#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207345.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_2207345_Fobs loop_ _publ_author_name 'Mortensen, Louise K.' 'Bond, Andrew D.' 'McKenzie, Christine J.' _publ_section_title ; (1,8-Dinitro-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane)cobalt(III) tribromide ; _journal_coeditor_code SJ6138 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2402 _journal_page_last m2404 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.111 _cell_angle_gamma 90.000 _cell_length_a 15.9928 _cell_length_b 13.4357 _cell_length_c 10.7799 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.7487 _[local]_cod_data_source_file sj6138Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cm0438 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 491.42 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 9218.85 9602.60 227.35 o 6 0 0 16859.81 16236.84 296.59 o 8 0 0 2.41 32.44 19.62 o 10 0 0 112807.65 114351.19 2222.28 o 12 0 0 181.14 143.97 45.11 o 14 0 0 18339.40 16982.57 438.13 o 16 0 0 7174.56 7316.27 213.67 o 18 0 0 0.69 48.61 58.52 o 20 0 0 4925.92 5167.29 249.82 o 3 1 0 41945.08 43100.19 442.70 o 5 1 0 13419.22 14331.05 196.98 o 7 1 0 53573.95 49376.78 593.61 o 9 1 0 290.63 345.22 18.95 o 11 1 0 1073.51 1015.07 30.55 o 13 1 0 12302.45 12188.55 188.90 o 15 1 0 3228.52 3375.87 88.21 o 17 1 0 7084.06 7010.61 167.96 o 19 1 0 42.65 25.69 72.37 o 21 1 0 354.43 515.72 97.18 o 2 2 0 39298.98 38605.74 363.61 o 4 2 0 29305.66 27449.42 268.80 o 6 2 0 4852.85 4852.61 57.18 o 8 2 0 6163.63 5707.58 111.30 o 10 2 0 2120.43 2085.75 61.37 o 12 2 0 10934.45 10652.68 143.37 o 14 2 0 158.40 143.09 40.64 o 16 2 0 1326.61 1229.69 62.37 o 18 2 0 1833.68 1887.31 68.73 o 20 2 0 437.41 459.05 121.25 o 1 3 0 38.29 48.72 5.18 o 3 3 0 27455.66 26292.79 251.62 o 5 3 0 4208.05 3941.20 45.83 o 7 3 0 5367.90 5122.28 64.27 o 9 3 0 646.88 616.07 23.57 o 11 3 0 771.09 751.26 26.31 o 13 3 0 2832.88 2632.68 72.69 o 15 3 0 8.54 29.98 42.76 o 17 3 0 2214.69 2264.01 85.20 o 19 3 0 53.32 92.77 111.04 o 21 3 0 55.97 14.12 126.30 o 0 4 0 6027.07 5313.11 76.23 o 2 4 0 14112.03 13446.25 125.89 o 4 4 0 34112.07 32617.27 325.93 o 6 4 0 15463.54 14127.04 156.73 o 8 4 0 3560.10 3256.94 55.50 o 10 4 0 2279.78 2220.03 45.90 o 12 4 0 1222.92 1256.60 35.54 o 14 4 0 2113.48 1906.69 56.86 o 16 4 0 1781.01 1738.38 55.97 o 18 4 0 553.27 751.35 186.67 o 20 4 0 240.48 372.84 125.29 o 1 5 0 5435.75 4556.26 55.83 o 3 5 0 30438.30 29654.85 299.74 o 5 5 0 2446.04 2616.30 36.76 o 7 5 0 12351.34 11821.89 148.63 o 9 5 0 1281.28 1172.76 32.69 o 11 5 0 299.60 286.05 30.64 o 13 5 0 4999.99 5072.47 98.17 o 15 5 0 356.55 399.11 40.88 o 17 5 0 1105.93 1346.32 85.22 o 19 5 0 5.87 7.86 81.23 o 