#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/15/2221548.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_2221548_Fobs loop_ _publ_author_name 'Stefa\'nska, Anita' 'Zarzecza\'nska, Dorota' 'Ossowski, Tadeusz' 'Sikorski, Artur' _publ_section_title ; Pyrazino[2,3-b]indolizine-10-carbonitrile ; _journal_coeditor_code WW2144 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o772 _journal_page_last o773 _journal_volume 65 _journal_year 2009 _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 91.260 _cell_angle_gamma 90.000 _cell_length_a 3.8515 _cell_length_b 14.1466 _cell_length_c 16.6059 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file ww2144Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' as020708 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 138.80 _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 1 0 0 6553.80 5776.65 27.95 o 2 0 0 133.64 124.89 2.23 o 3 0 0 112.10 114.15 2.83 o 1 1 0 919.02 732.62 7.58 o 2 1 0 146.79 137.49 0.93 o 3 1 0 32.93 34.35 0.59 o 4 1 0 2.22 1.29 1.79 o 1 2 0 53.08 59.41 0.92 o 2 2 0 1.90 2.02 0.45 o 3 2 0 4.09 3.58 0.51 o 4 2 0 7.82 5.55 1.47 o 1 3 0 398.36 359.26 6.08 o 2 3 0 321.06 312.41 3.65 o 3 3 0 9.18 7.25 0.53 o 4 3 0 4.00 3.18 1.12 o 0 4 0 169.29 146.40 1.90 o 1 4 0 46.23 44.34 1.92 o 2 4 0 410.87 416.87 8.42 o 3 4 0 32.16 27.65 1.36 o 4 4 0 1.78 0.64 1.39 o 1 5 0 191.55 195.99 2.58 o 2 5 0 87.31 84.73 2.40 o 3 5 0 56.91 44.51 4.86 o 4 5 0 19.19 17.11 2.07 o 0 6 0 1458.05 1551.85 7.02 o 1 6 0 114.93 115.32 1.80 o 2 6 0 110.35 115.26 2.70 o 3 6 0 2.79 2.36 0.45 o 4 6 0 0.52 0.43 2.16 o 1 7 0 413.59 467.21 3.64 o 2 7 0 24.62 23.17 0.99 o 3 7 0 16.93 11.35 1.47 o 4 7 0 6.83 7.24 3.12 o 0 8 0 1803.14 2049.80 6.51 o 1 8 0 12.46 16.04 1.28 o 2 8 0 54.51 57.60 2.07 o 3 8 0 11.31 9.45 1.36 o 4 8 0 6.64 6.00 3.75 o 1 9 0 36.55 37.31 1.16 o 2 9 0 280.18 288.45 4.14 o 3 9 0 206.73 248.04 8.60 o 0 10 0 2.14 2.63 1.57 o 1 10 0 37.72 34.33 1.44 o 2 10 0 43.55 49.28 2.01 o 3 10 0 3.05 2.80 1.48 o 1 11 0 3.22 5.11 1.57 o 2 11 0 18.07 16.19 1.44 o 3 11 0 0.54 0.44 3.49 