#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212741.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_2212741_Fobs loop_ _publ_author_name 'Wang, Yan' 'Liu, Gang' 'Xie, Ling' 'Wang, Ji-De' _publ_section_title ; 3,4:12,13-Dibenzo-5,8,11-trioxo-1,15,18-triazonia-3,12-cycloeicosadiene tribromide ; _journal_coeditor_code XU2206 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1383 _journal_page_last o1384 _journal_volume 63 _journal_year 2007 _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 90.698 _cell_angle_gamma 90.000 _cell_length_a 10.0513 _cell_length_b 19.6969 _cell_length_c 12.7502 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file xu2206Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 421.73 _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 10723.50 10486.81 266.25 o 3 0 0 1158.85 770.60 12.07 o 4 0 0 3877.42 4041.12 66.70 o 5 0 0 95.05 65.40 6.22 o 6 0 0 648.37 706.29 32.76 o 7 0 0 14303.40 15038.16 456.76 o 8 0 0 2006.53 1958.30 64.01 o 9 0 0 10029.26 10411.67 296.75 o 10 0 0 1413.90 1242.45 42.88 o 11 0 0 461.29 480.37 22.35 o 12 0 0 234.37 291.48 133.21 o 13 0 0 1124.20 1482.22 206.01 o 2 1 0 29552.87 27930.75 653.62 o 3 1 0 519.15 461.66 8.91 o 4 1 0 17882.85 16328.05 327.90 o 5 1 0 11665.42 11097.30 181.06 o 6 1 0 4425.35 4214.93 78.74 o 7 1 0 10552.49 10733.97 213.37 o 8 1 0 2606.36 2668.73 48.82 o 9 1 0 703.60 661.28 22.25 o 10 1 0 361.64 379.12 14.44 o 11 1 0 1056.78 984.62 29.15 o 12 1 0 0.34 -4.91 16.46 o 13 1 0 867.88 1164.34 156.02 o 2 2 0 1084.48 1259.76 28.65 o 3 2 0 1223.89 1430.66 27.25 o 4 2 0 198.90 228.38 6.81 o 5 2 0 1167.32 1158.58 29.67 o 6 2 0 36.50 61.82 5.03 o 7 2 0 2546.11 2438.01 37.58 o 8 2 0 609.34 561.90 17.68 o 9 2 0 6583.83 6556.32 123.05 o 10 2 0 9.17 29.36 6.65 o 11 2 0 330.75 327.32 22.73 o 12 2 0 67.86 58.12 12.52 o 13 2 0 86.22 77.28 29.47 o 1 3 0 2995.01 2714.12 50.63 o 2 3 0 939.08 786.49 17.83 o 3 3 0 1027.82 1157.12 25.88 o 4 3 0 11492.56 11307.02 227.14 o 5 3 0 3959.22 4852.43 84.11 o 6 3 0 11.03 8.72 4.20 o 7 3 0 1.69 2.97 3.92 o 8 3 0 18.11 19.32 4.51 o 9 3 0 396.28 384.11 15.53 o 10 3 0 24.60 17.13 5.97 o 11 3 0 107.66 103.47 15.35 o 12 3 0 67.95 78.28 17.80 o 0 4 0 1555.15 989.17 13.31 o 1 4 0 732.26 657.21 9.00 o 2 4 0 516.21 483.43 11.09 o 3 4 0 376.78 351.08 5.60 o 4 4 0 844.81 776.86 10.08 o 5 4 0 2119.12 2017.29 40.41 o 6 4 0 7815.15 7607.97 125.45 o 7 4 0 8542.56 8863.07 156.12 o 8 4 0 633.73 599.19 19.07 o 9 4 0 585.42 673.26 16.52 o 10 4 0 849.31 844.44 39.77 o 11 4 0 76.17 82.65 13.01 o 12 4 0 27.72 35.50 12.07 o 1 5 0 4886.02 5210.52 61.98 o 2 5 0 41317.73 37927.27 1053.43 o 3 5 0 20.99 29.96 2.69 o 4 5 0 4.81 26.34 