#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:38:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181267 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234567.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_2234567_Fobs loop_ _publ_author_name 'Zhou, Qinqin' 'Zhu, Bo-Han' _publ_section_title ; (4-Aza-1-azoniabicyclo[2.2.2]octane-\kN^4^)trichloridocobalt(II) ; _journal_coeditor_code CV5276 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m675 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.964 _cell_angle_gamma 90.000 _cell_length_a 6.6873 _cell_length_b 12.4327 _cell_length_c 6.9298 _exptl_crystal_F_000 282.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file cv5276Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.86 _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' 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 -16 0 274.61 268.87 24.30 o 1 -16 0 82.24 79.82 9.98 o 1 -15 0 102.29 102.50 8.23 o 2 -15 0 57.16 50.77 7.37 o 0 -14 0 158.26 151.47 12.20 o 1 -14 0 163.53 173.89 10.54 o 2 -14 0 26.48 23.35 4.85 o 3 -14 0 66.78 72.96 7.56 o 1 -13 0 245.48 242.73 12.14 o 2 -13 0 33.11 38.69 4.28 o 3 -13 0 97.28 96.09 6.44 o 4 -13 0 137.66 160.95 18.76 o 0 -12 0 38.08 24.89 7.94 o 1 -12 0 158.94 153.61 14.72 o 2 -12 0 469.52 440.59 19.77 o 3 -12 0 76.91 74.96 4.40 o 4 -12 0 88.32 79.36 8.30 o 5 -12 0 31.87 30.41 8.68 o 1 -11 0 23.60 26.80 2.70 o 2 -11 0 23.51 22.52 2.13 o 3 -11 0 209.80 198.51 7.70 o 4 -11 0 357.95 354.22 13.25 o 5 -11 0 99.78 100.83 9.08 o 0 -10 0 277.63 290.03 14.49 o 1 -10 0 184.31 172.65 8.91 o 2 -10 0 784.94 806.94 20.04 o 3 -10 0 98.65 96.57 4.68 o 4 -10 0 38.64 40.57 4.36 o 5 -10 0 35.23 31.25 7.41 o 6 -10 0 26.57 27.14 5.16 o 1 -9 0 974.39 969.13 23.70 o 2 -9 0 402.16 410.77 14.48 o 3 -9 0 6.21 10.32 1.46 o 4 -9 0 265.04 271.38 14.27 o 5 -9 0 278.90 266.48 15.70 o 6 -9 0 21.69 35.41 4.66 o 0 -8 0 863.50 841.21 32.38 o 1 -8 0 1043.71 1053.72 24.24 o 2 -8 0 249.57 253.62 6.04 o 3 -8 0 84.72 93.56 10.40 o 4 -8 0 80.30 92.42 6.29 o 5 -8 0 22.67 26.29 5.96 o 6 -8 0 85.61 91.67 8.74 o 1 -7 0 2062.21 2062.74 37.22 o 2 -7 0 348.68 330.85 7.33 o 3 -7 0 105.04 108.26 4.11 o 4 -7 0 700.45 673.12 17.45 o 5 -7 0 357.34 350.46 18.29 o 6 -7 0 119.81 129.71 10.47 o 