#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223062.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_2223062_Fobs loop_ _publ_author_name 'Ni, Lei' 'Zhu, Guo-Wei' 'Wei, Hong' _publ_section_title ; (E)-3-Dimethylamino-1-(4-pyridyl)prop-2-en-1-one ; _journal_coeditor_code HB5024 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2104 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.570 _cell_angle_gamma 90.000 _cell_length_a 5.6300 _cell_length_b 22.8500 _cell_length_c 7.8400 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file hb5024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 26.36 21.21 0.40 o 4 0 0 21.96 20.44 0.54 o 6 0 0 96.81 102.27 3.26 o 1 1 0 45.84 31.59 0.37 o 2 1 0 0.80 2.11 0.20 o 3 1 0 374.06 374.40 2.73 o 4 1 0 22.16 24.77 0.48 o 5 1 0 21.11 22.30 0.73 o 6 1 0 0.06 0.89 0.52 o 0 2 0 35.14 26.34 0.58 o 1 2 0 7336.13 7455.83 173.20 o 2 2 0 18.75 27.86 0.35 o 3 2 0 5.61 7.73 0.21 o 4 2 0 0.57 0.91 0.16 o 5 2 0 25.51 28.30 1.04 o 6 2 0 52.58 56.89 5.49 o 1 3 0 1087.04 990.06 8.18 o 2 3 0 21.51 20.49 0.42 o 3 3 0 5.61 4.39 0.19 o 4 3 0 11.01 11.18 0.34 o 5 3 0 25.80 26.03 0.81 o 6 3 0 0.00 0.60 0.51 o 0 4 0 321.72 292.01 4.99 o 1 4 0 549.39 512.70 5.00 o 2 4 0 81.32 81.54 0.82 o 3 4 0 43.15 46.56 0.57 o 4 4 0 31.79 37.37 0.72 o 5 4 0 21.43 21.73 0.75 o 6 4 0 0.08 -0.25 0.47 o 1 5 0 216.01 196.42 2.04 o 2 5 0 373.85 430.28 3.33 o 3 5 0 102.19 117.67 1.08 o 4 5 0 39.38 38.60 0.75 o 5 5 0 0.31 0.68 0.35 o 6 5 0 2.81 2.46 0.55 o 0 6 0 2721.91 2585.08 41.76 o 1 6 0 942.28 857.91 8.22 o 2 6 0 373.90 413.14 2.95 o 3 6 0 314.10 331.46 2.51 o 4 6 0 42.02 36.57 1.13 o 5 6 0 5.38 5.77 0.41 o 6 6 0 4.45 5.49 0.55 o 1 7 0 3.38 3.40 0.17 o 2 7 0 340.80 329.99 2.65 o 3 7 0 273.38 309.31 2.99 o 4 7 0 0.01 0.09 0.20 o 5 7 0 11.11 10.60 0.50 o 6 7 0 12.62 12.61 0.73 o 0 8 0 4.42 2.45 0.29 o 1 8 0 45.84 46.89 0.69 o 2 8 0 586.18 619.65 4.35 o 3 8 0 78.08 85.53 1.05 o 4 8 0 37.80 38.18 0.79 o 5 8 0 6.55 7.41 0.45 o 6 8 0 7.74 8.38 0.63 o 1 9 0 616.29 644.74 6.32 o 2 9 0 165.78 233.21 2.02 o 3 9 0 20.56 26.72 0.54 o 4 9 0 17.07 15.81 0.53 o 5 9 0 14.18 14.43 0.65 o 6 9 0 0.21 0.27 0.37 o 0 10 0 232.16 