#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011053.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_2011053_Fobs loop_ _publ_author_name 'Lodeiro, Carlos' 'Bastida, Rufina' 'Mac\'ias, Alejandro' 'Rodr\'iguez, Adolfo' 'Saint-Maurice, Andre' _publ_section_title ; Two hydrochlorides of 7-methyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-triene ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e255 _journal_page_last e256 _journal_volume 56 _journal_year 2000 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.996 _cell_angle_gamma 90.000 _cell_length_a 16.7683 _cell_length_b 9.7089 _cell_length_c 11.1156 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7517 _[local]_cod_data_source_file qb0201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m4896 carlos1(n 59) en Cc(n 9)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.09 _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' 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 9 5 -12 125.54 160.43 11.15 o 6 6 -12 102.63 121.24 8.28 o 8 6 -12 13.05 11.06 4.95 o 1 7 -12 44.41 43.39 7.18 o 3 7 -12 64.39 70.44 10.96 o 12 4 -11 1.39 2.27 4.32 o 3 5 -11 206.81 221.78 18.80 o 5 5 -11 38.99 41.35 8.96 o 9 5 -11 134.02 154.67 8.99 o 11 5 -11 61.51 67.77 6.66 o 2 6 -11 60.04 57.07 9.70 o 4 6 -11 4.23 5.62 6.75 o 6 6 -11 10.46 12.91 4.22 o 8 6 -11 10.96 15.89 4.20 o 10 6 -11 148.94 189.43 10.11 o -1 7 -11 17.74 15.26 4.54 o 1 7 -11 89.77 85.66 9.69 o 3 7 -11 21.00 16.49 3.98 o 5 7 -11 59.68 64.84 5.66 o 7 7 -11 14.36 13.67 4.34 o 2 8 -11 25.05 28.67 4.99 o 4 8 -11 68.36 70.82 5.65 o 16 2 -10 121.07 152.33 8.80 o 3 3 -10 266.29 284.36 21.67 o 13 3 -10 83.85 106.54 7.32 o 15 3 -10 35.47 38.03 5.31 o 2 4 -10 299.31 317.16 23.79 o 4 4 -10 219.73 242.62 19.66 o 6 4 -10 251.30 267.29 21.09 o 8 4 -10 52.62 64.91 10.16 o 12 4 -10 46.97 53.89 5.60 o 14 4 -10 22.03 25.96 4.96 o 1 5 -10 188.82 204.08 17.75 o 3 5 -10 134.61 134.56 13.35 o 5 5 -10 147.37 152.26 14.53 o 7 5 -10 67.02 63.56 9.92 o 9 5 -10 10.88 8.56 3.74 o 11 5 -10 175.99 195.78 8.80 o 13 5 -10 38.99 41.37 4.84 o 2 6 -10 326.95 311.35 23.92 o 4 6 -10 51.52 55.80 4.79 o 6 6 -10 96.85 98.81 5.85 o 8 6 -10 43.61 46.64 5.86 o 10 6 -10 133.32 196.71 9.01 o 12 6 -10 28.77 47.28 5.17 o -1 7 -10 36.53 34.90 6.78 o 1 7 -10 36.80 31.31 4.08 o 3 7 -10 10.87 10.07 3.81 o 5 7 -10 25.18 32.60 4.36 o 7 7 -10 95.65 104.30 6.30 o 9 7 -10 1.52 -0.54 3.44 o 11 7 -10 14.80 11.53 4.24 o 0 8 -10 45.06 46.06 5.20 o 2 8 -10 65.21 76.32 5.40 o 4 8 -10 7.25 7.36 3.52 o 6 8 -10 12.66 10.31 3.85 o 8 8 -10 41.03 35.50 6.01 o 1 9 -10 212.80 229.11 16.41 o 3 9 -10 70.03 84.61 13.16 o 5 9 -10 61.36 65.56 9.33 