0 -6 0 1652.65 1715.16 53.63 o 1 -6 0 1656.43 1570.72 25.29 o 2 -6 0 2029.19 2012.37 38.02 o 3 -6 0 87.24 93.99 5.13 o 4 -6 0 212.84 216.84 6.51 o 5 -6 0 221.93 229.98 18.33 o 6 -6 0 99.75 100.80 8.47 o 7 -6 0 176.74 160.35 13.94 o 1 -5 0 511.77 534.13 7.96 o 2 -5 0 1577.97 1582.71 47.55 o 3 -5 0 1365.26 1341.04 27.63 o 4 -5 0 1328.65 1335.98 29.50 o 5 -5 0 628.95 640.88 27.21 o 6 -5 0 212.79 220.13 14.44 o 7 -5 0 31.88 34.31 6.21 o 0 -4 0 1560.89 1523.25 38.91 o 1 -4 0 3258.31 3121.66 41.51 o 2 -4 0 2564.93 2551.30 63.39 o 3 -4 0 432.83 435.34 8.91 o 4 -4 0 494.68 488.09 12.83 o 5 -4 0 408.42 419.10 20.26 o 6 -4 0 225.18 224.43 13.59 o 7 -4 0 117.59 117.95 10.06 o 1 -3 0 2384.74 2350.58 33.69 o 2 -3 0 890.37 849.55 13.21 o 3 -3 0 5201.01 5058.88 94.13 o 4 -3 0 1713.62 1665.98 33.79 o 5 -3 0 169.75 177.60 9.45 o 6 -3 0 99.92 94.22 7.95 o 7 -3 0 34.39 30.83 5.77 o 0 -2 0 1790.25 1951.88 25.53 o 1 -2 0 6865.85 5991.00 80.20 o 2 -2 0 1059.43 1083.40 15.42 o 3 -2 0 429.24 418.04 7.98 o 4 -2 0 166.99 174.50 4.38 o 5 -2 0 856.10 875.64 35.77 o 6 -2 0 546.58 543.99 25.83 o 7 -2 0 158.51 160.93 13.98 o 1 -1 0 1110.86 1203.39 21.60 o 2 -1 0 5464.16 5245.48 76.94 o 3 -1 0 2238.49 2174.37 39.27 o 4 -1 0 488.08 487.86 10.87 o 5 -1 0 502.23 506.45 21.00 o 6 -1 0 454.02 445.36 22.84 o 7 -1 0 21.68 22.49 5.06 o 1 0 0 798.20 840.03 7.66 o 2 0 0 239.73 265.06 8.85 o 3 0 0 45.77 49.96 2.41 o 4 0 0 492.94 534.49 18.48 o 5 0 0 436.18 414.72 11.35 o 6 0 0 496.33 497.95 25.23 o 7 0 0 399.98 389.66 23.40 o 1 1 0 1157.10 1163.89 18.52 o 2 1 0 5419.77 4981.15 115.55 o 3 1 0 2217.43 2209.47 44.67 o 4 1 0 499.25 536.90 13.26 o 5 1 0 501.41 495.65 14.45 o 6 1 0 458.28 475.53 24.73 o 7 1 0 17.06 26.73 5.14 o 0 2 0 1861.63 2077.39 95.74 o 1 2 0 6772.11 6088.42 140.65 o 2 2 0 996.17 964.82 17.59 o 3 2 0 448.43 425.18 12.79 o 4 2 0 162.47 171.55 5.25 o 5 2 0 888.53 896.59 25.75 o 6 2 0 557.14 539.68 25.31 o 7 2 0 121.58 111.00 9.65 o 1 3 0 2269.70 2300.91 61.60 o 2 3 0 833.18 789.60 15.45 o 3 3 0 5191.51 5034.24 115.01 o 4 3 0 1721.32 1613.03 99.46 o 5 3 0 121.64 140.07 8.73 o 6 3 0 92.00 95.95 7.06 o 7 3 0 35.91 36.25 6.56 o 0 4 0 1620.64 1633.32 37.73 o 1 4 0 3032.60 2968.46 86.93 o 2 4 0 2597.74 2627.65 54.42 o 3 4 0 427.40 434.92 10.90 o 4 4 0 