5.16 o 5 5 0 18665.05 17633.04 350.76 o 6 5 0 4062.03 4038.00 61.23 o 7 5 0 3879.15 3838.91 73.61 o 8 5 0 16031.12 16430.80 417.88 o 9 5 0 3065.15 2838.95 70.92 o 10 5 0 365.58 341.17 19.92 o 11 5 0 930.77 842.88 35.14 o 12 5 0 0.09 -9.94 12.32 o 0 6 0 126429.82 129361.34 10023.04 o 1 6 0 5788.89 5327.19 71.95 o 2 6 0 21801.58 20567.30 441.39 o 3 6 0 1831.40 2069.50 38.55 o 4 6 0 267.96 358.91 8.52 o 5 6 0 727.24 668.09 9.78 o 6 6 0 530.48 426.74 12.32 o 7 6 0 9192.60 9277.81 151.08 o 8 6 0 3085.75 3006.72 100.99 o 9 6 0 6232.90 6489.71 262.66 o 10 6 0 647.01 629.16 31.42 o 11 6 0 308.21 343.17 23.40 o 12 6 0 278.92 283.82 27.83 o 1 7 0 969.77 954.90 13.99 o 2 7 0 14767.32 14004.66 252.21 o 3 7 0 4538.62 4774.48 87.18 o 4 7 0 18362.81 18061.08 373.46 o 5 7 0 10844.64 10461.64 180.59 o 6 7 0 4855.99 4608.21 93.90 o 7 7 0 5231.41 5114.99 116.56 o 8 7 0 1319.19 1392.74 58.27 o 9 7 0 47.45 42.67 12.93 o 10 7 0 39.00 37.85 14.21 o 11 7 0 2828.15 2894.14 126.30 o 12 7 0 5.82 -9.63 11.71 o 0 8 0 11332.45 11396.98 281.94 o 1 8 0 2404.72 2058.05 31.38 o 2 8 0 8396.00 7390.85 111.38 o 3 8 0 406.79 257.91 8.05 o 4 8 0 1447.32 1513.60 24.19 o 5 8 0 232.65 285.30 8.76 o 6 8 0 4245.26 4213.48 86.30 o 7 8 0 9600.04 9298.20 222.25 o 8 8 0 804.62 769.47 33.16 o 9 8 0 2422.85 2513.76 97.44 o 10 8 0 11.21 13.04 13.47 o 11 8 0 1940.13 2106.37 81.16 o 12 8 0 26.19 17.38 13.01 o 1 9 0 5400.20 5337.28 84.44 o 2 9 0 4367.72 4467.94 69.91 o 3 9 0 6253.52 6318.95 97.45 o 4 9 0 11528.88 11232.83 219.26 o 5 9 0 3222.23 3433.66 54.12 o 6 9 0 1985.64 1891.33 31.22 o 7 9 0 2067.53 1941.95 65.83 o 8 9 0 2632.92 2625.93 65.46 o 9 9 0 806.26 840.35 36.20 o 10 9 0 69.11 47.66 14.77 o 11 9 0 506.56 531.89 35.84 o 12 9 0 3.82 12.33 13.59 o 0 10 0 4366.18 4246.94 104.59 o 1 10 0 15825.10 15767.86 345.20 o 2 10 0 5103.28 4790.78 72.11 o 3 10 0 7662.11 7900.82 148.54 o 4 10 0 719.12 684.88 14.90 o 5 10 0 485.23 467.63 12.94 o 6 10 0 10524.91 10317.79 204.29 o 7 10 0 1736.39 1696.30 50.02 o 8 10 0 3.10 15.16 9.58 o 9 10 0 268.68 248.51 17.91 o 10 10 0 819.58 814.52 42.23 o 11 10 0 742.66 850.94 72.99 o 12 10 0 0.81 -6.50 13.48 o 1 11 0 20481.37 22071.06 561.29 o 2 11 0 991.17 704.25 17.82 o 3 11 0 1370.44 1351.92 25.06 o 4 11 0 653.19 717.32 16.58 o 5 11 0 720.93 687.37 17.63 o 6 11 0 464.02 439.17 12.09 o 7 11 0 2929.66 2958.81 77.28 o 8 11 0 4275.14 4148.90 123.88 o 9 11 0 1637.82 1646.51 73.86 o 10 11 0 478.27 519.91 32.73 o 11 11 0 26.91 35.87 14.82 o 0 12 0 14400.22 13642.07 413.32 o 1 12 0 535.72 557.91 18.39 o 2 12 0 3566.80 3535.74 69.79 o 3 12 0 3448.81 3481.50 64.13 o 4 12 0 980.36 1071.75 23.20 o 5 12 0 520.62 483.51 12.31 o 6 12 0 19.84 24.20 5.54 