o 0 12 0 216.31 203.13 4.65 o 1 12 0 45.37 42.35 3.85 o 2 12 0 14.58 15.89 2.07 o 3 12 0 2.20 0.96 2.60 o 1 13 0 0.38 1.94 2.29 o 2 13 0 8.03 4.26 2.05 o 0 14 0 63.12 57.08 3.82 o 1 14 0 17.03 16.68 2.65 o 2 14 0 58.35 64.74 4.05 o 1 15 0 3.17 2.50 2.76 o 2 15 0 11.35 10.62 2.53 o 0 16 0 5.11 2.31 3.52 o 1 16 0 11.03 6.39 2.84 o -4 1 1 0.18 -0.19 1.40 o -3 1 1 22.56 20.38 0.60 o -2 1 1 2.36 1.72 0.38 o -1 1 1 1527.25 1384.71 13.96 o 1 1 1 9.56 10.88 0.76 o 2 1 1 39.88 34.84 0.57 o 3 1 1 29.15 29.68 0.62 o 4 1 1 17.64 14.00 1.28 o -4 2 1 0.16 -0.48 1.32 o -3 2 1 86.33 95.87 1.74 o -2 2 1 2.32 1.59 0.37 o -1 2 1 143.60 122.67 3.31 o 0 2 1 1632.61 1683.87 14.41 o 1 2 1 5658.17 5341.27 63.95 o 2 2 1 43.21 37.66 1.05 o 3 2 1 57.29 58.93 1.12 o 4 2 1 29.72 25.74 2.27 o -4 3 1 0.02 -0.40 1.38 o -3 3 1 18.78 20.09 0.77 o -2 3 1 13.56 12.59 0.65 o -1 3 1 1440.64 1381.36 14.84 o 0 3 1 2.83 1.55 0.95 o 1 3 1 114.46 98.84 2.44 o 2 3 1 16.80 18.66 0.78 o 3 3 1 31.35 29.91 0.92 o 4 3 1 10.67 8.77 1.38 o -4 4 1 28.39 24.44 1.67 o -3 4 1 17.88 18.63 0.81 o -2 4 1 37.00 27.29 2.49 o -1 4 1 18.26 20.92 0.91 o 0 4 1 62.84 70.38 1.54 o 1 4 1 486.57 510.08 3.77 o 2 4 1 259.46 244.11 5.99 o 3 4 1 5.60 4.09 0.52 o 4 4 1 4.92 4.72 1.45 o -4 5 1 33.76 35.31 2.48 o -3 5 1 8.93 9.09 0.71 o -2 5 1 4.49 4.25 0.58 o -1 5 1 121.87 136.86 3.40 o 0 5 1 201.14 216.96 2.16 o 1 5 1 10.54 11.14 1.21 o 2 5 1 96.32 105.67 1.72 o 3 5 1 36.77 34.85 0.89 o 4 5 1 0.03 0.69 1.96 o -4 6 1 112.84 115.99 11.67 o -3 6 1 0.15 0.81 0.71 o -2 6 1 80.45 85.45 1.98 o -1 6 1 79.48 72.89 1.30 o 0 6 1 105.57 116.66 1.33 o 1 6 1 479.12 486.90 6.37 o 2 6 1 43.06 44.04 1.21 o 3 6 1 3.81 2.14 0.76 o 4 6 1 20.19 22.30 2.45 o -4 7 1 5.82 5.95 2.38 o -3 7 1 215.36 229.24 9.72 o -2 7 1 364.15 395.13 7.79 o -1 7 1 109.14 135.04 3.40 o 0 7 1 70.62 82.57 1.20 o 1 7 1 12.23 15.08 1.01 o 2 7 1 4.07 3.46 0.69 o 3 7 1 12.93 11.22 1.22 o 4 7 1 20.37 21.11 4.15 o -4 8 1 24.27 24.18 2.70 o -3 8 1 64.37 35.46 18.61 o -2 8 1 0.49 0.32 1.17 o -1 8 1 0.16 -0.48 1.21 o 0 8 1 283.71 314.89 2.37 o 1 8 1 200.78 