497.71 497.64 14.13 o 5 4 0 426.74 434.48 14.09 o 6 4 0 209.39 201.68 8.96 o 7 4 0 97.26 94.98 8.26 o 1 5 0 457.48 454.54 15.75 o 2 5 0 1590.45 1643.71 44.14 o 3 5 0 1381.92 1332.07 33.40 o 4 5 0 1191.24 1201.48 34.65 o 5 5 0 589.16 598.42 20.03 o 6 5 0 245.38 236.38 10.46 o 7 5 0 36.00 34.23 9.44 o 0 6 0 1690.74 1670.24 49.41 o 1 6 0 1677.67 1651.63 52.31 o 2 6 0 1858.16 1897.32 56.42 o 3 6 0 89.40 100.40 4.18 o 4 6 0 212.54 213.76 8.21 o 5 6 0 195.44 193.60 8.40 o 6 6 0 100.61 104.89 6.39 o 7 6 0 171.70 147.39 19.31 o 1 7 0 2038.86 2034.69 72.54 o 2 7 0 342.23 335.10 11.63 o 3 7 0 74.08 85.41 7.39 o 4 7 0 640.17 644.49 23.80 o 5 7 0 339.40 322.11 12.96 o 6 7 0 136.49 131.28 7.79 o 0 8 0 807.11 807.43 29.38 o 1 8 0 987.68 1127.56 125.58 o 2 8 0 231.49 233.25 10.45 o 3 8 0 94.76 95.78 4.77 o 4 8 0 75.19 76.87 4.78 o 5 8 0 24.85 28.77 3.00 o 6 8 0 90.41 83.45 8.26 o 1 9 0 962.55 976.61 28.24 o 2 9 0 350.93 360.52 14.74 o 3 9 0 11.70 12.71 1.61 o 4 9 0 271.43 274.81 11.41 o 5 9 0 273.20 261.43 16.17 o 6 9 0 14.43 14.35 4.41 o 0 10 0 222.38 231.08 12.15 o 1 10 0 157.22 162.67 6.91 o 2 10 0 778.40 799.49 31.09 o 3 10 0 114.05 116.80 5.51 o 4 10 0 40.01 40.87 3.68 o 5 10 0 39.09 38.65 5.16 o 6 10 0 14.63 10.83 7.86 o 1 11 0 14.74 12.29 3.79 o 2 11 0 20.60 23.70 2.90 o 3 11 0 184.83 177.45 8.62 o 4 11 0 365.09 373.19 20.76 o 5 11 0 105.35 103.58 9.81 o 0 12 0 26.10 26.25 3.54 o 1 12 0 148.45 145.18 7.53 o 2 12 0 493.61 515.08 18.24 o 3 12 0 70.46 69.26 7.17 o 4 12 0 89.19 81.56 7.87 o 5 12 0 23.23 36.97 7.44 o 1 13 0 264.55 262.68 12.47 o 2 13 0 24.74 32.49 6.10 o 3 13 0 78.71 91.68 8.74 o 4 13 0 132.95 135.94 16.98 o 0 14 0 157.47 131.89 11.01 o 1 14 0 175.95 179.76 13.95 o 2 14 0 34.91 37.16 4.52 o 3 14 0 57.67 71.66 14.21 o 1 15 0 108.78 111.60 10.68 o 2 15 0 65.59 64.53 6.56 o -1 -16 1 179.03 181.26 16.99 o 0 -16 1 197.62 197.23 18.72 o -3 -15 1 13.33 15.55 3.86 o -2 -15 1 15.52 24.58 5.36 o -1 -15 1 71.57 66.82 9.72 o 0 -15 1 268.21 296.17 22.17 o 1 -15 1 395.94 383.07 39.34 o 2 -15 1 61.82 56.38 11.53 o -3 -14 1 81.48 71.18 6.47 o -2 -14 1 333.42 325.71 18.74 o -1 -14 1 263.25 254.36 15.28 o 0 -14 1 65.51 69.97 7.02 o 1 -14 1 1.43 3.71 1.59 o 2 -14 1 86.60 87.35 12.07 o -4 -13 1 128.68 130.17 9.14 o -3 -13 1 91.87 84.09 