#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180945 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/25/2202534.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_2202534_Fobs loop_ _publ_author_name 'Bremner, Colin A.' 'Harrison, William T. A.' _publ_section_title ; 1,4-Diazoniabicyclo[2.2.2]octane tetrachlorocobaltate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m425 _journal_page_last m426 _journal_volume 59 _journal_year 2003 _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 92.842 _cell_angle_gamma 90.000 _cell_length_a 9.4875 _cell_length_b 6.7174 _cell_length_c 18.3121 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file cm6044Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CBS3 CO/PO4/DABCO (was called cbs2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.74 _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 36149.05 40003.42 794.95 o 3 0 0 3390.42 3742.59 81.75 o 4 0 0 3032.25 3130.19 63.81 o 5 0 0 5360.66 5411.56 110.93 o 6 0 0 1421.64 1557.83 42.32 o 7 0 0 1059.77 1054.31 28.77 o 8 0 0 218.57 188.78 19.62 o 9 0 0 160.34 170.73 24.80 o 10 0 0 579.94 533.19 33.65 o 11 0 0 5176.91 5386.47 344.05 o 12 0 0 176.13 181.67 28.02 o 1 1 0 22.67 108.40 27.14 o 2 1 0 1449.59 1557.55 45.93 o 3 1 0 15201.76 16127.00 348.44 o 4 1 0 489.95 540.68 11.86 o 5 1 0 200.32 215.37 5.48 o 6 1 0 2.36 3.01 6.56 o 7 1 0 1678.25 1754.87 35.86 o 8 1 0 4426.07 4560.83 147.64 o 9 1 0 662.22 668.66 24.39 o 10 1 0 42.93 35.64 12.01 o 11 1 0 15.44 16.47 12.60 o 12 1 0 89.98 69.08 42.97 o 0 2 0 1833.83 2098.39 66.72 o 1 2 0 1769.67 1906.37 34.44 o 2 2 0 738.65 879.64 42.79 o 3 2 0 157.33 137.33 6.99 o 4 2 0 3715.90 3273.18 430.77 o 5 2 0 810.56 951.64 26.85 o 6 2 0 3655.25 3794.41 121.35 o 7 2 0 2684.93 2720.60 96.37 o 8 2 0 3499.45 3467.30 92.22 o 9 2 0 1592.27 1577.84 62.18 o 10 2 0 3171.49 3393.04 114.38 o 11 2 0 336.16 281.71 22.68 o 1 3 0 269.15 275.81 6.37 o 2 3 0 7.67 14.05 9.93 o 3 3 0 3593.45 3700.55 114.20 o 4 3 0 2556.47 2556.43 95.36 o 5 3 0 438.98 434.32 17.74 o 6 3 0 87.22 72.28 12.36 o 7 3 0 6594.63 7074.53 524.20 o 8 3 0 759.38 751.58 27.54 o 9 3 0 1727.45 1738.02 110.65 o 10 3 0 39.29 42.05 19.83 o 11 3 0 1459.53 1405.90 109.06 o 0 4 0 1319.88 1463.37 38.12 o 1 4 0 231.35 222.01 9.98 o 2 4 0 7491.31 7723.60 143.17 o 3 4 0 