#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216983.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_2216983_Fobs loop_ _publ_author_name 'Liu, Hai-Yan' 'Wei, Guo-Hua' 'Ma, Jian-Fang' _publ_section_title ; 3,7,11,19,23,27-Hexaazatricyclo[27.3.1.1^13,17^]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene hexachloride tetrahydrate ; _journal_coeditor_code CI2525 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o126 _journal_volume 64 _journal_year 2008 _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 113.841 _cell_angle_gamma 90.000 _cell_length_a 17.0120 _cell_length_b 7.4690 _cell_length_c 17.3290 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ci2525Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.03 _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 3 0 0 60.96 93.03 22.42 o 4 0 0 11450.41 11669.55 175.42 o 5 0 0 17485.65 17731.79 265.36 o 6 0 0 8134.98 8240.89 129.28 o 7 0 0 872.84 874.70 27.15 o 8 0 0 1089.57 1012.77 40.09 o 9 0 0 2622.25 2734.84 48.95 o 10 0 0 26.54 7.91 16.27 o 11 0 0 2.22 4.63 20.32 o 12 0 0 1554.56 1433.67 66.10 o 13 0 0 0.58 -0.39 20.92 o 14 0 0 45.73 47.09 27.80 o 15 0 0 1821.26 1637.16 70.46 o 16 0 0 73.80 100.93 32.64 o 17 0 0 218.68 267.90 51.05 o 18 0 0 66.46 31.58 57.61 o 19 0 0 230.61 231.86 42.72 o 20 0 0 2.86 87.87 44.81 o 1 1 0 945.87 846.26 20.82 o 2 1 0 661.19 686.72 11.23 o 3 1 0 5238.74 5642.14 59.05 o 4 1 0 1480.90 1698.51 20.35 o 5 1 0 5508.35 5702.18 49.47 o 6 1 0 70.12 62.12 11.39 o 7 1 0 381.57 446.23 16.11 o 8 1 0 630.72 723.60 21.89 o 9 1 0 96.55 111.78 14.22 o 10 1 0 60.85 71.61 18.00 o 11 1 0 408.71 411.43 19.35 o 12 1 0 947.34 917.79 30.59 o 13 1 0 109.08 112.54 23.27 o 14 1 0 31.04 1.95 15.81 o 15 1 0 77.76 75.55 34.57 o 16 1 0 297.92 342.54 25.26 o 17 1 0 2.54 9.07 20.02 o 18 1 0 0.17 -28.66 28.66 o 19 1 0 90.23 100.55 26.18 o 20 1 0 21.11 51.35 29.28 o 0 2 0 45010.55 46322.76 767.42 o 1 2 0 22199.57 22925.85 215.51 o 2 2 0 2855.81 2799.15 32.13 o 3 2 0 2996.98 3044.37 29.72 o 4 2 0 2189.67 2320.88 26.33 o 5 2 0 521.65 527.68 14.23 o 6 2 0 98.09 67.06 12.69 o 7 2 0 2360.46 2313.46 29.20 o 8 2 0 1435.06 1419.31 23.06 o 9 2 0 1.64 25.66 15.65 o 10 2 0 1609.77 1632.59 38.22 o 11 2 0 1492.18 1489.82 43.00 o 12 2 0 2.04 -5.22 20.08 o 13 2 0 0.49 1.81 17.89 o 14 2 0 313.87 314.96 28.90 o 15 2 0 29.15 44.51 20.69 o 16 2 0 815.19 754.89 43.57 o 17 2 0 0.26 31.13 19.57 o 18 2 0 0.08 29.33 24.28 o 19 2 0 26.63 76.49 25.85 o 1 3 0 777.67 