#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016797.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_2016797_Fobs loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' 'Parsons, Simon' _publ_section_title ; Azetidine, pyrrolidine and hexamethyleneimine at 170K ; _journal_coeditor_code FA3160 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o543 _journal_page_last o546 _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 110.451 _cell_angle_gamma 90.000 _cell_length_a 8.6753 _cell_length_b 5.2078 _cell_length_c 10.7108 _exptl_crystal_F_000 160.00 _reflns_d_resolution_high 0.8088 _[local]_cod_data_source_file fa3160IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab0503 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 54.80 _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 2 0 0 2456.74 2263.22 49.67 o 3 0 0 18.28 18.07 0.33 o 4 0 0 65.99 67.25 1.01 o 5 0 0 82.10 83.32 1.69 o 6 0 0 7.17 6.61 0.33 o 7 0 0 18.61 16.54 0.58 o 8 0 0 2.15 2.37 0.34 o 9 0 0 28.07 27.68 1.09 o 1 1 0 1445.68 1412.75 12.65 o 2 1 0 598.34 606.62 5.82 o 3 1 0 1.71 2.13 0.08 o 4 1 0 94.52 93.24 1.10 o 5 1 0 91.99 88.48 1.10 o 6 1 0 0.20 0.26 0.16 o 7 1 0 56.51 57.78 0.99 o 8 1 0 3.19 3.25 0.33 o 9 1 0 2.49 2.85 0.36 o 0 2 0 191.90 181.76 3.99 o 1 2 0 956.28 957.90 9.24 o 2 2 0 21.31 23.56 0.26 o 3 2 0 777.09 834.27 8.46 o 4 2 0 18.15 16.94 0.28 o 5 2 0 15.19 16.64 0.34 o 6 2 0 121.84 111.59 1.94 o 7 2 0 1.78 1.69 0.27 o 8 2 0 17.24 16.84 0.65 o 9 2 0 0.99 1.43 0.49 o 1 3 0 97.86 90.14 0.96 o 2 3 0 110.43 122.58 1.33 o 3 3 0 4.03 3.85 0.13 o 4 3 0 125.55 122.93 1.68 o 5 3 0 6.05 5.49 0.28 o 6 3 0 18.23 15.37 0.53 o 7 3 0 2.05 2.60 0.34 o 8 3 0 8.74 10.70 1.01 o 0 4 0 254.89 245.29 6.17 o 1 4 0 0.45 0.49 0.12 o 2 4 0 39.68 40.48 0.60 o 3 4 0 9.80 8.21 0.20 o 4 4 0 3.36 4.57 0.18 o 5 4 0 25.41 22.84 0.39 o 6 4 0 1.75 1.93 0.27 o 7 4 0 2.66 4.17 0.35 o 1 5 0 2.00 2.49 0.46 o 2 5 0 18.13 17.50 0.44 o 3 5 0 4.48 3.04 0.21 o 4 5 0 0.04 -0.03 0.16 o 5 5 0 6.50 9.11 0.29 o 6 5 0 2.44 2.80 0.34 o 0 6 0 0.24 -0.77 0.77 o 1 6 0 2.36 2.43 0.57 o 2 6 0 0.57 0.83 0.21 o 3 6 0 0.95 1.36 0.27 o -10 1 1 0.04 0.07 0.51 o -9 1 1 0.12 -0.30 0.30 o -8 1 1 14.12 13.06 0.47 o -7 1 1 12.79 13.19 0.37 o -6 1 1 3.06 4.94 0.21 o -5 1 1 0.48 0.59 0.11 o -4 1 1 19.15 21.85 0.31 o -3 1 1 250.63 275.66 2.94 o -2 1 1 870.46 842.64 