211.08 1.96 o 2 8 1 20.17 20.03 0.91 o 3 8 1 0.64 0.29 0.73 o 4 8 1 27.03 23.08 3.59 o -3 9 1 0.44 0.08 0.93 o -2 9 1 78.60 75.19 1.69 o -1 9 1 164.30 184.60 1.80 o 0 9 1 188.72 223.33 3.37 o 1 9 1 148.04 160.97 3.09 o 2 9 1 5.45 5.73 0.98 o 3 9 1 23.16 23.08 3.59 o -3 10 1 17.24 18.69 2.58 o -2 10 1 29.04 27.82 1.49 o -1 10 1 50.44 52.18 1.85 o 0 10 1 169.24 176.82 3.48 o 1 10 1 13.59 11.19 1.32 o 2 10 1 82.38 84.42 4.15 o 3 10 1 24.19 23.05 2.69 o -3 11 1 5.29 4.99 2.48 o -2 11 1 100.82 103.79 2.11 o -1 11 1 48.91 43.89 1.83 o 0 11 1 22.50 20.47 1.54 o 1 11 1 228.26 234.43 3.96 o 2 11 1 54.98 55.19 3.85 o 3 11 1 0.13 0.70 2.40 o -3 12 1 24.45 31.78 3.19 o -2 12 1 43.38 36.51 2.04 o -1 12 1 1.03 1.10 1.77 o 0 12 1 101.99 100.74 2.76 o 1 12 1 7.65 5.50 1.50 o 2 12 1 65.97 72.63 3.48 o 3 12 1 4.21 4.86 2.69 o -2 13 1 0.03 -0.37 2.23 o -1 13 1 238.40 235.96 5.77 o 0 13 1 21.13 17.34 2.27 o 1 13 1 10.27 7.76 1.97 o 2 13 1 0.49 0.36 2.36 o -2 14 1 51.41 41.52 2.78 o -1 14 1 96.56 90.60 3.03 o 0 14 1 17.78 15.89 2.44 o 1 14 1 45.27 43.01 2.90 o 2 14 1 81.18 69.78 4.01 o -2 15 1 0.14 0.11 2.67 o -1 15 1 68.16 51.65 3.07 o 0 15 1 1.64 -0.11 2.35 o 1 15 1 0.09 -0.11 2.72 o 2 15 1 2.95 3.30 2.47 o -1 16 1 3.87 3.54 2.80 o 0 16 1 3.56 4.82 2.59 o 1 16 1 4.52 5.11 2.78 o -4 0 2 38.79 40.28 2.37 o -3 0 2 41.99 29.64 5.67 o -2 0 2 498.99 475.75 3.85 o -1 0 2 2910.86 2508.96 28.71 o 1 0 2 5538.68 5077.06 93.23 o 2 0 2 719.71 648.74 8.12 o 3 0 2 1.15 1.56 0.87 o 4 0 2 3.83 4.26 2.10 o -4 1 2 4.17 4.34 1.49 o -3 1 2 174.63 196.90 2.56 o -2 1 2 477.98 449.84 3.58 o -1 1 2 0.01 0.42 0.58 o 1 1 2 19265.21 21138.10 83.20 o 2 1 2 659.48 637.87 5.23 o 3 1 2 4.38 4.03 0.62 o 4 1 2 5.63 5.09 1.13 o -4 2 2 23.79 23.27 1.92 o -3 2 2 72.92 79.61 1.38 o -2 2 2 104.26 98.94 2.08 o -1 2 2 166.79 159.86 4.25 o 0 2 2 4243.15 4274.41 30.06 o 1 2 2 4266.21 4254.44 31.74 o 2 2 2 433.15 434.07 6.18 o 3 2 2 100.41 98.60 1.35 o 4 2 2 2.03 1.49 1.43 o -4 3 2 0.00 0.04 1.33 o -3 3 2 16.35 15.77 0.80 o -2 3 2 202.39 198.54 1.55 o -1 3 2 1030.81 1074.84 9.70 o 0 3 2 2535.57 