0 6 0 55173.77 53634.07 793.75 o 2 6 0 766.15 581.67 14.83 o 4 6 0 66594.56 64866.84 675.90 o 6 6 0 32664.54 31550.44 363.19 o 8 6 0 57.11 159.28 20.83 o 10 6 0 25017.51 24232.22 336.13 o 12 6 0 78.47 81.50 33.29 o 14 6 0 10709.13 10678.94 206.80 o 16 6 0 5671.06 5707.15 191.06 o 18 6 0 0.45 42.70 75.11 o 20 6 0 3404.82 3743.25 223.10 o 1 7 0 948.46 1179.87 23.65 o 3 7 0 30559.49 29361.05 337.88 o 5 7 0 3740.98 3802.22 55.33 o 7 7 0 16303.15 15829.29 208.88 o 9 7 0 1351.75 1402.13 45.03 o 11 7 0 80.21 150.27 46.15 o 13 7 0 4007.80 4178.42 115.52 o 15 7 0 2252.65 2112.51 82.18 o 17 7 0 4843.00 4815.35 212.01 o 19 7 0 652.33 623.16 131.84 o 0 8 0 16259.74 15611.12 260.22 o 2 8 0 16844.76 16571.80 195.05 o 4 8 0 6227.61 6143.70 82.42 o 6 8 0 4325.71 4542.86 65.86 o 8 8 0 3055.10 2901.14 51.01 o 10 8 0 15589.37 15590.37 260.51 o 12 8 0 6263.20 5903.48 128.69 o 14 8 0 157.41 183.43 53.72 o 16 8 0 365.16 382.19 79.92 o 18 8 0 1185.14 1287.31 99.91 o 1 9 0 10309.96 9805.71 126.58 o 3 9 0 31591.60 29276.76 356.96 o 5 9 0 4407.14 4532.11 66.89 o 7 9 0 30494.47 29679.66 381.80 o 9 9 0 1238.73 1324.38 39.22 o 11 9 0 2405.39 2388.34 65.40 o 13 9 0 10704.04 10441.44 233.42 o 15 9 0 142.02 99.59 60.19 o 17 9 0 5777.00 6117.16 273.52 o 0 10 0 77809.15 75637.13 1358.12 o 2 10 0 5275.95 5037.09 96.50 o 4 10 0 7074.90 6932.01 101.58 o 6 10 0 4407.08 4320.85 70.34 o 8 10 0 1545.33 1717.99 44.61 o 10 10 0 13825.02 13488.46 254.57 o 12 10 0 71.78 68.04 53.06 o 14 10 0 6195.65 6170.19 194.61 o 16 10 0 1140.46 1312.24 178.35 o 1 11 0 2338.78 2193.65 48.88 o 3 11 0 29.80 53.58 26.08 o 5 11 0 508.14 481.65 32.64 o 7 11 0 238.58 201.87 34.77 o 9 11 0 864.19 847.13 80.74 o 11 11 0 32.05 8.29 53.13 o 13 11 0 5.10 -59.47 59.47 o 15 11 0 618.48 736.95 88.46 o 0 12 0 7861.73 7319.87 175.99 o 2 12 0 877.91 945.75 44.69 o 4 12 0 52.52 36.83 33.69 o 6 12 0 161.91 238.54 40.58 o 8 12 0 343.46 367.52 48.02 o 10 12 0 1755.10 1823.21 72.55 o 12 12 0 364.12 251.65 74.59 o 14 12 0 285.28 198.73 83.55 o 1 13 0 55.67 120.42 35.72 o 3 13 0 588.75 604.37 42.28 o 5 13 0 2789.67 2885.45 79.29 o 7 13 0 282.70 334.75 47.85 o 9 13 0 400.06 422.51 70.37 o 11 13 0 169.51 181.30 76.63 o 13 13 0 328.70 288.16 86.96 o 0 14 0 3816.23 3746.25 122.19 o 2 14 0 3411.50 3467.88 105.72 o 4 14 0 215.96 159.73 55.12 o 6 14 0 569.77 558.59 52.26 o 8 14 0 1170.62 1174.21 85.45 o 10 14 0 2304.08 2485.32 114.23 o 12 14 0 1013.48 858.10 97.02 o 1 15 0 2038.32 2196.17 100.13 o 3 15 0 15487.00 16255.19 307.46 o 5 15 0 239.86 275.70 65.89 o 7 15 0 12813.89 12964.40 338.14 o 9 15 0 779.85 944.43 91.35 o 11 15 0 667.43 709.11 94.35 o 0 16 0 8826.64 9085.74 355.70 o 2 16 0 85.47 217.55 75.49 o 4 16 0 6949.87 7468.38 219.96 o 6 16 0 2469.60 2739.68 122.91 