 35196.27 626.87 o -6 4 1 13.06 225.50 190.18 o -5 4 1 12677.69 12966.94 354.62 o -4 4 1 29939.94 29133.74 648.31 o -3 4 1 93343.90 94671.98 912.50 o -2 4 1 937.91 901.54 112.61 o -1 4 1 7581.76 7431.43 183.66 o 0 4 1 46789.97 44388.55 621.65 o 1 4 1 2200.64 2192.30 133.22 o 2 4 1 3235.85 3316.25 135.56 o 3 4 1 5391.62 5332.32 187.38 o 4 4 1 17626.28 16608.63 342.79 o 5 4 1 10598.80 10506.13 324.80 o 6 4 1 28.73 1.23 183.82 o 7 4 1 5599.12 5703.87 332.55 o 8 4 1 6558.95 7015.31 380.53 o 9 4 1 1162.32 1539.19 352.03 o 10 4 1 154.88 -19.77 265.58 o 12 4 1 405.85 1431.28 644.00 o -11 5 1 225.77 70.97 267.21 o -10 5 1 5936.40 6128.62 521.51 o -9 5 1 5959.20 7237.47 521.60 o -8 5 1 1596.18 1653.27 355.13 o -7 5 1 509.30 597.92 215.67 o -6 5 1 35636.37 37304.51 612.10 o -5 5 1 7556.91 7381.85 409.43 o -4 5 1 4401.01 4644.80 335.31 o -3 5 1 54240.51 50202.32 614.65 o -2 5 1 56262.50 56123.56 1557.92 o -1 5 1 885.52 871.35 103.04 o 0 5 1 4431.62 4460.25 143.91 o 1 5 1 34303.94 33947.27 381.69 o 2 5 1 59448.13 57226.77 386.62 o 3 5 1 59283.45 57039.14 725.78 o 4 5 1 13398.62 14070.48 329.99 o 5 5 1 5098.34 4874.52 253.15 o 6 5 1 7744.88 7880.85 341.04 o 7 5 1 10852.11 11296.84 547.55 o 8 5 1 1181.67 814.13 338.77 o 9 5 1 9977.13 11038.28 606.50 o 10 5 1 4.82 7.39 265.53 o 11 5 1 45.12 -180.27 303.87 o -11 6 1 1714.41 2260.89 436.54 o -10 6 1 39.03 15.36 278.95 o -9 6 1 230.40 -235.89 360.35 o -8 6 1 250.64 115.76 277.83 o -7 6 1 373.90 167.86 270.04 o -6 6 1 7386.65 7523.67 488.90 o -5 6 1 10097.08 10020.30 759.75 o -4 6 1 558.50 816.05 348.79 o -3 6 1 1108.11 1014.20 209.74 o -2 6 1 42236.04 40385.91 714.98 o -1 6 1 0.34 54.17 90.40 o 0 6 1 14368.25 14157.73 217.81 o 1 6 1 3964.01 4057.53 144.07 o 2 6 1 74184.24 70521.18 603.16 o 3 6 1 483.55 564.61 79.33 o 4 6 1 5660.03 5743.91 229.74 o 5 6 1 8732.59 8826.22 482.33 o 6 6 1 57056.21 56708.09 1030.71 o 7 6 1 13950.17 14239.93 619.15 o 8 6 1 464.10 831.21 352.54 o 9 6 1 7215.34 8025.51 550.20 o 10 6 1 11752.45 11772.58 671.49 o 11 6 1 771.34 1524.96 461.12 o -11 7 1 393.03 863.39 541.25 o -10 7 1 709.14 727.92 411.01 o -9 7 1 2048.04 2236.26 639.01 o -8 7 1 142.75 225.59 313.58 o -7 7 1 10681.00 11396.92 578.44 o -6 7 1 1419.35 1326.76 472.56 o -5 7 1 232.96 109.52 286.09 o -4 7 1 3786.51 4239.94 620.25 o -3 7 1 6549.30 6582.76 331.21 o -2 7 1 301.23 206.68 114.21 o -1 7 1 20584.85 18841.66 281.77 o 0 7 1 11664.71 12303.51 225.02 o 1 7 1 48943.61 48943.09 611.34 o 2 7 1 16.48 -53.59 92.86 o 3 7 1 127.57 37.97 163.19 o 4 7 1 1720.89 