2588.59 12.18 o 1 3 2 64.68 72.84 1.35 o 2 3 2 69.27 65.47 2.12 o 3 3 2 0.73 1.16 0.78 o 4 3 2 1.00 0.66 1.31 o -4 4 2 1.05 0.48 1.32 o -3 4 2 111.07 117.44 1.77 o -2 4 2 4.28 3.16 0.75 o -1 4 2 459.51 442.69 6.42 o 0 4 2 46.96 39.72 1.02 o 1 4 2 170.04 165.86 6.22 o 2 4 2 13.50 9.99 1.97 o 3 4 2 24.89 24.14 0.97 o 4 4 2 9.53 8.48 1.46 o -4 5 2 31.34 34.78 1.92 o -3 5 2 13.47 12.69 0.72 o -2 5 2 7.14 9.35 0.72 o -1 5 2 256.05 247.29 7.45 o 0 5 2 1085.63 1173.48 9.25 o 1 5 2 260.46 257.31 3.28 o 2 5 2 23.10 16.89 2.32 o 3 5 2 20.26 18.98 1.17 o 4 5 2 3.05 3.10 2.15 o -4 6 2 12.37 14.90 1.92 o -3 6 2 6.33 6.00 0.85 o -2 6 2 17.35 19.52 0.90 o -1 6 2 104.62 98.99 1.65 o 0 6 2 376.38 409.38 2.88 o 1 6 2 95.21 100.75 1.27 o 2 6 2 33.44 32.04 1.14 o 3 6 2 39.91 41.36 1.54 o 4 6 2 21.28 20.20 2.46 o -4 7 2 19.83 16.98 2.36 o -3 7 2 3.39 2.08 1.23 o -2 7 2 1.69 1.45 0.85 o -1 7 2 86.52 84.44 1.60 o 0 7 2 175.35 183.90 1.57 o 1 7 2 1275.96 1427.38 10.57 o 2 7 2 100.25 105.53 1.82 o 3 7 2 57.29 59.84 1.41 o 4 7 2 29.42 36.07 3.40 o -4 8 2 22.46 23.48 5.86 o -3 8 2 133.25 153.83 7.36 o -2 8 2 4.22 4.78 1.02 o -1 8 2 67.02 67.26 1.51 o 0 8 2 0.01 0.69 1.08 o 1 8 2 81.52 78.38 1.09 o 2 8 2 15.65 15.14 1.38 o 3 8 2 71.13 77.53 3.26 o 4 8 2 56.70 63.76 7.61 o -3 9 2 0.09 0.35 2.31 o -2 9 2 0.95 1.12 1.16 o -1 9 2 13.60 13.96 1.15 o 0 9 2 56.20 62.05 1.36 o 1 9 2 108.40 115.29 2.43 o 2 9 2 67.98 68.15 2.59 o 3 9 2 5.20 5.21 1.69 o -3 10 2 22.49 22.23 2.55 o -2 10 2 139.28 140.65 7.66 o -1 10 2 50.87 44.82 1.80 o 0 10 2 4.04 3.40 1.13 o 1 10 2 40.61 42.45 1.43 o 2 10 2 116.76 121.14 5.53 o 3 10 2 29.63 28.24 2.57 o -3 11 2 11.26 8.71 2.66 o -2 11 2 33.38 32.31 1.73 o -1 11 2 490.25 497.05 28.37 o 0 11 2 102.26 109.86 1.98 o 1 11 2 29.83 25.73 1.66 o 2 11 2 1.04 0.62 1.03 o 3 11 2 2.66 3.36 1.83 o -3 12 2 15.04 16.73 2.99 o -2 12 2 16.42 18.59 2.16 o -1 12 2 48.30 48.68 2.89 o 0 12 2 67.41 61.46 3.72 o 1 12 2 60.71 52.41 4.19 o 2 12 2 8.04 5.83 2.04 o 3 12 2 2.41 0.37 2.68 o -2 13 2 2.35 2.55 2.25 o -1 13 2 53.95 56.43 2.78 o 0 13 2 153.97 155.00 3.31 