o 8 16 0 70.06 5.76 84.55 o 1 17 0 180.89 230.83 84.08 o 3 17 0 1868.69 1799.56 124.15 o 5 17 0 446.87 405.22 94.00 o -21 1 1 1353.45 1855.11 159.07 o -19 1 1 424.03 374.67 72.38 o -17 1 1 157.56 223.46 47.47 o -15 1 1 3445.04 3530.59 106.14 o -13 1 1 70.36 66.68 22.94 o -11 1 1 2925.93 2956.76 59.24 o -9 1 1 478.13 466.87 24.33 o -7 1 1 6321.81 5901.16 115.82 o -5 1 1 6670.11 6334.73 70.19 o -3 1 1 6970.92 6927.27 73.07 o 3 1 1 19760.67 20012.20 232.31 o 5 1 1 211.62 233.23 8.48 o 7 1 1 10465.93 11062.98 136.59 o 9 1 1 469.25 402.97 18.06 o 11 1 1 87.19 126.88 21.11 o 13 1 1 6114.38 6223.41 127.43 o 15 1 1 1431.70 1407.00 48.51 o 17 1 1 29.45 -3.79 47.96 o 19 1 1 1521.09 1674.39 70.10 o 21 1 1 818.30 831.54 102.55 o -20 2 1 392.31 487.03 121.00 o -18 2 1 810.50 757.58 71.60 o -16 2 1 8894.22 9288.10 183.50 o -14 2 1 6.47 -2.68 51.59 o -12 2 1 612.10 659.55 28.42 o -10 2 1 8128.90 7684.16 121.66 o -8 2 1 3335.93 3448.44 58.95 o -6 2 1 75603.34 74487.28 800.84 o -4 2 1 1937.36 1560.93 21.44 o -2 2 1 3354.56 3457.35 35.07 o 0 2 1 14085.09 14831.53 131.95 o 2 2 1 41.61 193.46 5.82 o 4 2 1 114126.83 116365.47 1085.82 o 6 2 1 1975.81 2351.15 32.20 o 8 2 1 4849.20 4361.60 77.38 o 10 2 1 9480.54 9070.00 196.40 o 12 2 1 2953.11 2852.15 55.33 o 14 2 1 9207.78 9229.74 158.44 o 16 2 1 211.63 188.90 39.80 o 18 2 1 1377.25 1384.38 72.09 o 20 2 1 228.75 193.02 72.55 o -21 3 1 251.08 412.92 133.35 o -19 3 1 7643.76 8677.03 539.85 o -17 3 1 3728.13 4064.69 141.46 o -15 3 1 147.54 209.02 38.16 o -13 3 1 33653.08 32859.87 860.91 o -11 3 1 672.19 897.80 32.12 o -9 3 1 45260.90 42214.59 844.82 o -7 3 1 26139.78 24578.71 311.05 o -5 3 1 15544.49 13668.76 152.07 o -3 3 1 200876.97 191692.88 2059.02 o -1 3 1 22874.87 23744.26 213.27 o 1 3 1 82770.03 83545.48 785.86 o 3 3 1 29340.83 27507.86 243.08 o 5 3 1 1317.89 1052.64 18.58 o 7 3 1 68799.92 65727.30 708.15 o 9 3 1 3865.74 4426.60 66.35 o 11 3 1 35999.82 35584.10 477.37 o 13 3 1 3545.29 3620.99 67.46 o 15 3 1 1085.13 1060.62 61.48 o 17 3 1 12602.32 13342.18 277.11 o 19 3 1 350.66 282.42 65.80 o -20 4 1 1767.53 1871.50 155.54 o -18 4 1 2631.45 2526.71 118.77 o -16 4 1 3765.28 3879.76 109.85 o -14 4 1 540.28 614.28 42.65 o -12 4 1 903.90 968.75 33.55 o -10 4 1 22274.67 21733.24 358.06 o -8 4 1 5010.99 4937.33 83.65 o -6 4 1 29477.38 28199.41 341.90 o -4 4 1 5473.08 5863.49 60.00 o -2 4 1 35056.54 34116.78 305.24 o 0 4 1 95794.63 92675.31 908.28 o 2 4 1 4777.23 5267.87 53.65 o 4 4 1 54453.52 53385.88 532.45 o 6 4 1 3310.21 3403.62 54.30 o 8 4 1 17173.91 16788.16 225.22 o 10 4 1 10309.79 10176.00 145.15 o 12 4 1 1555.23 1596.17 45.20 o 14 4 1 17576.55 17616.29 353.61 o 16 4 1 3892.26 3784.33 97.92 o 18 4 1 947.07 791.01 66.50 o 20 4 1 274.17 336.76 90.41 