#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/82/2228211.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228211_Fobs loop_ _publ_author_name 'Wei, Bin' _publ_section_title ; 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrabromidocadmate(II) ; _journal_coeditor_code BH2319 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1672 _journal_volume 66 _journal_year 2010 _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 94.136 _cell_angle_gamma 90.000 _cell_length_a 8.6101 _cell_length_b 14.0712 _cell_length_c 12.7024 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bh2319Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.53 _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 12928.20 12595.50 151.12 o 3 0 0 85206.28 79507.85 470.05 o 4 0 0 45457.28 45264.81 853.65 o 5 0 0 64298.05 68241.05 1779.76 o 6 0 0 8073.52 8739.51 250.97 o 7 0 0 29449.31 34899.66 2092.51 o 8 0 0 1172.21 1498.78 280.88 o 9 0 0 1147.71 1248.94 206.46 o 10 0 0 4261.71 4365.68 623.81 o 11 0 0 224.11 177.06 145.74 o 2 1 0 18950.60 18099.34 209.90 o 3 1 0 58835.41 55534.03 801.14 o 4 1 0 86918.31 82832.98 1334.27 o 5 1 0 1862.77 2027.87 112.09 o 6 1 0 5396.97 5909.93 202.77 o 7 1 0 3689.56 4014.35 195.90 o 8 1 0 23181.17 26098.72 1055.98 o 9 1 0 4284.76 4825.84 284.54 o 10 1 0 167.79 188.17 70.45 o 11 1 0 2434.71 2123.93 280.19 o 1 2 0 4297.42 4287.94 97.82 o 2 2 0 35292.69 33573.25 456.62 o 3 2 0 24420.21 23676.86 597.40 o 4 2 0 25613.20 23945.96 717.97 o 5 2 0 17678.21 17947.85 263.23 o 6 2 0 1.32 146.65 62.95 o 7 2 0 19842.87 21880.73 542.37 o 8 2 0 490.77 637.50 108.03 o 9 2 0 5368.06 5551.12 288.08 o 10 2 0 3024.22 2837.28 382.65 o 11 2 0 1698.64 1420.02 183.39 o 1 3 0 44424.77 42233.02 305.20 o 2 3 0 651.01 643.45 50.70 o 3 3 0 5474.63 5156.36 136.01 o 4 3 0 1137.51 1236.00 91.22 o 5 3 0 11698.10 11158.25 314.85 o 6 3 0 28198.14 28768.32 768.02 o 7 3 0 2016.96 2060.63 272.51 o 8 3 0 4854.94 5500.30 195.96 o 9 3 0 208.02 220.49 74.83 o 10 3 0 7617.49 7665.55 548.92 o 0 4 0 3464.34 3728.00 149.47 o 1 4 0 76.82 106.07 23.19 o 2 4 0 99558.75 91401.09 1108.85 o 3 4 0 8823.06 8736.81 188.29 o 4 4 0 1475.00 1694.13 79.58 o 5 4 0 8402.73 8300.50 279.41 o 6 4 0 11620.62 11779.90 333.10 o 7 4 0 8586.01 9139.79 315.71 o 8 4 0 1214.13 1286.88 129.96 o 9 4 0 8228.41 8905.65 515.51 o 10 4 0 1612.08 1500.77 226.83 