6.73 o -2 -13 1 41.80 43.35 5.19 o -1 -13 1 326.85 323.99 16.93 o 0 -13 1 264.00 275.83 12.52 o 1 -13 1 570.84 555.88 21.86 o 2 -13 1 263.70 275.82 13.95 o 3 -13 1 168.90 190.30 16.81 o 4 -13 1 53.21 42.51 8.48 o -5 -12 1 29.75 31.97 5.63 o -4 -12 1 147.60 136.49 15.61 o -3 -12 1 649.75 612.26 26.53 o -2 -12 1 608.74 619.17 26.88 o -1 -12 1 70.83 70.45 5.85 o 0 -12 1 9.30 12.74 3.41 o 1 -12 1 70.39 65.98 4.51 o 2 -12 1 29.30 27.35 2.18 o 3 -12 1 330.41 329.84 14.28 o 4 -12 1 379.38 415.58 32.17 o -6 -11 1 67.57 70.97 8.37 o -5 -11 1 337.87 369.40 22.73 o -4 -11 1 399.53 389.05 15.32 o -3 -11 1 31.58 28.26 3.30 o -2 -11 1 517.43 486.57 20.23 o -1 -11 1 45.41 50.20 4.23 o 0 -11 1 213.80 214.47 8.13 o 1 -11 1 655.75 648.19 17.81 o 2 -11 1 391.92 379.79 12.24 o 3 -11 1 149.84 147.68 6.49 o 4 -11 1 201.66 195.13 13.97 o 5 -11 1 24.76 32.69 6.90 o -6 -10 1 29.55 31.24 5.08 o -5 -10 1 198.58 199.66 8.87 o -4 -10 1 82.28 76.26 4.27 o -3 -10 1 502.38 501.37 19.38 o -2 -10 1 1478.52 1441.15 56.37 o -1 -10 1 417.53 414.71 11.06 o 0 -10 1 229.78 227.81 6.64 o 1 -10 1 192.41 187.07 6.07 o 2 -10 1 246.68 234.41 7.81 o 3 -10 1 342.62 346.54 16.03 o 4 -10 1 609.42 573.55 28.55 o 5 -10 1 132.88 142.00 16.44 o -6 -9 1 81.88 89.43 9.48 o -5 -9 1 332.20 322.62 12.14 o -4 -9 1 229.84 239.51 9.32 o -3 -9 1 175.48 186.88 7.80 o -2 -9 1 1.15 0.01 0.70 o -1 -9 1 199.12 198.80 6.07 o 0 -9 1 1249.24 1238.92 26.99 o 1 -9 1 1388.19 1395.67 27.05 o 2 -9 1 193.28 188.98 5.16 o 3 -9 1 356.34 311.86 18.99 o 4 -9 1 167.38 169.96 10.63 o 5 -9 1 19.87 21.86 3.90 o -7 -8 1 117.48 124.51 11.73 o -6 -8 1 194.79 188.13 17.99 o -5 -8 1 801.36 770.19 24.30 o -4 -8 1 107.74 108.08 5.99 o -3 -8 1 256.64 257.24 11.69 o -2 -8 1 988.48 1011.07 30.75 o -1 -8 1 952.94 971.25 20.15 o 0 -8 1 957.34 922.32 22.35 o 1 -8 1 120.28 120.70 3.03 o 2 -8 1 159.37 159.34 4.36 o 3 -8 1 256.87 263.40 7.81 o 4 -8 1 395.99 396.67 18.87 o 5 -8 1 99.40 103.06 9.73 o 6 -8 1 59.52 51.52 7.55 o -7 -7 1 99.06 99.59 9.86 o -6 -7 1 365.35 363.85 20.25 o -5 -7 1 611.35 609.48 26.92 o -4 -7 1 46.34 48.24 3.61 o -3 -7 1 227.10 222.52 6.57 o -2 -7 1 571.89 550.42 15.96 o -1 -7 1 12.46 15.36 1.50 o 0 -7 1 2070.63 2010.11 36.30 o 1 -7 1 2410.57 2321.61 38.51 o 2 -7 1 807.78 805.41 19.49 o 3 -7 1 