8.51 o -1 1 1 853.23 851.57 8.81 o 0 1 1 573.31 600.84 7.82 o 1 1 1 2582.81 2519.48 20.38 o 2 1 1 296.31 308.65 3.10 o 3 1 1 54.33 55.72 0.80 o 4 1 1 20.45 18.05 0.29 o 5 1 1 13.72 13.95 0.30 o 6 1 1 0.12 -0.16 0.16 o 7 1 1 49.31 47.43 0.86 o 8 1 1 25.89 23.53 0.65 o 9 1 1 0.49 0.80 0.36 o -9 2 1 1.37 1.69 0.38 o -8 2 1 2.57 2.46 0.37 o -7 2 1 0.26 0.35 0.23 o -6 2 1 59.86 59.06 0.97 o -5 2 1 1.64 1.91 0.13 o -4 2 1 72.59 76.54 1.02 o -3 2 1 5.95 4.98 0.12 o -2 2 1 109.07 107.41 1.13 o -1 2 1 0.90 0.34 0.05 o 0 2 1 0.71 1.10 0.05 o 1 2 1 48.94 52.59 0.66 o 2 2 1 3.74 3.93 0.10 o 3 2 1 0.01 -0.07 0.07 o 4 2 1 19.00 19.46 0.53 o 5 2 1 43.24 37.42 0.60 o 6 2 1 0.02 0.11 0.24 o 7 2 1 14.30 13.48 0.53 o 8 2 1 0.36 -0.05 0.35 o 9 2 1 0.10 0.73 0.81 o -9 3 1 2.49 3.58 0.57 o -8 3 1 0.40 0.32 0.30 o -7 3 1 34.00 34.27 0.94 o -6 3 1 4.91 6.00 0.26 o -5 3 1 43.97 40.00 0.59 o -4 3 1 0.31 0.50 0.11 o -3 3 1 0.25 0.02 0.06 o -2 3 1 234.14 239.49 2.51 o -1 3 1 72.54 65.46 0.71 o 0 3 1 17.86 14.83 0.25 o 1 3 1 171.65 173.39 1.75 o 2 3 1 112.96 121.37 1.96 o 3 3 1 5.07 5.96 0.16 o 4 3 1 0.04 0.26 0.16 o 5 3 1 4.61 3.79 0.24 o 6 3 1 12.00 12.66 0.46 o 7 3 1 14.49 13.17 0.63 o 8 3 1 5.71 5.74 0.57 o -8 4 1 2.78 4.38 0.93 o -7 4 1 24.36 26.59 0.66 o -6 4 1 4.61 5.03 0.27 o -5 4 1 2.61 1.47 0.16 o -4 4 1 0.24 0.11 0.12 o -3 4 1 21.67 19.31 0.36 o -2 4 1 5.50 6.00 0.29 o -1 4 1 13.39 12.91 0.26 o 0 4 1 45.58 40.58 0.65 o 1 4 1 13.54 11.86 0.26 o 2 4 1 0.57 0.85 0.11 o 3 4 1 5.18 5.52 0.29 o 4 4 1 28.24 24.65 0.46 o 5 4 1 4.02 3.19 0.20 o 6 4 1 0.39 1.18 0.32 o 7 4 1 1.35 1.79 0.39 o -6 5 1 2.88 5.38 0.37 o -5 5 1 0.05 0.00 0.19 o -4 5 1 9.94 8.19 0.24 o -3 5 1 0.15 0.30 0.14 o -2 5 1 3.40 2.84 0.31 o -1 5 1 35.08 35.27 1.18 o 0 5 1 2.64 2.32 0.46 o 1 5 1 34.43 32.82 0.73 o 2 5 1 8.92 9.70 0.25 o 3 5 1 2.64 3.73 0.23 o 4 5 1 0.04 0.25 0.20 o 5 5 1 0.32 0.58 0.24 o 6 5 1 1.16 0.96 0.62 o -3 6 1 3.28 4.39 0.39 o -2 6 1 0.65 1.32 0.80 o -1 6 1 8.63 8.99 1.03 o 0 6 1 5.09 6.02 0.64 o 1 6 1 4.68 3.43 0.61 o 2 6 1 0.56 0.82 0.24 o 3 6 1 5.19 4.63 0.33 o -10 0 2 1.81 2.70 0.81 o -9 0 2 5.03 5.61 0.47 o -8 0 2 16.58 16.51 0.60 o -7 0 2 1.67 0.63 0.27 o -6 0 2 117.40 125.73 2.46 o -5 0 2 282.16 284.20 4.05 o -4 0 2 36.83 42.47 0.61 o -3 0 2 136.84 144.32 1.91 o -2 0 2 0.68 0.48 0.06 o -1 0 2 3002.99 2798.11 29.98 o 0 0 2 677.10 662.05 