o 1 5 0 49271.00 48866.53 634.23 o 2 5 0 27873.46 26463.48 408.92 o 3 5 0 16577.64 16589.67 405.72 o 4 5 0 3542.84 3376.32 117.81 o 5 5 0 1905.71 2039.75 178.73 o 6 5 0 38157.73 38653.99 938.93 o 7 5 0 951.73 1004.75 149.05 o 8 5 0 80.99 70.96 63.60 o 9 5 0 1180.27 1204.07 257.83 o 10 5 0 6298.51 6092.42 341.25 o 0 6 0 19754.86 19119.44 658.65 o 1 6 0 10309.08 10599.85 184.18 o 2 6 0 80233.88 77330.97 1490.96 o 3 6 0 14058.25 13054.83 300.27 o 4 6 0 975.66 1001.43 84.45 o 5 6 0 40882.70 40869.62 2668.67 o 6 6 0 71.77 110.20 56.69 o 7 6 0 4047.31 3820.41 184.33 o 8 6 0 6038.04 6449.55 369.96 o 9 6 0 1182.72 1170.49 182.55 o 10 6 0 2173.46 1819.30 403.08 o 1 7 0 40538.22 40991.54 631.88 o 2 7 0 16680.94 16915.44 249.28 o 3 7 0 16181.09 15581.75 281.29 o 4 7 0 18663.03 17553.63 612.30 o 5 7 0 601.67 525.59 94.42 o 6 7 0 10815.13 9514.56 662.65 o 7 7 0 239.16 230.78 62.20 o 8 7 0 1769.60 1623.54 198.79 o 9 7 0 4633.18 4654.69 424.11 o 10 7 0 228.45 294.77 128.55 o 0 8 0 31463.97 28945.67 592.16 o 1 8 0 8439.05 8931.56 192.25 o 2 8 0 1617.71 1677.05 88.07 o 3 8 0 1132.16 1031.54 51.51 o 4 8 0 11676.62 11038.73 368.90 o 5 8 0 9091.37 8569.91 436.06 o 6 8 0 139.29 145.06 41.80 o 7 8 0 1815.02 1544.08 243.96 o 8 8 0 207.99 212.72 77.82 o 9 8 0 1169.02 1271.55 204.82 o 10 8 0 259.51 117.11 77.41 o 1 9 0 244.47 260.98 46.66 o 2 9 0 4447.09 4968.87 173.79 o 3 9 0 2047.79 2321.28 180.91 o 4 9 0 4689.59 4194.20 166.70 o 5 9 0 438.26 449.84 69.50 o 6 9 0 266.49 323.16 76.54 o 7 9 0 744.11 864.78 130.62 o 8 9 0 8283.57 9474.94 550.67 o 9 9 0 81.69 97.03 102.53 o 0 10 0 10102.42 9983.07 198.70 o 1 10 0 634.44 701.39 84.75 o 2 10 0 7450.23 7579.56 341.57 o 3 10 0 98.63 81.05 49.40 o 4 10 0 7760.91 7725.65 272.34 o 5 10 0 667.97 729.88 147.96 o 6 10 0 113.13 125.95 57.47 o 7 10 0 1481.02 1382.80 239.54 o 8 10 0 586.72 504.03 110.65 o 9 10 0 954.54 828.92 229.64 o 1 11 0 854.59 904.02 146.22 o 2 11 0 0.55 66.11 41.52 o 3 11 0 591.44 674.76 120.03 o 4 11 0 1385.48 1437.98 182.69 o 5 11 0 1465.42 1502.39 209.35 o 6 11 0 20.86 51.65 54.67 o 7 11 0 292.42 280.82 77.80 o 8 11 0 1022.01 752.88 184.82 o 0 12 0 1736.30 1864.09 467.31 o 1 12 0 1429.38 684.17 342.77 o 2 12 0 2622.66 2666.73 117.10 o 3 12 0 5717.55 6204.95 252.58 o 4 12 0 65.31 53.09 60.41 o 5 12 0 16.83 89.55 58.89 o 6 12 0 756.01 741.06 149.02 o 7 12 0 1086.97 1066.87 