o -19 5 1 83.04 -6.55 110.92 o -17 5 1 68.89 -14.54 86.16 o -15 5 1 1194.10 1199.95 55.98 o -13 5 1 8268.16 7994.28 158.99 o -11 5 1 6470.19 6131.60 114.41 o -9 5 1 6753.52 6837.99 101.16 o -7 5 1 91.44 109.73 15.65 o -5 5 1 28860.65 28432.18 311.19 o -3 5 1 3388.22 3384.97 40.68 o -1 5 1 9165.40 9501.46 94.01 o 1 5 1 41378.59 40306.72 388.16 o 3 5 1 3375.36 3299.43 40.70 o 5 5 1 5444.06 5558.50 64.60 o 7 5 1 16919.64 16853.48 216.29 o 9 5 1 15589.73 14954.76 206.84 o 11 5 1 7165.92 7168.34 108.61 o 13 5 1 646.33 609.85 35.67 o 15 5 1 248.71 193.91 44.37 o 17 5 1 1688.95 1631.77 75.60 o 19 5 1 2080.87 1972.84 158.56 o -20 6 1 2123.55 2316.94 180.24 o -18 6 1 280.19 230.97 86.02 o -16 6 1 2874.90 3136.84 124.77 o -14 6 1 2.22 -41.41 41.41 o -12 6 1 1253.48 1417.08 51.97 o -10 6 1 9881.45 9495.01 150.98 o -8 6 1 485.70 503.38 21.54 o -6 6 1 51334.88 50073.02 544.74 o -4 6 1 1419.21 1283.71 25.10 o -2 6 1 10522.39 9920.24 118.42 o 0 6 1 27122.55 25873.95 284.43 o 2 6 1 1272.42 1399.77 25.30 o 4 6 1 59815.22 58144.43 633.80 o 6 6 1 1162.26 1028.89 28.17 o 8 6 1 7248.03 6803.89 111.03 o 10 6 1 6306.33 6078.27 94.49 o 12 6 1 349.69 314.15 30.23 o 14 6 1 7815.87 7853.91 209.07 o 16 6 1 606.40 542.88 59.32 o 18 6 1 619.08 507.22 80.48 o 20 6 1 219.05 108.65 135.12 o -19 7 1 1494.55 1569.50 149.24 o -17 7 1 2012.04 2075.07 115.90 o -15 7 1 396.22 460.45 51.69 o -13 7 1 8414.09 8187.39 164.93 o -11 7 1 1597.28 1641.68 45.81 o -9 7 1 4607.89 4242.64 68.43 o -7 7 1 4409.25 4150.99 58.64 o -5 7 1 3571.39 3399.34 51.69 o -3 7 1 27643.18 25553.58 310.39 o -1 7 1 1059.03 844.92 18.37 o 1 7 1 17029.00 15380.29 172.67 o 3 7 1 7911.69 6956.61 86.61 o 5 7 1 592.33 509.38 22.19 o 7 7 1 3546.49 3000.02 109.26 o 9 7 1 30.77 67.61 34.69 o 11 7 1 9043.36 8643.30 141.98 o 13 7 1 1610.35 1578.72 60.74 o 15 7 1 1964.80 2217.96 93.01 o 17 7 1 2444.44 2385.34 109.36 o 19 7 1 60.99 121.98 91.95 o -18 8 1 108.64 83.44 116.97 o -16 8 1 176.65 173.42 61.10 o -14 8 1 9.98 41.91 47.40 o -12 8 1 2758.61 2652.25 87.55 o -10 8 1 873.10 878.86 37.32 o -8 8 1 88.06 88.08 21.81 o -6 8 1 970.72 896.99 27.37 o -4 8 1 1187.66 1310.56 32.66 o -2 8 1 759.23 685.94 19.01 o 0 8 1 3098.68 2972.91 55.69 o 2 8 1 213.50 237.68 18.06 o 4 8 1 363.17 355.38 17.54 o 6 8 1 22.61 20.54 21.77 o 8 8 1 159.06 162.80 26.63 o 10 8 1 465.47 428.84 35.00 o 12 8 1 88.56 125.86 39.50 o 14 8 1 830.90 1031.99 71.53 o 16 8 1 25.03 132.56 72.29 o 18 8 1 8.31 -78.28 92.01 o -17 9 1 154.53 170.66 113.44 o -15 9 1 272.49 323.17 62.61 o -13 9 1 6849.71 6954.66 149.97 o -11 9 1 59.80 10.78 36.71 o -9 9 1 7740.93 8085.89 123.85 o -7 9 1 2970.08 2981.27 63.64 o -5 9 1 647.41 611.03 28.25 o -3 9 1 15779.12 14706.68 194.69 o -1 9 1 3652.08 3275.20 54.09 o 1 