133.13 116.07 41.68 o 4 4 0 139.43 139.14 19.66 o 5 4 0 284.40 270.28 17.81 o 6 4 0 1299.00 1211.42 69.82 o 7 4 0 34.19 54.97 36.10 o 8 4 0 425.28 455.70 49.25 o 9 4 0 205.19 259.16 23.42 o 10 4 0 69.55 67.22 23.36 o 1 5 0 7796.95 8258.33 149.52 o 2 5 0 543.06 545.38 13.59 o 3 5 0 1262.65 1229.93 46.74 o 4 5 0 829.33 727.27 22.04 o 5 5 0 422.01 511.61 41.55 o 6 5 0 919.55 815.29 55.39 o 7 5 0 347.74 330.40 41.35 o 8 5 0 542.49 582.95 36.59 o 9 5 0 466.47 439.14 33.70 o 10 5 0 739.57 672.51 66.79 o 0 6 0 5324.18 5827.75 168.16 o 1 6 0 1708.34 1906.49 55.32 o 2 6 0 1993.88 2039.33 82.33 o 3 6 0 66.55 72.59 13.90 o 4 6 0 2450.21 2434.66 125.69 o 5 6 0 208.90 187.43 20.58 o 6 6 0 126.59 150.42 19.38 o 7 6 0 179.17 184.63 28.98 o 8 6 0 206.69 241.85 26.04 o 1 7 0 117.23 94.71 16.14 o 2 7 0 1130.94 1191.91 54.11 o 3 7 0 151.16 139.47 22.96 o 4 7 0 24.26 16.39 22.72 o 5 7 0 771.97 687.53 108.95 o 6 7 0 331.79 284.97 32.57 o 7 7 0 19.92 33.83 28.72 o 0 8 0 584.20 757.17 57.32 o 1 8 0 5.12 -4.75 12.79 o 2 8 0 355.15 361.81 38.39 o 3 8 0 186.46 205.96 29.13 o 4 8 0 651.20 604.42 129.24 o -12 1 1 142.22 161.31 24.87 o -11 1 1 1033.85 1076.64 51.17 o -10 1 1 1578.28 1602.84 59.68 o -9 1 1 570.19 536.54 20.60 o -8 1 1 234.67 232.67 13.81 o -7 1 1 37.89 46.40 5.59 o -6 1 1 10596.25 11669.38 298.64 o -5 1 1 653.89 658.01 15.43 o -4 1 1 6841.15 7378.75 166.73 o -3 1 1 1.23 0.00 13.57 o -2 1 1 7154.07 6544.02 274.69 o -1 1 1 7663.95 6944.32 438.20 o 0 1 1 8468.20 7688.29 718.87 o 1 1 1 14436.07 15041.42 356.85 o 2 1 1 440.72 430.84 9.40 o 3 1 1 10.36 27.25 12.70 o 4 1 1 2325.99 2456.30 43.18 o 5 1 1 11180.43 11635.88 229.36 o 6 1 1 1302.97 1320.85 23.64 o 7 1 1 1696.60 1785.30 44.83 o 8 1 1 57.36 47.80 8.30 o 9 1 1 1945.43 2016.37 76.62 o 10 1 1 707.19 733.63 35.76 o 11 1 1 1070.70 1066.43 42.73 o 12 1 1 194.65 183.95 21.15 o -11 2 1 7.45 0.00 11.26 o -10 2 1 4.50 -10.43 12.40 o -9 2 1 1454.80 1421.51 77.56 o -8 2 1 1355.63 1309.18 78.09 o -7 2 1 1396.00 1317.82 32.67 o -6 2 1 152.48 160.86 6.60 o -5 2 1 23.35 27.58 6.90 o -4 2 1 623.71 609.39 26.79 o -3 2 1 8816.08 8730.38 296.10 o -2 2 1 379.89 381.79 18.49 o -1 2 1 21.62 44.15 14.09 o 0 2 1 1605.05 1744.97 37.06 o 1 2 1 3874.02 4026.35 77.08 o 2 2 1 20261.44 21025.92 554.90 o 3 2 1 1359.53 1435.43 53.67 o 4 2 1 5510.84 5562.94 