201.73 o 8 12 0 21.13 105.08 74.44 o 1 13 0 4138.35 4430.63 157.41 o 2 13 0 4488.09 4821.04 213.54 o 3 13 0 38.77 35.32 50.48 o 4 13 0 758.09 759.76 148.81 o 5 13 0 60.40 41.65 51.03 o 6 13 0 1871.83 1720.87 306.50 o 7 13 0 2219.25 2059.88 385.27 o 0 14 0 1416.56 1376.17 375.29 o 1 14 0 101.31 80.01 76.71 o 2 14 0 1913.67 2071.35 320.16 o 3 14 0 359.37 440.10 95.18 o 4 14 0 1060.82 1097.12 187.70 o 5 14 0 40.23 92.87 59.60 o 6 14 0 2.81 18.55 95.94 o 7 14 0 18.91 93.16 66.23 o 1 15 0 404.27 427.52 98.21 o 2 15 0 4.13 5.54 81.84 o 3 15 0 10.24 52.65 72.05 o 4 15 0 1298.86 1227.70 233.35 o 5 15 0 9.30 20.22 84.06 o 6 15 0 88.44 15.06 111.97 o 0 16 0 3134.42 3214.40 380.53 o 1 16 0 240.90 273.79 81.49 o 2 16 0 615.87 610.27 141.38 o 3 16 0 4969.02 5211.05 382.03 o 4 16 0 113.89 71.47 68.27 o 5 16 0 46.47 6.97 72.43 o 1 17 0 1582.45 1634.49 296.02 o 2 17 0 462.20 388.54 110.00 o 3 17 0 44.09 95.28 55.97 o 4 17 0 357.10 264.51 87.79 o 0 18 0 52.74 74.88 140.28 o 1 18 0 360.26 311.85 96.53 o -11 1 1 477.19 314.52 119.78 o -10 1 1 155.74 261.70 100.46 o -9 1 1 894.85 974.02 184.50 o -8 1 1 393.47 439.36 79.82 o -7 1 1 2733.20 2898.97 181.23 o -6 1 1 156.04 204.29 53.36 o -5 1 1 3864.19 3973.70 148.94 o -4 1 1 24012.11 24599.08 706.93 o -3 1 1 4257.16 3985.49 134.92 o -2 1 1 29538.55 26854.47 519.86 o -1 1 1 1063.72 870.78 43.00 o 1 1 1 2700.90 2640.46 46.05 o 2 1 1 29348.94 28498.91 357.80 o 3 1 1 4625.63 4779.26 102.81 o 4 1 1 9218.03 9599.83 245.50 o 5 1 1 1612.72 1589.44 123.24 o 6 1 1 161.94 240.79 63.48 o 7 1 1 348.78 467.81 90.20 o 8 1 1 3228.61 3611.49 141.16 o 9 1 1 18.47 30.45 55.89 o 10 1 1 11.77 112.84 89.01 o 11 1 1 815.66 570.58 169.92 o -11 2 1 789.68 590.16 123.34 o -10 2 1 118.29 99.66 107.60 o -9 2 1 455.78 493.25 110.40 o -8 2 1 12494.34 13970.96 418.07 o -7 2 1 6143.28 7159.09 240.09 o -6 2 1 9702.79 9945.68 192.54 o -5 2 1 3726.64 3653.91 185.31 o -4 2 1 15035.07 15281.43 411.04 o -3 2 1 1853.28 1823.95 56.16 o -2 2 1 55664.30 52071.25 511.62 o -1 2 1 200.07 205.97 22.65 o 0 2 1 5231.66 4853.53 70.02 o 1 2 1 1991.21 2155.63 38.94 o 2 2 1 1534.13 1691.66 85.81 o 3 2 1 250.90 332.97 47.90 o 4 2 1 11.10 60.60 44.76 o 5 2 1 136.69 144.54 58.59 o 6 2 1 6305.04 6759.07 245.11 o 7 2 1 2168.09 2387.04 185.69 o 8 2 1 10900.11 12391.45 329.85 o 9 2 1 46.27 91.97 52.14 o 10 2 1 381.24 341.66 112.86 o 11 