1627.22 272.83 o 5 7 1 59855.93 56066.11 983.20 o 6 7 1 347.29 267.73 380.62 o 7 7 1 2992.68 2657.30 377.70 o 8 7 1 1408.12 1156.43 360.45 o 9 7 1 3537.07 3432.11 452.54 o 10 7 1 1215.18 1874.80 516.68 o 11 7 1 2864.68 3297.98 525.92 o -10 8 1 27.83 -236.26 286.81 o -9 8 1 1944.49 1560.13 433.48 o -8 8 1 4053.04 3582.01 440.24 o -7 8 1 683.61 1052.57 357.91 o -6 8 1 2478.16 2058.02 367.29 o -5 8 1 25996.49 25082.19 724.52 o -4 8 1 23439.15 23494.85 802.61 o -3 8 1 46.17 287.42 234.51 o -2 8 1 1364.44 1404.18 163.43 o -1 8 1 4021.76 3900.40 181.01 o 0 8 1 15905.14 16404.98 289.27 o 1 8 1 21520.53 20416.46 342.39 o 2 8 1 373.75 359.92 133.07 o 3 8 1 0.60 369.45 241.71 o 4 8 1 14098.12 13717.31 459.62 o 5 8 1 303.71 278.28 283.11 o 6 8 1 251.14 -73.68 253.23 o 7 8 1 1626.63 1974.16 386.80 o 8 8 1 4731.57 5255.59 491.55 o 9 8 1 174.23 -176.98 279.47 o 10 8 1 5.45 256.47 717.79 o -10 9 1 937.21 1251.07 417.40 o -9 9 1 1589.65 860.03 569.52 o -8 9 1 8753.72 9700.67 605.32 o -7 9 1 528.38 582.74 319.77 o -6 9 1 2601.07 2291.81 360.90 o -5 9 1 170.10 379.16 426.92 o -4 9 1 16762.27 15983.18 721.92 o -3 9 1 19593.89 19456.41 467.58 o -2 9 1 544.56 539.72 207.48 o -1 9 1 8411.96 8763.30 264.87 o 0 9 1 19301.31 18909.23 390.62 o 1 9 1 4949.03 4733.28 262.80 o 2 9 1 3802.79 3838.52 287.56 o 3 9 1 158.42 5.48 190.18 o 4 9 1 14903.25 15640.22 463.97 o 5 9 1 483.43 307.30 224.97 o 6 9 1 2209.29 2340.96 366.13 o 7 9 1 13.56 156.29 369.03 o 8 9 1 251.50 617.76 340.01 o 9 9 1 512.21 -39.89 314.79 o 10 9 1 12.49 -258.31 258.31 o -9 10 1 224.32 233.00 330.87 o -8 10 1 147.98 -91.79 309.86 o -7 10 1 99.61 215.98 275.87 o -6 10 1 1799.79 1718.44 599.93 o -5 10 1 371.49 -146.20 188.46 o -4 10 1 2536.07 3233.02 304.02 o -3 10 1 532.91 281.97 206.78 o -2 10 1 906.74 957.80 327.13 o -1 10 1 4168.60 3968.70 275.97 o 0 10 1 4239.01 4624.91 281.95 o 1 10 1 3203.72 3694.07 284.00 o 2 10 1 76.77 20.94 265.28 o 3 10 1 2371.32 2882.23 277.02 o 4 10 1 13543.86 13432.98 457.95 o 5 10 1 835.14 780.25 241.61 o 6 10 1 1694.38 1335.67 297.84 o 7 10 1 1022.74 718.89 355.88 o 8 10 1 9096.94 9524.21 632.25 o 9 10 1 744.36 592.00 426.68 o -9 11 1 11.57 549.23 804.62 o -8 11 1 1646.18 1472.06 367.40 o -7 11 1 1680.44 1567.09 332.44 o -6 11 1 33.71 307.53 233.74 o -5 11 1 43.07 52.09 308.70 o -4 11 1 732.69 650.78 231.14 o -3 11 1 178.90 574.05 307.80 o -2 11 1 4435.01 5279.26 405.85 o -1 11 1 18.30 -220.31 226.36 o 0 11 1 4.91 17.45 150.55 o 1 11 1 3.27 244.95 244.62 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