6.53 o 1 0 2 1196.53 1145.54 13.99 o 2 0 2 2.96 3.53 0.12 o 3 0 2 1.14 1.10 0.13 o 4 0 2 135.43 136.31 2.25 o 5 0 2 1.58 2.63 0.53 o 6 0 2 12.75 13.22 0.49 o 7 0 2 24.68 25.94 0.75 o 8 0 2 83.42 93.54 2.46 o 9 0 2 29.32 27.17 1.58 o -10 1 2 0.10 -0.05 0.51 o -9 1 2 4.95 4.40 0.33 o -8 1 2 1.33 1.78 0.28 o -7 1 2 0.64 0.38 0.19 o -6 1 2 9.69 10.97 0.27 o -5 1 2 0.61 0.97 0.12 o -4 1 2 21.51 17.38 0.25 o -3 1 2 49.32 54.01 0.53 o -2 1 2 20.83 19.82 0.19 o -1 1 2 0.26 0.31 0.06 o 0 1 2 819.53 816.83 5.75 o 1 1 2 365.84 373.97 2.88 o 2 1 2 280.58 298.77 2.91 o 3 1 2 150.96 156.61 2.11 o 4 1 2 3.05 1.79 0.13 o 5 1 2 9.74 10.46 0.29 o 6 1 2 68.63 65.56 1.00 o 7 1 2 3.71 3.97 0.33 o 8 1 2 12.82 12.66 0.49 o 9 1 2 8.87 7.57 0.68 o -9 2 2 3.63 3.25 0.36 o -8 2 2 5.99 6.20 0.32 o -7 2 2 8.12 8.54 0.46 o -6 2 2 74.15 72.21 0.98 o -5 2 2 20.95 22.63 0.31 o -4 2 2 35.87 38.60 0.43 o -3 2 2 8.34 6.73 0.15 o -2 2 2 321.60 336.45 3.15 o -1 2 2 38.58 35.53 0.37 o 0 2 2 277.91 276.07 2.19 o 1 2 2 149.87 157.89 1.31 o 2 2 2 450.54 467.29 4.08 o 3 2 2 45.42 47.56 0.58 o 4 2 2 39.92 45.44 0.77 o 5 2 2 87.23 84.13 2.53 o 6 2 2 29.47 29.55 0.68 o 7 2 2 31.13 29.73 1.16 o 8 2 2 4.99 5.21 0.44 o -9 3 2 3.42 3.17 0.55 o -8 3 2 8.15 7.50 0.39 o -7 3 2 1.31 0.87 0.26 o -6 3 2 3.16 2.57 0.21 o -5 3 2 25.61 22.90 0.37 o -4 3 2 0.80 0.72 0.11 o -3 3 2 83.17 84.81 0.77 o -2 3 2 53.62 50.81 0.62 o -1 3 2 136.42 131.90 1.34 o 0 3 2 27.61 27.97 0.33 o 1 3 2 10.74 9.51 0.15 o 2 3 2 38.63 37.08 0.55 o 3 3 2 68.73 70.91 0.93 o 4 3 2 50.98 52.89 0.99 o 5 3 2 51.81 51.55 0.89 o 6 3 2 8.33 8.57 0.40 o 7 3 2 0.69 1.39 0.44 o 8 3 2 1.21 0.82 0.52 o -8 4 2 0.32 -0.06 0.44 o -7 4 2 3.25 2.98 0.32 o -6 4 2 29.48 25.92 0.53 o -5 4 2 5.70 6.72 0.21 o -4 4 2 18.10 15.35 0.28 o -3 4 2 4.31 4.60 0.15 o -2 4 2 16.53 16.54 0.30 o -1 4 2 92.85 89.82 1.02 o 0 4 2 63.16 59.64 0.98 o 1 4 2 0.49 0.70 0.10 o 2 4 2 1.41 1.46 0.26 o 3 4 2 31.24 32.74 0.52 o 4 4 2 28.14 29.59 0.53 o 5 4 2 1.83 1.86 0.26 o 6 4 2 0.80 0.83 0.32 o 7 4 2 1.10 1.95 0.56 o -6 5 2 5.97 7.42 0.33 o -5 5 2 2.27 2.82 0.22 o -4 5 2 0.18 1.40 0.44 o -3 5 2 0.07 0.06 0.14 o -2 5 2 0.28 0.19 0.16 o -1 5 2 17.79 15.95 0.55 o 0 5 2 6.03 7.61 0.77 o 1 5 2 57.25 56.98 0.85 o 2 5 2 28.94 30.05 0.51 o 3 5 2 6.03 8.10 0.56 o 4 5 2 1.55 1.75 0.23 o 5 5 2 0.90 0.72 0.33 o -3 6 2 0.19 0.15 0.24 o -2 6 2 