92.40 94.26 3.49 o 4 -7 1 71.46 66.81 5.84 o 5 -7 1 44.88 45.06 4.89 o 6 -7 1 96.83 108.78 9.54 o -7 -6 1 5.75 5.29 2.93 o -6 -6 1 103.34 97.51 7.82 o -5 -6 1 325.84 326.43 14.92 o -4 -6 1 853.46 840.39 22.04 o -3 -6 1 392.22 387.59 13.14 o -2 -6 1 797.07 779.22 21.10 o -1 -6 1 1296.32 1267.01 27.85 o 0 -6 1 1800.69 1753.76 28.29 o 1 -6 1 32.79 34.55 1.10 o 2 -6 1 546.40 593.34 10.87 o 3 -6 1 699.56 711.77 15.58 o 4 -6 1 479.57 470.08 19.67 o 5 -6 1 229.45 239.27 15.81 o 6 -6 1 153.92 159.50 13.48 o -7 -5 1 178.06 173.08 15.68 o -6 -5 1 368.30 367.70 19.83 o -5 -5 1 165.25 164.05 5.41 o -4 -5 1 505.41 506.98 13.19 o -3 -5 1 1588.53 1633.05 35.29 o -2 -5 1 699.34 680.49 21.08 o -1 -5 1 2455.34 2448.37 42.98 o 0 -5 1 351.85 336.98 5.04 o 1 -5 1 1422.42 1504.84 30.40 o 2 -5 1 448.63 447.43 7.73 o 3 -5 1 566.23 564.48 11.32 o 4 -5 1 64.54 72.82 5.95 o 5 -5 1 25.65 27.02 3.80 o 6 -5 1 228.38 220.26 14.92 o -7 -4 1 87.70 79.33 8.22 o -6 -4 1 156.81 150.32 10.20 o -5 -4 1 232.89 226.91 7.11 o -4 -4 1 707.43 695.34 24.21 o -3 -4 1 3107.47 3013.77 63.34 o -2 -4 1 2793.66 2796.42 51.09 o -1 -4 1 999.65 1067.78 31.64 o 0 -4 1 1642.66 1681.94 21.32 o 1 -4 1 223.70 226.97 3.50 o 2 -4 1 138.25 130.97 2.45 o 3 -4 1 502.18 506.24 8.70 o 4 -4 1 566.69 563.60 23.26 o 5 -4 1 398.86 395.41 20.41 o 6 -4 1 86.02 87.51 8.98 o 7 -4 1 9.41 11.82 3.67 o -7 -3 1 231.68 236.59 14.92 o -6 -3 1 100.60 100.91 7.51 o -5 -3 1 112.51 118.77 5.47 o -4 -3 1 116.32 125.23 6.33 o -3 -3 1 429.94 450.98 9.32 o -2 -3 1 3032.12 3039.49 53.52 o -1 -3 1 6669.23 5966.67 120.83 o 0 -3 1 806.34 771.31 27.83 o 1 -3 1 969.74 1025.75 18.46 o 2 -3 1 2115.12 2172.39 26.93 o 3 -3 1 1158.99 1114.50 36.44 o 4 -3 1 76.23 85.69 5.62 o 5 -3 1 200.08 206.69 11.91 o 6 -3 1 32.70 35.67 4.68 o 7 -3 1 61.41 55.24 7.33 o -8 -2 1 53.36 58.55 7.65 o -7 -2 1 90.51 84.09 7.78 o -6 -2 1 350.85 349.79 11.52 o -5 -2 1 350.12 360.71 10.37 o -4 -2 1 1925.40 1910.57 56.68 o -3 -2 1 2435.23 2365.72 45.72 o -2 -2 1 21.97 26.90 0.95 o -1 -2 1 29.79 37.29 1.46 o 0 -2 1 138.94 145.51 3.38 o 1 -2 1 450.51 491.51 9.23 o 2 -2 1 1798.23 1858.75 17.45 o 3 -2 1 500.44 532.42 17.91 o 4 -2 1 220.34 223.34 11.57 o 5 -2 1 611.06 611.42 28.35 o 6 -2 1 21.77 21.62 4.34 o 7 -2 1 93.71 108.55 11.32 o -8 -1 1 22.92 