o 1 13 2 20.53 16.43 1.62 o 2 13 2 1.93 2.71 2.15 o -2 14 2 6.71 4.01 2.39 o -1 14 2 4.44 1.50 2.46 o 0 14 2 25.93 22.54 2.58 o 1 14 2 36.73 29.15 3.27 o 2 14 2 9.08 8.96 2.43 o -2 15 2 19.68 21.61 2.77 o -1 15 2 37.18 38.85 3.48 o 0 15 2 11.54 9.48 2.59 o 1 15 2 27.77 24.71 2.88 o 2 15 2 25.56 25.15 2.76 o -1 16 2 0.43 0.52 2.82 o 0 16 2 7.38 8.45 2.63 o 1 16 2 0.00 -0.32 4.38 o -4 1 3 0.84 0.52 1.58 o -3 1 3 30.91 28.40 2.65 o -2 1 3 148.79 132.63 3.99 o -1 1 3 70.88 62.53 1.90 o 0 1 3 151.97 127.07 3.68 o 1 1 3 8760.98 9098.32 27.77 o 2 1 3 1805.93 1757.65 13.19 o 3 1 3 12.88 13.57 0.78 o 4 1 3 9.57 6.23 1.29 o -4 2 3 0.01 -0.29 1.56 o -3 2 3 1.63 1.69 0.54 o -2 2 3 4.60 3.26 0.62 o -1 2 3 165.57 150.30 4.29 o 0 2 3 191.84 176.34 3.68 o 1 2 3 735.71 680.75 5.66 o 2 2 3 38.18 40.91 0.99 o 3 2 3 20.40 19.63 0.78 o 4 2 3 4.03 4.36 1.36 o -4 3 3 7.59 6.96 1.22 o -3 3 3 0.47 0.33 0.89 o -2 3 3 148.38 143.47 2.37 o -1 3 3 480.86 445.57 10.05 o 0 3 3 24.81 17.06 1.00 o 1 3 3 440.92 440.41 6.43 o 2 3 3 776.97 785.58 7.12 o 3 3 3 35.66 36.69 0.96 o 4 3 3 4.26 3.49 1.43 o -4 4 3 2.37 1.18 1.29 o -3 4 3 67.52 63.30 1.16 o -2 4 3 0.84 0.17 0.70 o -1 4 3 1159.69 1200.38 9.78 o 0 4 3 33.09 42.52 0.93 o 1 4 3 1365.57 1390.73 15.00 o 2 4 3 4.42 17.25 3.92 o 3 4 3 0.20 -0.37 0.95 o 4 4 3 0.37 0.22 1.31 o -4 5 3 0.00 0.86 1.33 o -3 5 3 77.80 77.31 0.92 o -2 5 3 208.34 213.30 3.93 o -1 5 3 86.51 74.37 0.98 o 0 5 3 770.22 829.89 6.61 o 1 5 3 118.41 115.05 2.98 o 2 5 3 133.67 133.44 1.43 o 3 5 3 6.54 6.15 1.08 o 4 5 3 0.01 -0.62 1.88 o -4 6 3 40.69 44.80 4.53 o -3 6 3 88.00 91.86 1.93 o -2 6 3 524.05 544.92 6.93 o -1 6 3 79.42 95.83 1.09 o 0 6 3 13.63 19.43 0.92 o 1 6 3 1.26 0.43 0.73 o 2 6 3 45.31 48.82 1.39 o 3 6 3 74.97 73.82 1.57 o 4 6 3 0.29 0.38 2.38 o -4 7 3 2.87 3.17 1.95 o -3 7 3 10.23 7.82 1.07 o -2 7 3 102.53 103.40 2.64 o -1 7 3 2.08 3.01 0.90 o 0 7 3 41.62 50.50 1.81 o 1 7 3 34.51 41.54 0.90 o 2 7 3 2.46 1.69 0.96 o 3 7 3 1.24 0.79 1.44 o 4 7 3 0.00 -1.16 3.62 o -3 8 3 72.71 77.42 3.40 o -2 8 3 95.57 103.13 3.07 o -1 8 3 216.29 234.95 