o 7 12 0 2457.18 2496.28 47.85 o 8 12 0 305.20 274.89 18.17 o 9 12 0 2164.85 1982.35 134.47 o 10 12 0 543.51 506.78 51.35 o 11 12 0 394.78 378.04 54.64 o 1 13 0 1176.96 1110.77 26.55 o 2 13 0 3858.37 3742.11 70.08 o 3 13 0 4795.33 4943.22 108.85 o 4 13 0 8207.23 8333.88 158.75 o 5 13 0 3155.20 3128.67 60.24 o 6 13 0 938.41 899.52 20.82 o 7 13 0 6.57 8.45 3.52 o 8 13 0 896.17 742.50 35.09 o 9 13 0 1.33 -2.70 9.94 o 10 13 0 669.47 612.50 34.37 o 11 13 0 1117.24 1156.56 96.35 o 0 14 0 1318.11 1192.52 44.96 o 1 14 0 670.24 631.07 19.89 o 2 14 0 10476.11 10456.77 225.22 o 3 14 0 11.65 21.30 5.87 o 4 14 0 2350.39 2441.27 45.29 o 5 14 0 2684.85 2468.95 53.23 o 6 14 0 2455.27 2206.29 64.83 o 7 14 0 261.31 185.83 8.17 o 8 14 0 288.81 283.82 23.72 o 9 14 0 1352.71 1395.79 64.72 o 10 14 0 1383.65 1323.49 120.15 o 1 15 0 2525.35 2562.54 68.85 o 2 15 0 87.02 113.92 12.34 o 3 15 0 4540.60 4405.74 105.25 o 4 15 0 15564.72 15343.76 377.15 o 5 15 0 210.48 234.99 11.91 o 6 15 0 69.52 88.15 7.24 o 7 15 0 372.96 355.39 18.24 o 8 15 0 1352.55 1284.01 60.73 o 9 15 0 1666.49 1587.88 89.84 o 10 15 0 123.08 122.42 38.35 o 0 16 0 2063.55 1961.82 71.62 o 1 16 0 11003.26 11573.64 278.34 o 2 16 0 2606.79 2521.23 75.59 o 3 16 0 3316.20 3384.74 97.54 o 4 16 0 2.41 10.59 8.33 o 5 16 0 34.51 26.42 8.19 o 6 16 0 5893.77 5457.96 213.12 o 7 16 0 239.85 273.67 14.81 o 8 16 0 411.89 405.04 21.73 o 9 16 0 57.04 67.97 39.13 o 10 16 0 665.75 600.82 67.79 o 1 17 0 8136.57 8736.92 211.02 o 2 17 0 1915.17 1867.42 50.04 o 3 17 0 7.03 23.19 7.53 o 4 17 0 308.96 306.96 18.84 o 5 17 0 175.22 172.53 14.96 o 6 17 0 33.30 40.26 10.12 o 7 17 0 336.89 286.99 24.69 o 8 17 0 1837.06 1829.07 139.27 o 9 17 0 349.55 393.51 64.05 o 0 18 0 447.81 477.37 42.37 o 1 18 0 415.82 424.21 25.82 o 2 18 0 968.93 1009.44 38.58 o 3 18 0 2580.24 2648.23 103.66 o 4 18 0 1069.67 1126.65 39.97 o 5 18 0 3524.91 3538.71 132.23 o 6 18 0 383.94 378.21 19.87 o 7 18 0 254.20 223.32 27.28 o 8 18 0 75.75 89.40 36.65 o 9 18 0 50.35 58.73 36.14 o 1 19 0 320.42 366.71 21.50 o 2 19 0 1148.83 1143.92 39.34 o 3 19 0 6670.04 6928.80 244.55 o 4 19 0 1535.21 1648.48 60.00 o 5 19 0 56.53 89.64 10.06 o 6 19 0 2734.32 2692.88 100.04 o 7 19 0 691.64 723.51 78.49 o 8 19 0 318.28 262.63 51.23 o 0 20 0 33.04 32.68 16.49 o 1 20 0 2146.14 2246.80 71.52 o 2 20 0 1192.30 1333.66 47.96 o 3 20 0 147.05 133.27 13.94 o 4 20 0 3704.34 3772.15 154.43 o 5 20 0 3901.24 3676.43 171.49 o 6 20 0 437.11 516.66 65.31 o 7 20 0 26.51 16.86 34.73 o 8 20 0 162.68 133.43 42.43 o 1 21 0 646.18 686.63 45.28 o 2 21 0 102.94 137.84 17.38 o 3 21 0 2757.65 2780.56 88.30 o 4 21 0 3950.28 3847.16 139.13 o 5 21 0 167.12 135.02 21.58 o 6 21 0 