2 1 71.87 49.88 91.07 o -11 3 1 229.18 160.70 69.27 o -10 3 1 3.39 -7.87 90.77 o -9 3 1 189.34 163.37 114.43 o -8 3 1 27.74 92.16 42.51 o -7 3 1 2040.26 2271.63 189.29 o -6 3 1 77.58 94.60 55.11 o -5 3 1 21.53 51.51 45.76 o -4 3 1 12988.23 13075.06 234.96 o -3 3 1 19.31 55.86 24.38 o -2 3 1 13174.19 13528.40 224.21 o -1 3 1 244.20 312.91 30.15 o 0 3 1 53990.22 50064.65 786.45 o 1 3 1 99.62 161.66 20.90 o 2 3 1 29763.57 29158.22 468.89 o 3 3 1 3897.52 3833.48 93.88 o 4 3 1 29686.43 29405.26 837.64 o 5 3 1 360.58 410.70 68.99 o 6 3 1 8153.82 8860.89 305.00 o 7 3 1 3713.17 4069.04 233.30 o 8 3 1 1330.12 1259.48 210.27 o 9 3 1 53.08 76.31 54.91 o 10 3 1 561.77 480.97 117.60 o -10 4 1 348.08 338.86 118.64 o -9 4 1 0.32 95.75 83.95 o -8 4 1 4021.59 4644.79 216.65 o -7 4 1 2898.53 2934.08 162.74 o -6 4 1 45.79 98.49 71.87 o -5 4 1 1037.24 1213.32 145.78 o -4 4 1 22540.25 21349.41 563.93 o -3 4 1 6120.97 6357.09 137.07 o -2 4 1 1275.41 1215.19 43.28 o -1 4 1 27571.88 26995.71 194.06 o 0 4 1 683.71 668.45 34.66 o 1 4 1 16726.40 17082.50 199.87 o 2 4 1 20206.06 20153.04 185.72 o 3 4 1 7590.27 7466.02 165.81 o 4 4 1 19160.07 18622.13 473.30 o 5 4 1 206.83 228.04 56.86 o 6 4 1 1480.18 1720.20 218.49 o 7 4 1 2167.34 2526.54 236.47 o 8 4 1 2053.17 2399.00 140.99 o 9 4 1 1394.33 1389.58 194.84 o 10 4 1 345.48 360.59 130.36 o -10 5 1 755.78 639.52 165.60 o -9 5 1 6.99 84.68 90.92 o -8 5 1 626.82 622.13 91.17 o -7 5 1 2851.12 2851.62 152.56 o -6 5 1 1241.24 1232.67 153.05 o -5 5 1 8871.27 8883.33 352.20 o -4 5 1 30.76 79.39 40.91 o -3 5 1 30141.81 28911.60 585.40 o -2 5 1 26133.24 25209.80 348.59 o -1 5 1 423.65 415.71 23.75 o 0 5 1 41403.25 39694.09 813.93 o 1 5 1 605.38 607.14 26.17 o 2 5 1 34682.34 34871.25 695.26 o 3 5 1 31785.24 30871.48 922.27 o 4 5 1 22.74 17.14 57.00 o 5 5 1 10061.34 9626.14 272.20 o 6 5 1 918.53 1115.45 139.21 o 7 5 1 6467.34 6783.84 301.58 o 8 5 1 3305.14 3240.89 203.48 o 9 5 1 8.43 115.92 51.02 o 10 5 1 1335.27 1333.44 304.61 o -10 6 1 2197.93 2250.83 300.09 o -9 6 1 145.13 208.08 104.62 o -8 6 1 310.89 279.10 68.27 o -7 6 1 483.72 403.64 101.94 o -6 6 1 17466.34 17315.56 769.88 o -5 6 1 3259.72 3205.73 106.71 o -4 6 1 51.31 83.38 48.89 o -3 6 1 3154.98 3109.51 96.32 o -2 6 1 16304.01 16469.91 277.70 o -1 6 1 17610.57 17185.15 225.42 o 0 6 1 8758.06 9041.59 290.54 o 1 6 1 15848.10 16108.91 189.85 