716.35 17.57 o 2 3 0 2996.84 2959.12 29.88 o 3 3 0 2980.31 2904.42 32.61 o 4 3 0 807.00 791.50 19.68 o 5 3 0 183.07 220.40 11.48 o 6 3 0 156.21 164.61 11.33 o 7 3 0 1539.07 1492.81 30.51 o 8 3 0 46.23 39.32 13.61 o 9 3 0 326.80 356.10 20.36 o 10 3 0 4.87 9.64 12.67 o 11 3 0 145.62 201.44 26.98 o 12 3 0 82.24 81.39 16.40 o 13 3 0 176.58 197.06 22.25 o 14 3 0 54.48 63.55 18.57 o 15 3 0 116.82 86.80 18.65 o 16 3 0 53.35 82.33 22.79 o 17 3 0 52.32 54.90 21.10 o 18 3 0 65.52 55.54 25.30 o 19 3 0 34.80 28.00 27.05 o 0 4 0 2948.46 3049.42 55.21 o 1 4 0 5.39 10.28 8.90 o 2 4 0 134.18 141.87 10.68 o 3 4 0 71.85 83.87 12.72 o 4 4 0 162.97 195.66 15.29 o 5 4 0 319.38 348.53 20.74 o 6 4 0 240.30 234.81 11.46 o 7 4 0 167.09 177.78 13.96 o 8 4 0 1.35 -1.94 10.40 o 9 4 0 37.33 36.88 12.43 o 10 4 0 19.37 22.62 11.31 o 11 4 0 102.46 86.09 15.49 o 12 4 0 81.61 51.98 21.42 o 13 4 0 6.15 1.61 19.36 o 14 4 0 0.09 18.85 15.95 o 15 4 0 19.21 38.39 18.08 o 16 4 0 135.78 142.93 28.87 o 17 4 0 29.36 46.40 21.74 o 18 4 0 3.16 9.85 27.29 o 1 5 0 412.56 463.66 21.27 o 2 5 0 470.97 464.94 17.61 o 3 5 0 9.55 24.01 9.49 o 4 5 0 1939.71 2073.83 49.50 o 5 5 0 340.12 367.08 22.77 o 6 5 0 293.07 289.14 19.34 o 7 5 0 51.48 52.97 12.39 o 8 5 0 1114.72 1012.53 21.29 o 9 5 0 107.83 112.47 13.07 o 10 5 0 5.40 18.95 15.12 o 11 5 0 182.12 204.99 24.07 o 12 5 0 9.98 40.44 17.51 o 13 5 0 485.01 467.86 23.45 o 14 5 0 270.76 294.68 37.60 o 15 5 0 62.80 32.84 29.87 o 16 5 0 142.18 181.01 50.68 o 17 5 0 73.00 93.81 57.92 o 0 6 0 1760.95 1924.15 46.71 o 1 6 0 14.21 3.35 10.18 o 2 6 0 0.70 8.83 12.15 o 3 6 0 0.08 9.41 11.46 o 4 6 0 137.63 121.63 12.57 o 5 6 0 8.02 14.06 15.53 o 6 6 0 86.51 81.96 16.54 o 7 6 0 8.40 8.49 16.83 o 8 6 0 78.08 75.01 19.69 o 9 6 0 1.66 14.74 17.55 o 10 6 0 51.92 50.56 19.32 o 11 6 0 90.75 68.01 23.28 o 12 6 0 72.90 59.97 23.03 o 13 6 0 38.56 -0.42 27.32 o 14 6 0 3.10 -38.21 38.21 o 15 6 0 63.34 62.30 45.39 o 1 7 0 10.76 16.87 11.86 o 2 7 0 138.52 135.93 15.84 o 3 7 0 737.15 788.25 22.23 o 4 7 0 573.11 568.57 28.58 o 5 7 0 228.86 286.92 22.51 o 6 7 0 14.28 20.87 13.73 o 7 7 0 189.09 189.42 14.64 o 8 7 0 36.66 19.85 13.15 o 9 7 0 13.74 38.53 61.46 o 10 7 0 14.82 44.61 32.08 o 11 7 0 48.21 93.21 41.09 o 12 7 0 267.38 361.36 51.30 o 13 7 0 27.04 63.97 45.64 o 0 8 0 1127.97 1277.23 41.03 o 1 8 0 0.08 -1.46 13.87 o 2 8 0 0.35 -0.65 13.50 o 3 8 0 0.17 -4.28 15.51 o 4 8 0 151.58 157.35 26.52 o 5 8 0 107.44 115.85 20.95 o 6 8 0 4.00 24.55 29.20 o 7 