32.07 4.67 o -7 -1 1 474.49 465.26 25.29 o -6 -1 1 845.66 802.72 23.54 o -5 -1 1 20.32 20.53 1.66 o -4 -1 1 590.92 597.06 18.18 o -3 -1 1 395.87 414.85 8.42 o -2 -1 1 709.45 732.38 11.51 o -1 -1 1 2789.94 2818.27 19.83 o 0 -1 1 5043.05 4482.06 41.89 o 1 -1 1 1740.75 1752.23 22.41 o 2 -1 1 270.32 267.62 8.23 o 3 -1 1 331.97 339.81 13.66 o 4 -1 1 188.16 198.62 9.97 o 5 -1 1 132.59 135.44 11.17 o 6 -1 1 6.91 10.34 2.85 o 7 -1 1 40.74 50.84 7.42 o -8 0 1 1.55 0.67 1.44 o -7 0 1 44.10 48.27 5.64 o -6 0 1 32.82 35.78 2.80 o -5 0 1 1197.47 1168.27 39.63 o -4 0 1 2482.79 2401.12 53.30 o -3 0 1 72.21 69.44 2.38 o -2 0 1 380.92 462.47 6.93 o -1 0 1 4010.18 3280.14 113.68 o 0 0 1 596.66 652.55 11.17 o 1 0 1 2841.17 2839.51 24.45 o 2 0 1 4888.45 4653.66 67.85 o 3 0 1 28.23 27.86 1.10 o 4 0 1 1.03 4.13 1.43 o 5 0 1 188.31 183.45 10.73 o 6 0 1 434.21 428.09 25.61 o 7 0 1 28.25 27.89 5.20 o -8 1 1 12.96 16.95 4.02 o -7 1 1 484.12 462.09 23.19 o -6 1 1 819.55 728.29 50.09 o -5 1 1 34.59 38.79 2.02 o -4 1 1 610.50 622.47 15.11 o -3 1 1 387.39 399.71 7.66 o -2 1 1 760.63 767.25 10.62 o -1 1 1 2634.69 2838.42 142.70 o 0 1 1 5370.47 4606.95 93.25 o 1 1 1 1577.78 1623.39 39.75 o 2 1 1 252.54 242.92 4.79 o 3 1 1 381.03 393.38 12.04 o 4 1 1 187.11 197.55 5.69 o 5 1 1 140.08 140.03 9.00 o 6 1 1 6.49 5.30 2.76 o 7 1 1 46.63 51.82 6.55 o -8 2 1 45.19 51.54 11.29 o -7 2 1 89.33 86.37 6.82 o -6 2 1 323.91 310.17 14.77 o -5 2 1 327.90 368.32 12.53 o -4 2 1 1950.09 1906.49 42.42 o -3 2 1 2504.78 2483.03 46.09 o -2 2 1 24.84 31.11 1.54 o 0 2 1 145.89 147.84 2.14 o 1 2 1 437.31 449.69 12.50 o 2 2 1 1810.30 1843.46 55.55 o 3 2 1 428.19 493.15 23.01 o 4 2 1 249.35 243.26 7.28 o 5 2 1 674.79 697.17 31.13 o 6 2 1 26.15 29.83 4.25 o 7 2 1 82.81 78.02 9.45 o -7 3 1 225.15 211.41 13.33 o -6 3 1 114.18 116.14 5.42 o -5 3 1 126.55 131.67 4.83 o -4 3 1 124.82 129.42 3.90 o -3 3 1 418.44 425.63 8.75 o -2 3 1 2975.46 3071.28 44.60 o -1 3 1 6807.79 6096.19 56.51 o 0 3 1 709.77 708.03 9.22 o 1 3 1 831.56 857.87 34.20 o 2 3 1 2197.10 2229.68 67.48 o 3 3 1 1212.59 1201.82 32.25 o 4 3 1 77.73 78.91 3.83 o 5 3 1 208.49 212.59 13.11 o 6 3 1 30.64 32.79 5.41 o 7 3 1 50.82 41.31 9.27 o -7 4 1 87.40 85.17 6.49 o -6 4 1 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