o 2 6 1 8408.98 8437.83 163.21 o 3 6 1 2749.73 2633.91 68.42 o 4 6 1 4077.20 4170.09 131.92 o 5 6 1 251.34 248.29 56.95 o 6 6 1 15373.48 15316.84 616.07 o 7 6 1 4882.00 4866.93 406.60 o 8 6 1 95.32 147.06 69.42 o 9 6 1 653.84 638.70 128.28 o 10 6 1 1111.66 917.27 246.41 o -10 7 1 449.69 386.58 141.49 o -9 7 1 3738.77 3787.86 537.37 o -8 7 1 203.85 237.91 58.40 o -7 7 1 2075.25 2179.89 261.44 o -6 7 1 4098.86 4025.49 374.80 o -5 7 1 1804.14 1881.39 149.24 o -4 7 1 275.30 307.85 52.79 o -3 7 1 24.03 34.87 15.60 o -2 7 1 48736.86 48070.11 1159.11 o -1 7 1 745.29 734.86 112.34 o 0 7 1 6431.31 6761.49 172.52 o 1 7 1 2014.79 2201.79 61.59 o 2 7 1 30691.26 31035.87 287.90 o 3 7 1 4663.94 4849.66 130.64 o 4 7 1 5516.04 5461.59 178.57 o 5 7 1 3786.04 3495.49 163.06 o 6 7 1 9018.78 7878.12 429.48 o 7 7 1 1315.78 1333.05 149.63 o 8 7 1 1466.77 1476.04 217.33 o 9 7 1 3348.50 3224.93 265.34 o 10 7 1 719.33 484.84 120.98 o -10 8 1 6310.85 6033.00 312.71 o -9 8 1 393.18 333.32 94.92 o -8 8 1 740.09 711.11 148.04 o -7 8 1 4913.11 4752.52 311.58 o -6 8 1 13684.22 14642.14 1054.32 o -5 8 1 7577.14 7580.19 294.59 o -4 8 1 5695.79 5510.96 194.09 o -3 8 1 7725.92 7339.50 159.50 o -2 8 1 15.54 16.06 46.39 o -1 8 1 721.81 656.75 49.61 o 0 8 1 4233.59 4180.86 135.60 o 1 8 1 1269.09 1497.09 62.84 o 2 8 1 360.66 408.45 73.04 o 3 8 1 325.49 335.32 33.86 o 4 8 1 219.19 219.97 43.92 o 5 8 1 116.67 152.78 58.88 o 6 8 1 5857.08 5654.46 298.57 o 7 8 1 370.56 263.65 71.63 o 8 8 1 6.45 58.72 58.94 o 9 8 1 37.88 65.67 62.98 o -9 9 1 2987.10 2906.05 394.35 o -8 9 1 71.02 158.67 51.76 o -7 9 1 896.10 895.58 172.64 o -6 9 1 4822.15 4987.32 380.46 o -5 9 1 6249.63 6072.20 313.79 o -4 9 1 2213.35 1930.02 138.98 o -3 9 1 527.58 574.96 103.88 o -2 9 1 10654.09 11123.25 240.97 o -1 9 1 585.91 579.83 81.64 o 0 9 1 465.36 487.70 35.22 o 1 9 1 12024.37 11968.57 211.26 o 2 9 1 5705.02 5566.07 174.48 o 3 9 1 564.97 503.72 55.68 o 4 9 1 210.42 253.12 61.56 o 5 9 1 4671.25 4753.62 314.46 o 6 9 1 685.84 691.09 132.79 o 7 9 1 504.28 464.65 96.38 o 8 9 1 613.53 649.84 128.62 o 9 9 1 3021.73 3025.54 377.35 o -9 10 1 628.50 438.18 144.37 o -8 10 1 3812.53 4151.59 367.07 o -7 10 1 678.25 621.13 110.31 o -6 10 1 1144.30 1158.11 170.11 o -5 10 1 227.72 174.36 55.90 o -4 10 1 4672.46 4880.99 282.56 o -3 10 1 18360.67 18952.76 618.07 o -2 10 1 81.33 72.90 68.67 