o 2 2 -9 614.66 632.93 41.42 o 4 2 -9 112.03 108.12 11.02 o 6 2 -9 439.95 509.27 34.57 o 8 2 -9 302.44 331.35 24.41 o 16 2 -9 193.11 253.76 11.60 o 1 3 -9 130.78 132.99 12.79 o 3 3 -9 6.49 6.06 5.73 o 5 3 -9 16.33 27.24 7.28 o 7 3 -9 101.77 116.27 12.20 o 9 3 -9 37.40 48.09 8.87 o 11 3 -9 22.27 16.93 7.59 o 13 3 -9 12.40 17.53 3.90 o 15 3 -9 50.97 62.14 5.78 o 17 3 -9 2.07 -1.39 4.22 o 2 4 -9 227.80 216.01 17.72 o 4 4 -9 233.75 246.05 19.43 o 6 4 -9 275.62 283.50 21.81 o 8 4 -9 96.41 93.65 11.22 o 10 4 -9 189.76 218.26 18.73 o 12 4 -9 39.47 52.67 4.73 o 14 4 -9 195.82 284.91 11.21 o 16 4 -9 24.71 27.59 4.28 o 1 5 -9 97.79 90.74 10.80 o 3 5 -9 207.24 205.44 17.39 o 5 5 -9 61.56 63.82 9.39 o 7 5 -9 477.60 553.26 18.39 o 9 5 -9 2.16 1.33 3.18 o 11 5 -9 155.96 190.66 10.44 o 13 5 -9 18.67 24.23 4.09 o 15 5 -9 35.03 53.62 5.43 o 2 6 -9 258.72 256.46 14.55 o 4 6 -9 179.80 182.41 11.57 o 6 6 -9 62.79 70.26 5.06 o 8 6 -9 59.87 65.55 4.95 o 10 6 -9 5.76 10.71 3.72 o 12 6 -9 56.71 61.11 5.06 o 14 6 -9 41.08 46.35 7.58 o -1 7 -9 44.16 37.99 7.28 o 1 7 -9 132.13 110.35 9.40 o 3 7 -9 80.37 86.10 5.68 o 5 7 -9 522.20 555.34 38.14 o 7 7 -9 5.22 2.76 3.41 o 9 7 -9 115.15 119.32 6.58 o 11 7 -9 0.07 -0.79 4.24 o 13 7 -9 142.41 182.80 12.02 o 0 8 -9 64.27 57.06 5.13 o 2 8 -9 105.27 112.64 6.12 o 4 8 -9 185.03 202.86 10.17 o 6 8 -9 183.26 181.66 14.72 o 8 8 -9 56.92 55.10 6.42 o 10 8 -9 112.52 145.33 9.85 o 1 9 -9 37.84 38.76 5.64 o 3 9 -9 139.12 123.72 12.79 o 5 9 -9 88.88 87.37 7.70 o 7 9 -9 33.57 33.46 5.55 o 2 10 -9 60.32 55.45 6.60 o 4 10 -9 2.59 7.43 7.81 o 2 0 -8 35.89 33.53 6.40 o 1 1 -8 75.23 105.37 10.59 o 3 1 -8 831.57 884.95 55.78 o 5 1 -8 12.17 7.38 5.37 o 7 1 -8 866.47 901.31 57.13 o 9 1 -8 93.42 81.68 10.19 o 11 1 -8 497.58 602.94 40.41 o 15 1 -8 128.30 153.20 8.14 o 2 2 -8 203.55 200.12 16.22 o 4 2 -8 363.73 371.97 26.20 o 6 2 -8 602.98 566.48 37.64 o 8 2 -8 476.01 502.93 34.14 o 10 2 -8 136.70 174.09 16.06 o 12 2 -8 430.11 497.11 34.99 o 14 2 -8 16.10 17.43 3.63 o 16 2 -8 44.15 51.77 4.96 o 1 3 -8 2049.18 2091.48 126.40 o 3 3 -8 306.16 302.28 22.27 o 5 3 -8 708.11 758.84 49.02 o 7 3 -8 325.99 350.68 25.36 o 9 3 -8 986.52 1033.31 65.34 o 11 3 -8 37.05 60.79 10.14 o 13 3 -8 316.33 357.94 12.87 o 15 3 -8 119.00 143.31 7.57 o 17 3 -8 53.49 54.77 4.72 o 0 4 -8 420.79 458.79 31.67 o 2 4 -8 108.22 98.92 10.85 o 4 4 -8 1239.15 1253.92 77.91 o 6 4 -8 18.85 27.20 7.26 o 8 4 -8 891.14 918.04 58.67 o 10 4 -8 59.01 59.46 4.54 o 12 4 -8 369.28 424.25 14.75 o 14 4 -8 23.10 23.55 3.92 o 16 4 -8 55.31 70.95 7.36 o 1 5 -8 458.44 430.65 30.14 o 3 5 -8 162.31 149.89 14.02 o 5 5 -8 198.28 177.30 15.75 o 7 5 -8 291.37 296.43 14.13 o 9 5 -8 12.35 11.11 3.30 o 11 5 -8 56.22 54.74 4.64 o 13 5 -8 58.08 62.73 4.83 o 15 5 -8 29.65 35.99 6.44 o -2 6 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1449.84 1702.53 103.99 o 11 1 -7 425.05 496.60 34.12 o 13 1 -7 142.59 126.89 13.77 o 15 1 -7 38.10 42.67 4.04 o 17 1 -7 115.84 80.30 44.64 o 0 2 -7 176.88 179.06 14.84 o 2 2 -7 317.19 298.74 21.71 o 4 2 -7 336.00 346.85 24.59 o 6 2 -7 820.88 862.78 54.74 o 8 2 -7 169.65 178.12 15.54 o 10 2 -7 45.38 51.90 9.27 o 12 2 -7 22.16 15.67 7.71 o 14 2 -7 194.66 226.54 9.78 o 16 2 -7 211.75 219.04 13.53 o 18 2 -7 2.20 1.44 5.93 o 1 3 -7 157.51 151.82 13.44 o 3 3 -7 555.01 606.04 39.86 o 5 3 -7 182.49 189.92 15.82 o 7 3 -7 20.06 25.58 6.73 o 9 3 -7 236.27 333.39 25.04 o 11 3 -7 89.01 120.90 11.31 o 13 3 -7 101.83 129.84 6.48 o 15 3 -7 115.23 134.38 7.36 o 17 3 -7 1.13 5.72 9.40 o 19 3 -7 15.77 13.30 8.56 o 0 4 -7 697.76 649.77 42.55 o 2 4 -7 311.33 293.27 21.74 o 4 4 -7 671.76 652.20 42.76 o 6 4 -7 389.09 400.20 28.26 o 8 4 -7 491.37 542.27 17.79 o 10 4 -7 221.77 224.66 8.91 o 12 4 -7 122.81 133.73 6.54 o 14 4 -7 102.90 109.15 7.64 o 16 4 -7 35.99 50.70 11.09 o 18 4 -7 38.00 46.63 8.35 o -1 5 -7 8.00 10.50 6.43 o 1 5 -7 505.69 525.16 35.52 o 3 5 -7 2250.15 2217.97 134.09 o 5 5 -7 123.38 142.36 6.57 o 7 5 -7 470.64 560.32 18.32 o 9 5 -7 77.91 77.06 4.89 o 11 5 -7 88.18 102.75 5.67 o 13 5 -7 75.45 68.38 6.76 o 15 5 -7 129.77 155.80 20.73 o 17 5 -7 26.66 36.59 7.30 o -4 6 -7 31.85 27.13 4.69 o -2 6 -7 1367.99 1192.22 131.27 o 0 6 -7 42.59 41.73 4.10 o 2 6 -7 595.69 627.44 36.43 o 4 6 -7 81.79 80.09 4.87 o 6 6 -7 51.49 46.60 4.13 o 8 6 -7 153.14 165.22 7.31 o 10 6 -7 97.74 120.03 6.21 o 12 6 -7 30.27 38.98 6.16 o 14 6 -7 31.20 36.96 5.73 o 16 6 -7 65.86 78.20 17.63 o -3 7 -7 168.21 157.82 7.76 o -1 7 -7 157.58 150.71 6.77 o 1 7 -7 131.25 136.12 6.44 o 3 7 -7 68.73 57.71 4.32 o 5 7 -7 426.12 467.28 15.79 o 7 7 -7 132.83 126.39 8.41 o 9 7 -7 226.77 234.51 12.49 o 11 7 -7 27.05 31.85 8.63 o 13 7 -7 102.68 119.94 9.59 o 15 7 -7 19.82 22.48 7.87 o -2 8 -7 156.38 141.01 11.24 o 0 8 -7 50.19 45.05 5.49 o 2 8 -7 859.90 873.44 35.81 o 4 8 -7 84.19 87.74 6.99 o 6 8 -7 189.23 172.78 16.29 o 8 8 -7 46.69 45.05 5.87 o 10 8 -7 15.24 14.71 4.82 o 12 8 -7 92.05 94.62 9.68 o 14 8 -7 1.46 0.96 4.75 o 1 9 -7 57.09 57.76 6.16 o 3 9 -7 9.12 4.33 4.31 o 5 9 -7 225.07 202.68 11.66 o 7 9 -7 51.12 50.40 6.03 o 9 9 -7 10.43 8.04 4.52 o 11 9 -7 48.94 53.39 6.53 o 0 10 -7 165.99 146.77 15.12 o 2 10 -7 91.49 81.88 7.00 o 4 10 -7 214.90 203.89 11.48 o 6 10 -7 182.99 164.05 10.03 o 8 10 -7 78.62 83.64 7.35 o 1 11 -7 57.27 54.93 10.32 o 3 11 -7 115.98 103.40 8.00 o 5 11 -7 12.51 7.45 4.77 o 2 0 -6 