752.13 o 5 2 1 730.07 772.97 16.33 o 6 2 1 198.79 217.03 9.77 o 7 2 1 148.36 147.51 7.47 o 8 2 1 3087.93 3324.99 135.10 o 9 2 1 246.48 241.68 16.80 o 10 2 1 92.55 88.35 14.87 o 11 2 1 345.13 302.08 18.86 o -11 3 1 5.32 16.90 23.45 o -10 3 1 1178.79 1204.66 124.53 o -9 3 1 225.66 218.52 16.51 o -8 3 1 2197.02 2231.12 90.16 o -7 3 1 197.35 191.68 7.57 o -6 3 1 3.67 21.13 20.87 o -5 3 1 1010.58 976.35 19.65 o -4 3 1 362.10 359.00 7.60 o -3 3 1 1635.77 1476.50 181.08 o -2 3 1 261.59 239.58 8.53 o -1 3 1 188.28 186.86 7.05 o 0 3 1 1444.56 1526.27 29.02 o 1 3 1 4188.84 4416.54 77.83 o 2 3 1 104.41 98.25 9.94 o 3 3 1 5352.53 5835.52 296.46 o 4 3 1 2473.73 2580.45 83.10 o 5 3 1 253.36 236.34 15.96 o 6 3 1 170.60 199.47 19.31 o 7 3 1 3.07 14.13 14.31 o 8 3 1 40.39 32.86 14.31 o 9 3 1 863.27 886.24 44.07 o 10 3 1 248.85 284.58 24.25 o 11 3 1 157.64 98.16 24.29 o -10 4 1 807.98 773.03 119.15 o -9 4 1 526.21 505.68 74.73 o -8 4 1 4.95 3.52 20.92 o -7 4 1 4997.12 5213.73 447.45 o -6 4 1 180.08 194.07 27.76 o -5 4 1 2109.47 2142.79 83.82 o -4 4 1 96.26 89.31 8.10 o -3 4 1 849.03 823.89 45.96 o -2 4 1 7537.03 7737.44 169.51 o -1 4 1 168.58 175.50 8.85 o 0 4 1 1255.41 1257.50 28.67 o 1 4 1 8367.41 8971.09 159.79 o 2 4 1 100.98 89.70 6.02 o 3 4 1 275.74 276.09 14.39 o 4 4 1 202.68 168.13 16.11 o 5 4 1 430.21 392.31 39.47 o 6 4 1 577.63 541.83 41.75 o 7 4 1 3001.67 2836.67 140.30 o 8 4 1 438.32 402.89 29.91 o 9 4 1 142.07 164.89 31.28 o 10 4 1 141.13 152.45 57.81 o -10 5 1 2669.78 2504.78 137.94 o -9 5 1 0.50 0.00 19.67 o -8 5 1 19.17 6.97 35.05 o -7 5 1 121.31 110.06 41.24 o -6 5 1 22.88 13.74 27.57 o -5 5 1 3476.82 3557.72 154.32 o -4 5 1 109.27 95.56 8.37 o -3 5 1 982.33 949.12 29.74 o -2 5 1 0.44 4.71 6.84 o -1 5 1 107.81 119.85 7.65 o 0 5 1 531.51 578.12 15.74 o 1 5 1 1919.12 2145.43 41.98 o 2 5 1 1099.81 1201.18 29.50 o 3 5 1 144.43 109.44 10.45 o 4 5 1 2365.38 2295.61 78.27 o 5 5 1 57.71 36.88 13.83 o 6 5 1 214.28 202.22 20.71 o 7 5 1 287.68 268.62 29.24 o 8 5 1 193.18 219.51 20.49 o 9 5 1 303.40 337.92 26.09 o 10 5 1 404.92 427.47 36.85 o -8 6 1 40.51 41.69 19.67 o -7 6 1 106.21 81.86 40.97 o -6 6 1 61.39 27.31 27.31 o -5 6 1 1588.71 1470.59 82.77 o -4 6 1 181.56 123.80 18.27 o -3 6 1 2281.16 2263.75 63.08 o -2 6 1 688.21 664.56 18.01 o -1 6 1 2133.98 2349.56 49.79 o 