o -1 10 1 10284.27 10642.34 287.17 o 0 10 1 68.54 68.80 17.08 o 1 10 1 10822.45 11137.62 196.86 o 2 10 1 5453.12 5683.25 265.61 o 3 10 1 1546.73 1737.93 135.06 o 4 10 1 18433.09 18634.98 887.75 o 5 10 1 51.87 62.65 58.85 o 6 10 1 2396.16 2336.50 254.70 o 7 10 1 38.06 117.08 65.79 o 8 10 1 2129.11 2004.45 260.82 o 9 10 1 3702.61 4110.04 399.65 o -8 11 1 1151.64 1170.38 155.85 o -7 11 1 2034.44 1915.14 312.67 o -6 11 1 307.32 243.48 85.99 o -5 11 1 6469.15 5912.95 618.92 o -4 11 1 4994.70 5239.69 243.36 o -3 11 1 4196.15 4358.19 291.65 o -2 11 1 411.26 492.53 87.59 o -1 11 1 3329.27 3531.97 142.23 o 0 11 1 41712.60 42759.87 848.52 o 1 11 1 8620.85 8810.46 193.69 o 2 11 1 3265.50 3528.60 161.97 o 3 11 1 4858.39 4855.62 325.66 o 4 11 1 4517.08 4570.16 215.29 o 5 11 1 14529.09 14631.07 1033.90 o 6 11 1 5327.65 5222.59 575.42 o 7 11 1 2015.08 1830.77 251.79 o 8 11 1 1046.42 959.61 151.93 o -8 12 1 3227.36 3423.86 495.02 o -7 12 1 86.44 104.22 64.16 o -6 12 1 56.86 123.27 59.72 o -5 12 1 194.86 209.74 63.39 o -4 12 1 16585.40 16783.12 895.01 o -3 12 1 4764.56 4764.85 197.55 o -2 12 1 68.81 94.35 61.64 o -1 12 1 14112.32 13776.89 809.81 o 0 12 1 1.31 -0.14 107.48 o 1 12 1 8832.76 8498.86 662.43 o 2 12 1 5261.43 5640.86 139.43 o 3 12 1 3478.91 3696.73 144.23 o 4 12 1 10947.93 11433.16 534.29 o 5 12 1 72.42 125.98 45.80 o 6 12 1 1175.84 1307.04 215.73 o 7 12 1 1106.12 983.96 166.96 o 8 12 1 3811.69 3539.58 355.41 o -7 13 1 2878.00 2849.63 362.35 o -6 13 1 264.53 217.22 69.41 o -5 13 1 270.04 272.34 72.36 o -4 13 1 3861.99 3998.02 141.10 o -3 13 1 824.91 931.58 158.08 o -2 13 1 1462.28 1493.60 256.33 o -1 13 1 1007.14 1070.86 187.02 o 0 13 1 8593.45 8946.18 299.46 o 1 13 1 185.61 219.29 65.33 o 2 13 1 202.14 201.88 69.55 o 3 13 1 7303.20 7522.09 355.19 o 4 13 1 2869.85 2939.20 188.13 o 5 13 1 381.09 382.52 91.38 o 6 13 1 456.30 400.60 75.87 o 7 13 1 2259.84 2114.17 311.44 o -7 14 1 1.24 -0.19 73.42 o -6 14 1 474.76 438.12 77.37 o -5 14 1 6829.34 7080.30 513.19 o -4 14 1 14.21 77.82 86.85 o -3 14 1 194.54 155.52 70.15 o -2 14 1 764.24 833.31 166.01 o -1 14 1 847.36 906.66 166.95 o 0 14 1 1341.51 1299.66 248.88 o 1 14 1 92.39 135.77 65.09 o 2 14 1 403.44 416.53 114.52 o 3 14 1 79.14 174.62 68.49 o 4 14 1 12.64 73.98 53.65 o 5 14 1 214.77 204.41 81.77 o 6 14 1 678.06 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