189.60 192.08 45.04 o 7 21 0 66.80 55.49 38.94 o 0 22 0 1758.67 2040.63 137.82 o 1 22 0 193.91 192.14 21.37 o 2 22 0 698.34 697.01 40.08 o 3 22 0 660.92 704.59 34.91 o 4 22 0 11.37 6.79 9.61 o 5 22 0 43.95 47.68 20.81 o 6 22 0 1085.02 1207.70 141.27 o 1 23 0 2054.47 2444.64 101.55 o 2 23 0 390.18 327.33 25.90 o 3 23 0 176.86 181.90 26.56 o 4 23 0 329.24 214.97 39.98 o 5 23 0 1286.50 1289.82 73.36 o 0 24 0 423.99 471.40 43.80 o 1 24 0 19.20 11.05 12.28 o 2 24 0 1169.35 1273.29 53.33 o 3 24 0 2554.49 2730.82 82.19 o 4 24 0 489.91 407.96 63.66 o 1 25 0 258.13 300.92 33.61 o 2 25 0 956.98 1041.00 71.82 o -13 1 1 17.24 25.81 16.89 o -12 1 1 166.10 124.94 21.13 o -11 1 1 294.52 296.71 13.27 o -10 1 1 1167.01 1150.95 28.90 o -9 1 1 6.68 -2.88 5.70 o -8 1 1 54.16 79.49 7.28 o -7 1 1 1491.06 1431.57 30.15 o -6 1 1 414.09 362.84 9.43 o -5 1 1 29489.81 29192.05 768.77 o -4 1 1 7843.44 8374.37 120.57 o -3 1 1 271.60 276.29 6.22 o -2 1 1 1.43 34.31 2.34 o 2 1 1 10119.07 9233.22 138.98 o 3 1 1 5968.07 5807.22 119.20 o 4 1 1 2377.14 2390.74 41.38 o 5 1 1 3273.41 3597.98 48.09 o 6 1 1 428.84 386.19 9.61 o 7 1 1 1359.86 1308.28 25.53 o 8 1 1 18.54 29.50 5.18 o 9 1 1 1019.74 990.04 21.54 o 10 1 1 538.93 505.73 12.74 o 11 1 1 1635.59 1628.75 64.86 o 12 1 1 592.17 696.87 125.65 o -12 2 1 2078.14 2136.02 70.81 o -11 2 1 560.37 512.37 21.41 o -10 2 1 2808.53 2849.00 58.75 o -9 2 1 1091.63 1013.15 23.92 o -8 2 1 1150.49 1073.88 28.47 o -7 2 1 4619.20 4674.17 76.32 o -6 2 1 833.33 610.96 19.16 o -5 2 1 13102.32 13630.41 271.69 o -4 2 1 2655.83 2189.15 38.48 o -3 2 1 86809.35 87835.80 3846.09 o -2 2 1 744.64 691.71 17.01 o -1 2 1 294.54 216.85 4.05 o 1 2 1 1480.86 1286.57 17.59 o 2 2 1 4670.13 4963.16 64.93 o 3 2 1 10633.26 9898.10 174.87 o 4 2 1 29554.14 28767.32 720.12 o 5 2 1 6877.72 6549.52 94.68 o 6 2 1 7472.52 7663.77 124.98 o 7 2 1 97.91 73.10 4.87 o 8 2 1 2183.70 2077.61 39.13 o 9 2 1 2703.81 2867.58 49.98 o 10 2 1 4861.47 4758.01 111.10 o 11 2 1 892.14 924.26 54.17 o 12 2 1 443.39 515.16 49.44 o -12 3 1 399.11 324.72 49.36 o -11 3 1 1818.48 2035.55 88.61 o -10 3 1 2583.57 2738.22 61.39 o -9 3 1 165.95 219.06 12.22 o -8 3 1 1949.60 1956.47 37.07 o -7 3 1 12927.95 12928.42 255.30 o -6 3 1 706.78 685.19 15.99 o -5 3 1 28350.85 26206.83 646.58 o -4 3 1 702.46 672.07 13.58 o -3 3 1 1738.76 1752.75 46.52 o -2 3 1 162.95 109.39 2.70 o -1 3 1 10393.81 9211.44 124.08 o 0 3 1 27.42 33.75 2.14 o 1 3 1 1.62 29.41 2.35 o 2 3 1 177856.53 189307.20 12822.98 o 3 3 1 21944.02 20027.73 478.55 o 4 3 1 9478.70 9306.63 176.40 o 5 3 1 17163.51 17732.18 364.63 o 6 3 1 2792.58 2617.96 33.63 o 7 3 1 389.08 361.22 5.86 o 8 3 1 82.67 109.22 10.34 o 9 3 1 1131.56 