9 1 39839.51 38194.61 532.71 o 3 9 1 7727.78 6937.53 93.91 o 5 9 1 54.03 81.76 19.89 o 7 9 1 5563.94 5531.40 84.01 o 9 9 1 122.78 130.62 31.77 o 11 9 1 9062.19 9383.15 187.24 o 13 9 1 2963.26 3104.57 107.16 o 15 9 1 446.41 556.38 114.57 o 17 9 1 2540.05 3041.22 129.10 o -16 10 1 1851.88 2012.95 97.51 o -14 10 1 709.14 666.58 68.26 o -12 10 1 104.71 58.28 46.01 o -10 10 1 1096.71 1088.86 71.50 o -8 10 1 2298.04 2419.93 60.87 o -6 10 1 11783.53 11441.69 179.73 o -4 10 1 390.75 381.91 28.63 o -2 10 1 359.31 484.62 25.06 o 0 10 1 349.65 410.85 26.21 o 2 10 1 8772.98 8741.21 127.77 o 4 10 1 10988.18 10851.16 149.20 o 6 10 1 334.34 373.01 24.86 o 8 10 1 2762.11 2766.36 67.27 o 10 10 1 968.85 1058.45 54.44 o 12 10 1 2974.22 3199.72 137.02 o 14 10 1 2792.38 2968.55 122.89 o 16 10 1 773.05 751.60 88.23 o -15 11 1 811.18 763.98 88.83 o -13 11 1 3234.78 3467.00 114.33 o -11 11 1 3189.14 3087.58 102.72 o -9 11 1 2974.54 2838.38 98.86 o -7 11 1 24.28 124.00 35.87 o -5 11 1 575.19 545.15 33.38 o -3 11 1 19376.13 18480.14 260.36 o -1 11 1 10185.38 9637.37 134.85 o 1 11 1 3805.19 3918.51 71.61 o 3 11 1 61.48 137.71 27.42 o 5 11 1 2.45 86.64 30.35 o 7 11 1 15027.89 14778.66 250.09 o 9 11 1 3490.05 3423.79 88.97 o 11 11 1 2443.84 2480.89 152.43 o 13 11 1 754.29 803.58 149.49 o 15 11 1 497.65 525.32 85.74 o -14 12 1 322.96 302.81 82.94 o -12 12 1 2005.14 2261.04 91.14 o -10 12 1 9858.66 10077.22 202.41 o -8 12 1 281.74 210.92 46.78 o -6 12 1 25341.79 25454.91 381.33 o -4 12 1 560.98 680.32 58.23 o -2 12 1 5969.64 5787.80 97.20 o 0 12 1 17182.05 17199.64 244.86 o 2 12 1 146.24 152.82 31.39 o 4 12 1 31766.68 30682.53 455.77 o 6 12 1 618.83 561.02 57.09 o 8 12 1 3714.79 3660.78 89.99 o 10 12 1 7732.77 7856.02 187.23 o 12 12 1 81.64 33.67 69.94 o 14 12 1 6405.18 6622.59 289.90 o -13 13 1 4556.00 4582.77 165.89 o -11 13 1 4.59 13.26 61.04 o -9 13 1 6764.88 6898.48 151.89 o -7 13 1 6625.08 6781.21 134.41 o -5 13 1 1974.82 2064.33 88.86 o -3 13 1 20990.76 20891.44 365.96 o -1 13 1 3.72 -35.19 35.19 o 1 13 1 14432.82 14579.48 228.63 o 3 13 1 3624.68 3630.33 81.23 o 5 13 1 1890.88 1998.45 59.20 o 7 13 1 12511.12 12725.05 245.12 o 9 13 1 45.34 48.88 58.47 o 11 13 1 8373.67 8266.33 414.94 o 13 13 1 495.15 540.78 89.10 o -12 14 1 20.71 -72.35 83.09 o -10 14 1 1122.37 1228.24 115.71 o -8 14 1 1067.35 1084.63 101.34 o -6 14 1 368.06 435.57 51.79 o -4 14 1 1021.23 1039.62 55.62 o -2 14 1 778.35 831.17 51.81 o 0 14 1 4235.39 4339.49 100.05 o 2 14 1 643.01 702.78 49.91 o 4 14 1 1789.33 1809.80 65.02 o 6 14 1 259.90 206.48 56.62 o 8 14 1 499.12 551.47 72.41 o 10 14 1 36.28 -11.68 77.15 o 12 14 1 126.62 88.17 117.35 o -11 15 1 24.08 54.97 90.89 o -9 15 1 2.53 38.54 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