3.22 2.48 0.40 o -1 6 2 0.07 -0.30 0.70 o 0 6 2 29.61 30.05 2.18 o 1 6 2 6.84 8.36 0.42 o 2 6 2 12.66 12.90 0.57 o -10 1 3 2.12 1.89 0.45 o -9 1 3 0.00 -0.04 0.25 o -8 1 3 36.24 35.63 0.65 o -7 1 3 75.41 69.26 0.91 o -6 1 3 0.38 0.65 0.12 o -5 1 3 363.54 366.04 3.74 o -4 1 3 458.25 477.87 4.86 o -3 1 3 29.19 34.07 0.34 o -2 1 3 88.64 89.91 0.75 o -1 1 3 70.00 68.58 0.52 o 0 1 3 100.19 99.46 0.77 o 1 1 3 257.40 261.77 2.15 o 2 1 3 52.37 65.13 0.71 o 3 1 3 3.54 4.31 0.15 o 4 1 3 0.12 0.37 0.15 o 5 1 3 10.68 11.29 0.47 o 6 1 3 35.20 32.17 0.64 o 7 1 3 24.11 23.55 0.63 o 8 1 3 0.27 0.38 0.34 o -10 2 3 0.40 -0.06 0.55 o -9 2 3 2.53 2.95 0.38 o -8 2 3 0.14 -0.02 0.25 o -7 2 3 2.99 3.45 0.21 o -6 2 3 1.37 2.17 0.17 o -5 2 3 12.76 13.99 0.24 o -4 2 3 9.80 10.28 0.18 o -3 2 3 68.15 64.54 0.64 o -2 2 3 26.82 33.98 0.30 o -1 2 3 27.06 25.30 0.22 o 0 2 3 47.83 56.85 0.46 o 1 2 3 21.50 21.63 0.23 o 2 2 3 152.01 159.57 1.62 o 3 2 3 72.82 77.03 1.03 o 4 2 3 2.30 3.05 0.23 o 5 2 3 6.50 8.05 0.33 o 6 2 3 0.71 0.80 0.28 o 7 2 3 0.02 0.03 0.34 o 8 2 3 0.15 0.15 0.51 o -9 3 3 0.37 0.45 0.50 o -8 3 3 9.54 8.89 0.44 o -7 3 3 53.45 56.73 1.10 o -6 3 3 14.51 16.21 0.40 o -5 3 3 84.02 83.70 1.04 o -4 3 3 3.00 2.05 0.15 o -3 3 3 25.42 25.27 0.32 o -2 3 3 9.20 8.16 0.15 o -1 3 3 24.61 19.15 0.22 o 0 3 3 0.00 0.02 0.06 o 1 3 3 126.18 135.19 1.33 o 2 3 3 98.61 97.88 1.19 o 3 3 3 17.01 17.23 0.36 o 4 3 3 13.93 14.11 0.49 o 5 3 3 0.63 1.33 0.28 o 6 3 3 13.38 11.36 0.78 o 7 3 3 7.70 6.50 0.57 o -8 4 3 11.44 11.02 0.54 o -7 4 3 0.75 0.66 0.28 o -6 4 3 2.96 3.40 0.24 o -5 4 3 8.28 8.83 0.24 o -4 4 3 0.89 0.69 0.13 o -3 4 3 0.63 0.33 0.12 o -2 4 3 40.19 37.31 0.52 o -1 4 3 51.92 49.78 0.73 o 0 4 3 112.32 102.12 1.32 o 1 4 3 21.27 19.00 0.34 o 2 4 3 34.77 35.64 0.65 o 3 4 3 11.37 12.30 0.32 o 4 4 3 1.89 0.94 0.27 o 5 4 3 6.35 6.65 0.40 o 6 4 3 1.51 0.82 0.36 o -6 5 3 1.62 1.89 0.28 o -5 5 3 2.81 2.99 0.22 o -4 5 3 19.88 22.33 0.41 o -3 5 3 10.99 10.60 0.26 o -2 5 3 2.47 2.91 0.20 o -1 5 3 54.11 54.09 1.12 o 0 5 3 37.41 35.82 0.72 o 1 5 3 62.58 63.41 1.03 o 2 5 3 0.02 0.22 0.20 o 3 5 3 0.66 0.37 0.27 o 4 5 3 3.98 5.77 0.44 o 5 5 3 4.50 4.48 0.41 o -3 6 3 5.70 7.52 0.36 o -2 6 3 9.07 8.98 0.57 o -1 6 3 3.20 3.57 0.37 o 0 6 3 1.59 1.28 0.34 o 1 6 3 5.43 6.07 0.37 o 2 6 3 14.76 17.76 0.99 o -10 0 4 0.60 0.19 0.64 o -9 0 4 63.80 58.74 1.46 o -8 