0 6 1 750.49 762.45 21.57 o 1 6 1 498.02 533.86 19.35 o 2 6 1 2626.67 2795.44 64.63 o 3 6 1 680.07 657.61 29.54 o 4 6 1 3521.78 3827.94 123.78 o 5 6 1 14.77 46.72 22.87 o 6 6 1 2808.93 2870.80 131.03 o 7 6 1 455.64 409.35 61.52 o 8 6 1 1195.31 1163.78 67.87 o -7 7 1 100.02 81.08 28.66 o -6 7 1 1050.97 1060.56 67.26 o -5 7 1 18.85 2.71 22.58 o -4 7 1 2010.58 2089.62 137.26 o -3 7 1 2.71 -6.91 11.31 o -2 7 1 4007.03 4297.52 137.82 o -1 7 1 37.18 53.95 12.28 o 0 7 1 1829.14 1882.46 60.36 o 1 7 1 247.09 243.97 14.29 o 2 7 1 2.80 24.74 11.56 o 3 7 1 266.68 257.53 29.36 o 4 7 1 30.41 47.97 19.37 o 5 7 1 2302.81 2480.00 115.58 o 6 7 1 959.09 933.74 129.23 o 7 7 1 1248.70 1182.44 156.11 o -4 8 1 1656.40 1610.88 81.55 o -3 8 1 0.74 0.00 27.39 o -2 8 1 38.54 28.15 20.66 o -1 8 1 40.11 39.87 23.73 o 0 8 1 685.71 736.44 50.62 o 1 8 1 651.87 653.55 44.66 o 2 8 1 43.04 18.79 12.63 o 3 8 1 492.63 448.71 103.33 o 4 8 1 589.34 566.05 81.79 o -12 0 2 1503.80 1471.97 114.91 o -11 0 2 157.99 199.94 28.63 o -10 0 2 303.95 343.06 42.92 o -9 0 2 819.48 743.91 57.38 o -8 0 2 6.51 -14.26 14.26 o -7 0 2 15.95 10.20 6.80 o -6 0 2 9014.97 9615.33 204.67 o -5 0 2 382.21 462.42 17.77 o -4 0 2 134.60 149.72 7.42 o -3 0 2 5189.58 5773.73 119.77 o -2 0 2 252.26 274.23 10.09 o -1 0 2 3435.72 3040.14 1628.12 o 1 0 2 1177.28 1112.50 318.73 o 3 0 2 18147.34 20222.66 375.33 o 4 0 2 6357.99 7170.15 191.46 o 5 0 2 27537.24 29980.61 656.40 o 6 0 2 5052.49 5567.01 145.01 o 7 0 2 935.16 984.41 34.67 o 8 0 2 114.02 117.98 9.36 o 9 0 2 63.00 52.06 18.24 o 10 0 2 4928.98 5345.09 160.00 o 11 0 2 407.09 361.04 35.77 o -12 1 2 1333.04 1249.54 70.62 o -11 1 2 2.38 23.64 12.63 o -10 1 2 54.97 62.58 11.57 o -9 1 2 1708.22 1838.48 57.44 o -8 1 2 672.61 585.71 29.35 o -7 1 2 113.25 122.22 10.82 o -6 1 2 4576.79 4781.65 146.70 o -5 1 2 281.96 266.93 11.53 o -4 1 2 198.93 183.60 7.95 o -3 1 2 3117.74 3304.40 85.62 o -2 1 2 1004.17 1035.90 45.10 o 0 1 2 8344.67 7486.15 157.44 o 2 1 2 44833.86 47806.82 4492.89 o 3 1 2 788.12 825.34 18.76 o 4 1 2 7830.97 8134.54 131.46 o 5 1 2 6468.17 7281.39 101.99 o 6 1 2 1600.01 1703.06 28.72 o 7 1 2 255.70 242.44 10.55 o 8 1 2 193.81 187.00 13.82 o 9 1 2 492.57 524.76 15.60 o 10 1 2 236.60 223.53 16.45 o 11 1 2 44.27 57.77 13.05 o 12 1 2 935.79 909.91 55.33 o -11 2 2 39.60 25.93 20.26 