8 0 32.97 13.31 27.16 o 8 8 0 1.33 -42.09 80.56 o 9 8 0 94.08 98.46 67.72 o 10 8 0 6.75 -28.40 42.74 o 11 8 0 5.25 -75.54 81.23 o 1 9 0 13.27 9.19 18.74 o 2 9 0 3.57 11.46 24.44 o 3 9 0 24.40 -5.24 30.90 o 4 9 0 70.17 65.10 29.86 o 5 9 0 68.22 115.06 40.21 o 6 9 0 0.01 -22.66 55.84 o 7 9 0 25.17 -5.62 37.94 o -20 1 1 50.83 44.08 38.62 o -19 1 1 13.87 35.15 33.17 o -18 1 1 3.13 -21.68 21.85 o -17 1 1 35.58 40.11 23.96 o -16 1 1 613.97 560.44 28.64 o -15 1 1 12.51 9.10 20.20 o -14 1 1 0.52 -19.37 19.37 o -13 1 1 243.42 297.32 25.64 o -12 1 1 892.31 960.39 49.60 o -11 1 1 71.65 78.55 20.52 o -10 1 1 90.69 102.80 14.87 o -9 1 1 689.92 616.85 18.81 o -8 1 1 284.45 386.53 19.61 o -7 1 1 2654.23 2639.09 35.36 o -6 1 1 94.52 153.25 18.45 o -5 1 1 232.01 264.31 19.36 o -4 1 1 2754.56 2598.48 43.51 o -3 1 1 9.73 20.75 8.01 o -2 1 1 45.00 41.40 8.45 o -1 1 1 1718.94 1575.39 13.77 o 0 1 1 2003.15 1479.67 14.13 o 1 1 1 779.78 821.23 17.17 o 2 1 1 1091.40 1025.63 13.99 o 3 1 1 2422.11 2350.48 27.63 o 4 1 1 1375.17 1382.34 19.84 o 5 1 1 0.04 3.29 8.25 o 6 1 1 608.38 517.60 23.38 o 7 1 1 9.30 7.05 9.78 o 8 1 1 907.49 860.05 22.57 o 9 1 1 714.64 730.97 24.56 o 10 1 1 11.09 15.97 12.71 o 11 1 1 22.19 6.01 17.68 o 12 1 1 323.04 339.43 24.94 o 13 1 1 17.35 17.79 14.76 o 14 1 1 54.09 66.18 18.82 o 15 1 1 137.17 173.35 25.29 o 16 1 1 29.84 39.75 21.25 o 17 1 1 33.71 24.10 20.58 o 18 1 1 30.35 96.27 27.18 o 19 1 1 4.44 50.36 27.96 o -20 2 1 51.67 71.15 27.82 o -19 2 1 30.66 19.10 25.69 o -18 2 1 0.23 -26.96 26.96 o -17 2 1 0.22 -15.59 22.81 o -16 2 1 86.01 100.30 22.54 o -15 2 1 280.17 291.29 37.24 o -14 2 1 7.04 10.00 27.32 o -13 2 1 76.41 75.00 18.01 o -12 2 1 896.20 869.60 28.04 o -11 2 1 25.24 29.43 24.58 o -10 2 1 441.04 475.14 26.20 o -9 2 1 251.52 244.39 17.58 o -8 2 1 28.40 14.61 11.17 o -7 2 1 1919.60 1987.85 26.16 o -6 2 1 702.19 726.24 15.79 o -5 2 1 0.09 -3.90 8.75 o -4 2 1 2637.15 2721.72 31.68 o -3 2 1 2870.20 3048.42 31.27 o -2 2 1 2.06 -0.33 6.74 o -1 2 1 0.38 24.23 9.34 o 0 2 1 17415.64 17801.54 252.90 o 1 2 1 2907.29 2883.99 26.81 o 2 2 1 1240.48 1104.15 27.73 o 3 2 1 2409.02 2334.02 21.09 o 4 2 1 1.67 -7.76 7.76 o 5 2 1 2284.21 2339.49 25.53 o 6 2 1 254.96 304.82 16.28 o 7 2 1 1536.50 1534.51 26.12 o 8 2 1 0.74 13.44 9.32 o 9 2 1 784.14 750.05 27.65 o 10 2 1 16.23 35.90 14.56 o 11 2 1 15.57 5.83 18.32 o 12 2 1 7.62 13.22 14.36 o 13 2 1 170.91 166.86 19.90 o 14 2 1 134.83 139.83 18.95 o 15 2 1 448.51 452.29 39.28 o 16 2 1 