0 4 13.18 14.20 0.74 o -7 0 4 158.84 150.07 2.58 o -6 0 4 78.22 85.31 1.51 o -5 0 4 13.47 13.83 0.31 o -4 0 4 292.09 281.19 3.69 o -3 0 4 759.82 814.54 10.54 o -2 0 4 179.20 180.92 2.22 o -1 0 4 9.74 10.97 0.18 o 0 0 4 634.62 645.84 7.78 o 1 0 4 72.16 73.20 0.94 o 2 0 4 103.80 101.17 1.52 o 3 0 4 273.50 297.90 4.92 o 4 0 4 11.21 11.21 0.44 o 5 0 4 2.00 4.49 0.33 o 6 0 4 0.33 0.45 0.55 o 7 0 4 35.18 36.65 1.24 o 8 0 4 21.99 21.88 1.38 o -10 1 4 14.87 14.31 0.56 o -9 1 4 1.00 1.21 0.30 o -8 1 4 21.13 20.64 0.47 o -7 1 4 30.71 28.01 0.46 o -6 1 4 1.09 1.20 0.13 o -5 1 4 41.12 39.96 0.50 o -4 1 4 19.22 17.55 0.27 o -3 1 4 0.33 0.32 0.06 o -2 1 4 113.63 114.83 0.98 o -1 1 4 45.73 53.24 0.44 o 0 1 4 57.29 64.34 0.54 o 1 1 4 33.17 36.65 0.39 o 2 1 4 36.81 33.41 0.37 o 3 1 4 16.71 19.09 0.38 o 4 1 4 3.63 4.53 0.24 o 5 1 4 5.55 6.31 0.29 o 6 1 4 0.15 0.25 0.30 o 7 1 4 4.41 3.67 0.36 o 8 1 4 6.30 7.23 0.56 o -10 2 4 4.24 4.99 0.61 o -9 2 4 0.95 1.06 0.29 o -8 2 4 5.84 5.49 0.30 o -7 2 4 34.88 36.05 0.63 o -6 2 4 241.74 230.01 2.89 o -5 2 4 4.11 4.41 0.14 o -4 2 4 285.31 280.04 2.87 o -3 2 4 19.59 19.43 0.22 o -2 2 4 0.11 -0.02 0.05 o -1 2 4 17.90 20.76 0.20 o 0 2 4 80.06 84.80 0.67 o 1 2 4 4.37 3.34 0.09 o 2 2 4 119.81 129.80 1.34 o 3 2 4 51.42 47.77 0.64 o 4 2 4 20.45 21.47 0.48 o 5 2 4 0.30 0.45 0.24 o 6 2 4 21.23 20.81 0.69 o 7 2 4 3.94 3.14 0.41 o -9 3 4 0.07 1.06 0.49 o -8 3 4 2.28 2.64 0.32 o -7 3 4 3.07 2.47 0.27 o -6 3 4 1.19 1.47 0.20 o -5 3 4 8.90 8.73 0.22 o -4 3 4 15.53 14.21 0.34 o -3 3 4 28.48 29.73 0.46 o -2 3 4 2.18 2.81 0.09 o -1 3 4 2.08 3.03 0.10 o 0 3 4 62.76 60.37 0.66 o 1 3 4 37.65 36.27 0.47 o 2 3 4 0.77 0.36 0.14 o 3 3 4 43.41 45.19 0.71 o 4 3 4 12.98 12.70 0.50 o 5 3 4 12.49 13.32 0.54 o 6 3 4 0.09 0.28 0.36 o 7 3 4 6.82 6.55 0.62 o -8 4 4 0.06 -0.31 0.36 o -7 4 4 14.28 15.65 0.51 o -6 4 4 8.65 10.86 0.34 o -5 4 4 1.51 1.27 0.16 o -4 4 4 3.95 4.50 0.17 o -3 4 4 17.26 15.05 0.37 o -2 4 4 3.87 4.45 0.17 o -1 4 4 4.90 5.66 0.21 o 0 4 4 15.90 14.69 0.30 o 1 4 4 0.83 0.84 0.15 o 2 4 4 53.38 51.92 0.91 o 3 4 4 28.36 29.96 0.75 o 4 4 4 2.91 2.94 0.47 o 5 4 4 1.47 1.10 0.35 o 6 4 4 0.92 0.47 0.49 o -6 5 4 0.30 0.48 0.26 o -5 5 4 4.69 3.80 0.25 o -4 5 4 1.73 1.58 0.19 o -3 5 4 0.28 0.26 0.16 o -2 5 4 7.83 7.93 0.26 o -1 5 4 0.02 0.05 0.23 o 0 5 4 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