o -10 2 2 682.80 688.49 39.26 o -9 2 2 662.03 670.38 38.43 o -8 2 2 378.74 385.55 24.77 o -7 2 2 1069.54 1065.87 60.35 o -6 2 2 568.07 570.46 12.71 o -5 2 2 15647.93 16707.76 530.50 o -4 2 2 583.00 614.16 28.07 o -3 2 2 16391.09 15864.14 594.96 o -2 2 2 5909.94 6036.28 164.09 o -1 2 2 2742.75 2738.11 67.99 o 0 2 2 1848.25 1856.65 34.75 o 1 2 2 399.84 443.24 12.58 o 2 2 2 3976.40 4334.69 82.17 o 3 2 2 13.54 9.22 8.47 o 4 2 2 40.94 50.29 12.35 o 5 2 2 22.31 43.22 15.13 o 6 2 2 233.27 210.30 7.96 o 7 2 2 29.81 58.52 8.12 o 8 2 2 26.58 22.19 6.21 o 9 2 2 2383.89 2300.59 70.23 o 10 2 2 154.09 147.53 23.24 o 11 2 2 479.69 458.37 28.34 o -11 3 2 170.07 201.81 33.68 o -10 3 2 1010.71 1040.92 40.60 o -9 3 2 2931.15 3098.01 154.32 o -8 3 2 4016.95 4002.21 307.38 o -7 3 2 481.49 469.59 36.57 o -6 3 2 6733.74 6532.80 1091.92 o -5 3 2 2150.54 2328.81 68.70 o -4 3 2 7824.08 7974.02 196.28 o -3 3 2 2351.37 2461.43 51.62 o -2 3 2 8285.13 8080.78 190.52 o -1 3 2 18.55 37.94 20.87 o 0 3 2 773.52 842.12 25.99 o 1 3 2 1750.63 1823.59 37.05 o 2 3 2 2556.11 2753.29 52.69 o 3 3 2 3253.38 3589.45 168.46 o 4 3 2 1355.92 1480.40 53.23 o 5 3 2 570.55 633.63 24.59 o 6 3 2 2061.31 2101.31 88.57 o 7 3 2 3113.60 3272.37 129.43 o 8 3 2 1274.11 1347.51 69.42 o 9 3 2 689.14 654.48 32.38 o 10 3 2 541.09 601.21 48.12 o 11 3 2 87.13 44.81 28.78 o -10 4 2 128.18 130.42 23.27 o -9 4 2 276.53 323.41 23.28 o -8 4 2 471.82 548.40 66.24 o -7 4 2 132.07 163.80 22.67 o -6 4 2 581.35 658.40 33.77 o -5 4 2 2063.10 2181.45 60.19 o -4 4 2 166.37 144.14 9.98 o -3 4 2 165.67 168.35 7.02 o -2 4 2 106.96 115.81 9.11 o -1 4 2 662.10 671.57 13.49 o 0 4 2 0.59 2.82 6.32 o 1 4 2 3616.30 3883.21 72.83 o 2 4 2 1.38 9.43 8.16 o 3 4 2 4896.21 4933.20 167.17 o 4 4 2 148.44 153.56 10.55 o 5 4 2 556.26 573.48 42.96 o 6 4 2 67.61 63.18 9.78 o 7 4 2 755.19 708.88 33.34 o 8 4 2 923.43 867.49 70.31 o 9 4 2 530.49 521.36 28.92 o 10 4 2 8.57 -0.02 26.37 o -10 5 2 1.65 -54.88 54.88 o -9 5 2 444.70 370.09 51.98 o -8 5 2 202.80 202.09 19.69 o -7 5 2 704.99 632.34 68.59 o -6 5 2 18.80 27.48 27.48 o -5 5 2 1995.32 2149.23 64.21 o -4 5 2 6.90 3.50 7.01 o -3 5 2 120.58 107.95 8.34 o -2 5 2 3182.52 3379.69 101.11 o -1 5 2 0.10 2.83 6.34 o 0 5 2 7722.06 8166.17 166.01 o 1 5 2 738.20 766.17 19.58 o 2 5 2 7203.58 7821.10 146.02 o 3 5 2 