2.88 39.48 25.69 o 17 2 1 104.64 95.13 22.57 o 18 2 1 0.04 44.86 26.31 o 19 2 1 6.85 47.37 23.41 o -19 3 1 17.95 -16.23 23.61 o -18 3 1 3.83 13.40 26.21 o -17 3 1 140.96 156.12 30.18 o -16 3 1 335.40 408.05 33.22 o -15 3 1 139.11 160.97 30.69 o -14 3 1 15.57 30.18 19.15 o -13 3 1 1.14 31.51 17.58 o -12 3 1 246.73 283.01 21.48 o -11 3 1 73.19 90.30 17.49 o -10 3 1 303.29 330.01 25.38 o -9 3 1 757.84 753.63 25.33 o -8 3 1 1988.90 1946.39 34.82 o -7 3 1 3432.22 3483.91 38.90 o -6 3 1 1176.50 1173.44 19.60 o -5 3 1 3383.87 3336.79 35.96 o -4 3 1 1638.70 1557.67 22.78 o -3 3 1 280.33 331.35 17.27 o -2 3 1 363.21 337.63 12.12 o -1 3 1 153.79 135.13 12.32 o 0 3 1 290.98 280.84 20.87 o 1 3 1 2601.73 2328.79 32.88 o 2 3 1 8.49 33.41 8.51 o 3 3 1 503.71 494.66 12.90 o 4 3 1 6145.95 6150.75 53.78 o 5 3 1 805.26 786.91 24.48 o 6 3 1 37.35 25.37 9.54 o 7 3 1 662.56 669.44 29.75 o 8 3 1 1079.51 1128.96 28.09 o 9 3 1 1021.62 1064.67 23.26 o 10 3 1 91.01 105.31 17.55 o 11 3 1 465.28 461.94 18.76 o 12 3 1 587.04 587.63 27.52 o 13 3 1 348.13 374.17 22.81 o 14 3 1 3.49 17.69 19.94 o 15 3 1 215.22 231.59 23.59 o 16 3 1 75.36 61.35 24.81 o 17 3 1 1.46 -17.20 19.79 o 18 3 1 60.97 39.39 26.82 o -18 4 1 16.42 3.16 22.71 o -17 4 1 5.31 -0.53 20.16 o -16 4 1 318.33 336.65 81.52 o -15 4 1 0.06 4.26 20.47 o -14 4 1 267.24 294.28 29.87 o -13 4 1 73.82 81.62 19.73 o -12 4 1 174.39 194.17 17.51 o -11 4 1 1021.07 1069.79 39.14 o -10 4 1 108.46 94.11 15.35 o -9 4 1 5.02 12.04 12.27 o -8 4 1 74.94 149.53 28.01 o -7 4 1 122.33 179.81 13.02 o -6 4 1 170.50 188.10 11.12 o -5 4 1 1354.21 1283.98 23.36 o -4 4 1 170.42 182.97 16.39 o -3 4 1 2490.51 2490.95 30.64 o -2 4 1 224.98 230.23 22.03 o -1 4 1 1262.54 1128.65 34.77 o 0 4 1 3005.63 3118.26 33.41 o 1 4 1 3384.26 3176.36 43.39 o 2 4 1 554.62 529.05 30.71 o 3 4 1 148.27 177.16 11.33 o 4 4 1 1133.44 1044.65 25.04 o 5 4 1 77.11 74.25 19.80 o 6 4 1 676.86 688.69 17.62 o 7 4 1 663.20 622.75 21.04 o 8 4 1 1023.53 1041.15 18.95 o 9 4 1 2.12 -0.26 11.90 o 10 4 1 557.22 548.35 18.30 o 11 4 1 22.44 18.70 11.22 o 12 4 1 61.06 42.01 18.11 o 13 4 1 684.15 669.97 28.15 o 14 4 1 21.04 35.80 17.51 o 15 4 1 36.58 4.89 20.41 o 16 4 1 40.73 19.69 19.89 o 17 4 1 61.55 69.69 37.06 o -17 5 1 3.44 -43.02 45.12 o -16 5 1 624.27 572.72 48.38 o -15 5 1 22.48 27.57 19.31 o -14 5 1 55.83 72.87 24.88 o -13 5 1 0.83 -18.72 18.72 o -12 5 1 134.07 165.12 22.49 o -11 5 1 5.59 -3.10 16.26 o -10 5 1 8.93 7.84 10.97 o -9 5 1 8.16 4.77 12.14 o -8 5 1 1937.31 1911.81 29.01 o -7 5 1 235.78 244.51 13.33 o -6 5 1 459.87 442.10 33.64 o -5 5 1 270.41 280.72 18.65 o -4 5 1 2286.33 2190.51 69.99 o -3 5 1 349.01 327.11 24.09 o -2 5 1 386.23 451.20 30.33 o -1 5 1 19.35 12.28 11.53 o 0 5 1 93.67 130.55 15.46 o 1 5 1 1553.15 1465.41 22.51 o 2 5 1 12.81 35.44 11.41 o 3 5 1 386.93 340.32 17.06 o 4 5 1 1062.34 1128.19 20.27 o 5 5 1 387.90 418.54 34.50 o 6 5 1 35.89 33.09 14.62 o 7 5 1 126.76 128.23 16.49 o 8 5 1 240.28 275.18 27.57 o 9 5 1 475.77 465.75 32.95 o 10 5 1 69.05 51.37 15.92 o 11 5 1 417.57 386.57 20.14 o 12 5 1 13.32 27.85 17.56 o 13 5 1 395.24 389.10 46.73 o 14 5 1 0.00 -0.95 22.10 o 15 5 1 269.14 427.21 103.42 o 16 5 1 0.48 6.27 33.91 o -16 6 1 2.34 31.05 40.54 o -15 6 1 96.10 136.74 42.44 o -14 6 1 2.44 -41.79 41.79 o -13 6 1 69.88 72.78 24.75 o -12 6 1 25.47 -16.81 16.81 o -11 6 1 2.80 2.83 12.99 o -10 6 1 14.32 7.37 14.39 o -9 6 1 20.99 36.11 14.32 o -8 6 1 31.83 32.86 19.94 o -7 6 1 108.53 95.70 21.92 o -6 6 1 21.55 14.01 21.94 o -5 6 1 10.97 15.63 15.12 o -4 6 1 48.53 70.24 19.12 o -3 6 1 241.64 251.60 19.42 o -2 6 1 31.17 49.00 12.69 o -1 6 1 177.11 184.62 14.14 o 0 6 1 1255.20 1243.73 30.06 o 1 6 1 48.78 47.39 11.75 o 2 6 1 119.07 118.43 20.03 o 3 6 1 297.45 337.86 22.06 o 4 6 1 158.87 184.91 16.94 o 5 6 1 423.42 401.70 34.51 o 6 6 1 1.56 -3.49 10.50 o 7 6 1 68.83 43.83 14.86 o 8 6 1 3.09 11.73 7.59 o 9 6 1 48.23 47.94 7.70 o 10 6 1 1.31 -10.81 14.79 o 11 6 1 0.04 19.85 34.01 o 12 6 1 9.60 -13.25 32.23 o 13 6 1 42.27 22.52 35.30 o 14 6 1 7.48 29.53 56.27 o 15 6 1 16.50 42.11 60.41 o -14 7 1 19.72 33.83 55.81 o -13 7 1 59.88 29.35 44.82 o -12 7 1 12.45 20.91 38.46 o -11 7 1 20.19 20.76 35.87 o -10 7 1 10.03 -4.90 27.95 o -9 7 1 52.76 46.73 19.72 o -8 7 1 1.46 9.55 13.39 o -7 7 1 98.47 74.29 19.15 o -6 7 1 9.04 -11.62 19.86 o -5 7 1 140.88 129.04 18.12 o -4 7 1 122.98 186.37 27.81 o -3 7 1 108.03 129.02 14.49 o -2 7 1 40.72 51.71 15.32 o -1 7 1 42.52 54.16 14.50 o 0 7 1 51.60 39.70 13.49 o 1 7 1 83.89 108.46 13.86 o 2 7 1 460.67 446.19 21.29 o 3 7 1 160.59 156.30 32.95 o 4 7 1 3.39 -3.82 15.29 o 5 7 1 2.53 14.70 10.09 o 6 7 1 13.19 16.71 11.27 o 7 7 1 242.26 180.10 37.81 o 8 7 1 233.39 223.08 71.45 o 9 7 1 26.65 -3.32 34.78 o 10 7 1 1.17 -10.96 38.77 o 11 7 1 32.85 52.39 35.66 o 12 7 1 72.21 83.92 43.01 o 13 7 1 3.30 -2.30 41.56 o -11 8 1 0.43 59.18 74.04 o -10 8 1 22.07 1.17 53.98 o -9 8 1 4.07 87.81 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