1071.44 32.32 o 10 3 1 1934.83 2068.35 50.86 o 11 3 1 3875.43 3942.56 169.88 o 12 3 1 1831.48 1831.67 77.59 o -12 4 1 2610.79 2702.74 93.73 o -11 4 1 1412.50 1479.19 60.40 o -10 4 1 1070.19 1157.13 37.11 o -9 4 1 1370.13 1346.88 29.40 o -8 4 1 707.53 608.27 14.77 o -7 4 1 2235.20 2187.44 46.13 o -6 4 1 1371.03 1438.69 44.27 o -5 4 1 11650.97 11313.94 201.16 o -4 4 1 182.80 130.03 6.77 o -3 4 1 34807.57 32961.18 857.58 o -2 4 1 1505.50 1596.90 39.69 o -1 4 1 10762.66 10257.88 178.21 o 0 4 1 22267.30 22587.28 453.82 o 1 4 1 564.91 573.96 8.95 o 2 4 1 4493.33 4624.63 106.80 o 3 4 1 4338.78 4570.79 104.48 o 4 4 1 22394.94 21486.23 564.91 o 5 4 1 3170.13 2720.11 48.81 o 6 4 1 20503.15 20811.52 622.60 o 7 4 1 1258.98 1370.59 39.98 o 8 4 1 4026.65 4090.35 112.42 o 9 4 1 555.88 600.44 28.45 o 10 4 1 1449.40 1401.59 63.31 o 11 4 1 149.47 131.12 14.36 o 12 4 1 145.20 136.28 14.90 o -12 5 1 47.26 25.33 11.88 o -11 5 1 10.69 4.68 10.03 o -10 5 1 170.13 161.99 10.18 o -9 5 1 1025.32 1003.50 20.55 o -8 5 1 1141.52 1216.25 31.47 o -7 5 1 6897.44 6879.76 154.09 o -6 5 1 0.77 1.60 3.40 o -5 5 1 10584.08 10181.83 165.52 o -4 5 1 411.67 396.00 8.04 o -3 5 1 98.07 144.37 3.60 o -2 5 1 596.09 673.88 14.43 o -1 5 1 5973.71 5822.32 108.71 o 0 5 1 6633.01 6676.94 88.88 o 1 5 1 39773.35 37567.13 1039.33 o 2 5 1 22277.91 21293.12 438.22 o 3 5 1 5372.03 4985.95 92.24 o 4 5 1 2464.89 2286.61 36.63 o 5 5 1 2203.26 2166.37 38.44 o 6 5 1 93.67 102.40 9.77 o 7 5 1 1537.96 1491.72 36.22 o 8 5 1 5179.10 5156.18 129.29 o 9 5 1 1161.93 1105.53 35.82 o 10 5 1 3032.36 2925.94 89.53 o 11 5 1 1936.41 1949.95 95.18 o 12 5 1 871.01 999.79 64.17 o -12 6 1 81.00 65.15 18.08 o -11 6 1 572.25 633.59 43.86 o -10 6 1 1.33 3.54 4.22 o -9 6 1 932.12 934.47 21.85 o -8 6 1 22.99 26.91 4.34 o -7 6 1 2096.46 2104.54 45.46 o -6 6 1 3074.83 3085.34 47.79 o -5 6 1 1003.38 884.10 15.66 o -4 6 1 336.07 319.27 7.68 o -3 6 1 10344.00 10563.65 168.29 o -2 6 1 10891.69 10606.07 166.10 o -1 6 1 8477.11 8108.70 112.61 o 0 6 1 4126.62 4346.98 57.13 o 1 6 1 6217.28 6120.83 86.23 o 2 6 1 531.09 468.55 9.34 o 3 6 1 5922.94 5265.58 71.57 o 4 6 1 2394.53 2525.50 50.23 o 5 6 1 32.76 28.47 7.84 o 6 6 1 8900.40 8623.19 181.99 o 7 6 1 766.97 716.97 25.31 o 8 6 1 1997.50 2011.40 55.95 o 9 6 1 880.30 793.73 30.12 o 10 6 1 769.92 682.85 38.75 o 11 6 1 578.84 635.95 40.36 o 12 6 1 102.03 88.84 23.36 o -12 7 1 618.66 637.69 56.46 o -11 7 1 1825.47 1813.19 99.37 o -10 7 1 266.50 293.96 18.83 o -9 7 1 449.52 450.52 9.58 o -8 7 1 313.62 295.46 9.15 o -7 7 1 1.89 14.19 3.46 o -6 7 1 1567.16 1644.72 23.42 o -5 7 1 11353.93 10873.19 206.16 o -4 7 1 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