1654.03 1692.32 102.36 o 4 0 -6 3244.43 3068.42 182.58 o 6 0 -6 676.96 622.89 40.39 o 8 0 -6 1017.33 1013.80 63.60 o 10 0 -6 8793.30 9375.56 550.94 o 14 0 -6 1120.03 388.99 22.90 o 16 0 -6 67.94 57.00 7.75 o 18 0 -6 236.34 256.30 16.48 o 1 1 -6 142.05 140.03 12.20 o 3 1 -6 1937.94 1895.52 80.74 o 5 1 -6 411.86 326.56 111.65 o 7 1 -6 467.75 326.13 17.71 o 9 1 -6 328.37 380.61 27.28 o 11 1 -6 1194.87 1290.43 80.24 o 13 1 -6 20.71 17.07 12.89 o 15 1 -6 412.36 407.51 11.99 o 17 1 -6 27.19 12.07 6.37 o 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627.43 618.85 19.71 o 3 5 -6 1249.80 1217.13 36.62 o 5 5 -6 159.12 162.78 6.97 o 7 5 -6 977.47 1013.00 30.96 o 9 5 -6 139.44 136.51 6.43 o 11 5 -6 229.83 236.39 9.31 o 13 5 -6 80.44 82.53 7.33 o 15 5 -6 195.28 217.50 24.03 o 17 5 -6 13.96 17.73 7.31 o -4 6 -6 362.15 342.90 16.01 o -2 6 -6 563.32 500.52 56.47 o 0 6 -6 383.41 343.25 20.42 o 2 6 -6 88.88 86.18 4.90 o 4 6 -6 230.86 221.92 8.69 o 6 6 -6 206.63 193.61 7.92 o 8 6 -6 286.79 257.96 13.04 o 10 6 -6 362.41 355.50 17.35 o 12 6 -6 17.97 15.63 4.71 o 14 6 -6 92.87 88.37 8.46 o 16 6 -6 1.39 3.58 4.21 o -3 7 -6 98.50 94.36 8.85 o -1 7 -6 18.65 17.67 4.50 o 1 7 -6 551.36 532.57 23.00 o 3 7 -6 13.33 8.98 4.09 o 5 7 -6 134.65 127.34 12.93 o 7 7 -6 283.02 274.50 13.65 o 9 7 -6 10.68 9.28 4.39 o 11 7 -6 7.33 6.74 4.31 o 13 7 -6 2.17 2.12 4.18 o 15 7 -6 107.85 106.19 16.31 o -2 8 -6 123.25 136.19 11.14 o 0 8 -6 23.15 21.63 4.93 o 2 8 -6 70.45 65.81 6.10 o 4 8 -6 11.41 13.17 4.37 o 6 8 -6 702.84 673.34 28.47 o 8 8 -6 64.48 55.68 6.00 o 10 8 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264.78 40.85 o 10 2 -5 532.69 529.21 34.24 o 12 2 -5 1310.56 1401.39 63.47 o 14 2 -5 135.72 131.53 5.22 o 16 2 -5 63.36 69.38 7.69 o 18 2 -5 35.74 46.93 7.87 o 20 2 -5 46.03 52.74 7.84 o -1 3 -5 440.10 431.38 29.41 o 1 3 -5 130.03 125.93 11.73 o 3 3 -5 663.85 723.50 46.41 o 5 3 -5 2708.02 2834.78 179.93 o 7 3 -5 570.11 627.94 25.35 o 9 3 -5 492.72 559.56 16.84 o 11 3 -5 112.24 120.53 7.12 o 13 3 -5 182.39 181.44 12.66 o 15 3 -5 134.68 129.74 8.41 o 17 3 -5 49.31 42.68 8.39 o 19 3 -5 10.15 10.71 5.47 o 0 4 -5 1321.33 1320.72 81.36 o 2 4 -5 754.61 753.08 48.32 o 4 4 -5 1083.58 1092.93 43.22 o 6 4 -5 371.86 394.85 22.42 o 8 4 -5 118.22 96.69 5.08 o 10 4 -5 255.73 244.16 9.23 o 12 4 -5 368.78 377.79 40.11 o 14 4 -5 129.45 153.34 18.80 o 16 4 -5 13.45 19.02 6.46 o 18 4 -5 191.67 212.31 31.85 o -5 5 -5 565.61 477.91 83.74 o -3 5 -5 1002.51 929.94 124.52 o -1 5 -5 1752.40 1574.81 75.28 o 1 5 -5 280.26 250.96 9.26 o 3 5 -5 477.17 458.01 15.14 o 5 5 -5 71.19 61.00 4.12 o 7 5 -5 754.44 752.48 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