163.13 167.06 7.34 o 4 5 2 4746.31 5096.48 141.80 o 5 5 2 14.18 20.74 19.56 o 6 5 2 4733.02 4957.97 168.29 o 7 5 2 22.88 0.00 34.40 o 8 5 2 122.42 82.39 29.16 o 9 5 2 505.41 525.14 34.30 o -8 6 2 388.39 409.36 68.26 o -7 6 2 1397.79 1386.02 74.24 o -6 6 2 202.57 177.35 40.90 o -5 6 2 123.72 109.19 27.32 o -4 6 2 774.80 597.11 64.26 o -3 6 2 86.19 71.05 7.70 o -2 6 2 460.12 430.91 18.59 o -1 6 2 40.92 53.52 7.61 o 0 6 2 1000.92 1001.11 30.17 o 1 6 2 552.77 600.97 20.26 o 2 6 2 149.50 143.55 6.70 o 3 6 2 4253.13 4461.56 141.65 o 4 6 2 385.85 450.49 33.23 o 5 6 2 1324.38 1261.15 82.88 o 6 6 2 503.25 538.52 41.15 o 7 6 2 206.63 212.24 29.04 o 8 6 2 26.53 21.81 27.27 o -7 7 2 195.06 182.54 38.21 o -6 7 2 569.74 554.34 54.18 o -5 7 2 8.71 40.53 27.05 o -4 7 2 2869.12 2752.63 140.99 o -3 7 2 556.31 527.99 30.76 o -2 7 2 104.04 128.34 18.34 o -1 7 2 998.13 1065.96 38.68 o 0 7 2 61.37 49.30 9.02 o 1 7 2 924.28 938.16 40.86 o 2 7 2 1.80 0.00 11.62 o 3 7 2 2.53 0.00 19.68 o 4 7 2 1297.57 1382.11 66.42 o 5 7 2 378.34 408.76 47.80 o 6 7 2 97.84 77.68 32.63 o 7 7 2 441.86 412.49 42.43 o -4 8 2 396.26 378.54 33.87 o -3 8 2 340.04 317.03 23.04 o -2 8 2 60.74 64.80 23.51 o -1 8 2 1348.78 1454.23 80.82 o 0 8 2 183.00 237.23 30.27 o 1 8 2 288.52 315.13 54.57 o 2 8 2 104.79 91.84 19.87 o 3 8 2 95.24 106.47 24.66 o 4 8 2 533.49 565.55 52.50 o -12 1 3 1007.40 964.81 101.07 o -11 1 3 1364.51 1337.11 101.01 o -10 1 3 1.20 7.15 10.12 o -9 1 3 43.99 35.75 10.09 o -8 1 3 140.34 145.42 18.32 o -7 1 3 3281.84 3448.62 107.96 o -6 1 3 283.94 304.09 11.11 o -5 1 3 3131.61 3137.06 85.10 o -4 1 3 283.49 293.55 9.36 o -3 1 3 141.00 150.91 6.12 o -2 1 3 36.42 40.63 13.57 o -1 1 3 19951.58 17094.87 624.54 o 0 1 3 3204.57 3122.90 48.30 o 1 1 3 3652.11 3497.95 99.72 o 2 1 3 360.56 392.10 7.95 o 3 1 3 1493.98 1508.10 25.87 o 4 1 3 9467.28 10208.94 171.61 o 5 1 3 204.29 201.51 5.71 o 6 1 3 3514.03 3600.17 53.19 o 7 1 3 1928.01 1978.19 42.29 o 8 1 3 532.89 528.02 21.95 o 9 1 3 152.85 153.45 9.62 o 10 1 3 1887.63 2049.00 55.66 o 11 1 3 929.41 887.86 92.79 o 12 1 3 204.29 149.35 25.51 o -11 2 3 97.00 106.25 19.93 o -10 2 3 798.40 781.18 32.66 o -9 2 3 827.18 856.26 29.32 o -8 2 3 1383.49 1356.58 73.76 o -7 2 3 1155.13 1156.09 35.07 o -6 2 3 588.01 579.04 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