1.95 o 0 8 3 459.15 520.21 4.72 o 1 8 3 239.26 257.16 2.08 o 2 8 3 0.39 0.70 0.42 o 3 8 3 45.87 50.87 2.11 o -3 9 3 51.58 63.04 2.37 o -2 9 3 169.92 177.53 4.91 o -1 9 3 56.53 62.41 1.31 o 0 9 3 123.14 129.22 1.87 o 1 9 3 249.99 259.37 6.59 o 2 9 3 0.01 0.18 0.63 o 3 9 3 20.06 18.19 2.25 o -3 10 3 0.01 0.76 2.40 o -2 10 3 103.17 101.52 2.56 o -1 10 3 366.64 363.59 9.79 o 0 10 3 9.94 10.12 1.26 o 1 10 3 167.64 175.43 6.03 o 2 10 3 68.04 67.41 3.03 o 3 10 3 16.60 12.06 1.92 o -3 11 3 10.55 10.23 2.77 o -2 11 3 16.75 19.59 1.62 o -1 11 3 1.33 -0.10 2.04 o 0 11 3 2.21 2.17 1.49 o 1 11 3 18.20 16.04 1.60 o 2 11 3 43.33 45.18 2.54 o 3 11 3 0.21 0.76 1.91 o -3 12 3 22.58 27.08 2.96 o -2 12 3 7.75 7.27 2.02 o -1 12 3 294.38 293.79 18.81 o 0 12 3 2.44 3.99 2.21 o 1 12 3 23.58 22.19 1.52 o 2 12 3 16.56 14.10 2.57 o 3 12 3 26.54 27.50 2.95 o -2 13 3 107.27 107.05 3.05 o -1 13 3 62.30 57.65 2.78 o 0 13 3 57.71 49.35 2.70 o 1 13 3 6.68 5.26 1.57 o 2 13 3 0.53 -0.16 2.17 o -2 14 3 32.23 34.76 2.69 o -1 14 3 1.72 2.33 2.46 o 0 14 3 48.14 40.46 4.79 o 1 14 3 4.37 2.85 2.59 o 2 14 3 30.05 31.70 4.07 o -1 15 3 8.87 7.31 2.60 o 0 15 3 40.08 28.65 6.28 o 1 15 3 1.30 1.75 4.10 o -1 16 3 1.30 1.04 2.85 o 0 16 3 0.02 2.93 2.67 o 1 16 3 0.36 1.80 2.92 o -4 0 4 11.99 13.12 2.45 o -3 0 4 200.36 196.77 4.63 o -2 0 4 185.64 178.83 1.29 o -1 0 4 1267.88 1042.52 49.52 o 0 0 4 3834.47 3775.96 118.77 o 1 0 4 6.21 1.65 1.41 o 2 0 4 624.18 585.34 8.78 o 3 0 4 70.62 75.70 1.30 o 4 0 4 10.55 13.64 2.80 o -4 1 4 5.22 3.75 1.73 o -3 1 4 19.35 21.41 0.92 o -2 1 4 168.27 170.50 3.99 o -1 1 4 13.16 13.85 0.50 o 0 1 4 638.71 587.55 16.69 o 1 1 4 986.62 968.20 4.82 o 2 1 4 1125.00 1112.16 10.16 o 3 1 4 4.22 3.71 0.86 o 4 1 4 16.45 13.73 1.61 o -4 2 4 3.55 2.84 1.66 o -3 2 4 44.85 43.84 1.91 o -2 2 4 8.03 8.29 0.64 o -1 2 4 16.42 12.40 0.71 o 0 2 4 54.50 54.28 1.74 o 1 2 4 476.52 464.85 4.12 o 2 2 4 396.03 383.33 6.71 o 3 2 4 32.88 30.86 0.90 o 4 2 4 0.23 -0.05 1.54 o -4 3 4 26.03 27.37 1.78 o -3 3 4 32.06 30.04 0.96 o -2 3 4 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