241.85 4.55 o 1 10 0 2.69 4.34 0.23 o 2 10 0 18.55 20.10 0.44 o 3 10 0 46.38 51.24 0.89 o 4 10 0 1.31 1.08 0.27 o 5 10 0 35.16 32.65 0.84 o 6 10 0 0.00 -0.34 0.34 o 1 11 0 120.28 102.62 1.80 o 2 11 0 44.93 46.38 0.64 o 3 11 0 3.04 4.30 0.32 o 4 11 0 38.60 38.19 0.85 o 5 11 0 0.08 0.19 0.32 o 0 12 0 30.46 34.59 1.19 o 1 12 0 125.45 125.51 1.76 o 2 12 0 66.22 72.42 1.05 o 3 12 0 87.93 96.02 1.36 o 4 12 0 0.52 0.58 0.30 o 5 12 0 15.45 16.94 0.75 o 1 13 0 60.33 61.91 0.98 o 2 13 0 35.60 35.28 0.71 o 3 13 0 10.35 7.91 0.48 o 4 13 0 18.42 18.13 0.79 o 5 13 0 11.54 10.35 0.64 o 0 14 0 1.19 4.21 0.61 o 1 14 0 21.87 24.37 0.58 o 2 14 0 190.94 190.84 2.13 o 3 14 0 3.83 3.59 0.33 o 4 14 0 22.84 20.81 0.67 o 5 14 0 12.83 10.28 0.84 o 1 15 0 2.12 3.05 0.26 o 2 15 0 35.35 36.18 0.76 o 3 15 0 198.85 185.75 2.22 o 4 15 0 42.82 39.63 0.92 o 5 15 0 0.51 -0.28 0.43 o 0 16 0 333.55 317.71 4.36 o 1 16 0 0.65 1.79 0.30 o 2 16 0 2.90 3.29 0.30 o 3 16 0 28.83 28.47 0.75 o 4 16 0 0.24 0.09 0.31 o 5 16 0 1.69 0.31 0.46 o 1 17 0 9.37 9.23 0.79 o 2 17 0 240.75 222.07 2.48 o 3 17 0 0.13 0.21 0.24 o 4 17 0 19.90 16.43 0.80 o 5 17 0 11.98 10.66 0.90 o 0 18 0 8.10 6.57 0.80 o 1 18 0 16.94 15.67 0.72 o 2 18 0 0.97 1.83 0.45 o 3 18 0 1.98 0.71 0.29 o 4 18 0 0.34 0.03 0.33 o 1 19 0 50.12 52.81 1.35 o 2 19 0 33.24 31.22 0.79 o 3 19 0 3.81 4.58 0.50 o 4 19 0 6.90 9.62 0.69 o 0 20 0 269.94 256.52 3.84 o 1 20 0 51.99 55.45 1.16 o 2 20 0 0.88 0.97 0.29 o 3 20 0 0.21 0.22 0.34 o 4 20 0 0.40 0.01 0.41 o 1 21 0 79.10 84.54 1.54 o 2 21 0 0.86 0.85 0.50 o 3 21 0 13.83 14.98 0.79 o 4 21 0 5.67 5.90 0.79 o 0 22 0 640.38 643.88 11.95 o 1 22 0 162.22 161.89 2.05 o 2 22 0 13.07 13.18 0.72 o 3 22 0 3.99 5.11 0.58 o 1 23 0 2.29 3.91 0.59 o 2 23 0 23.93 24.81 0.94 o 3 23 0 34.34 34.10 1.14 o 0 24 0 149.61 147.98 2.87 o 1 24 0 108.94 117.19 1.75 o 2 24 0 1.52 1.40 0.42 o 3 24 0 7.59 9.49 0.73 o 1 25 0 0.55 1.68 0.44 o 2 25 0 0.17 0.20 0.41 o 0 26 0 4.21 4.68 0.99 o 1 26 0 2.88 3.99 0.69 o 2 26 0 0.21 -0.03 0.39 o 1 27 0 0.07 0.52 0.77 o -5 0 1 81.21 78.80 1.65 o -3 0 1 0.12 0.27 0.24 o -1 0 1 109.23 98.82 1.84 o 1 0 1 4515.76 4311.74 55.63 o 3 0 1 45.73 35.71 0.58 o 5 0 1 8.48 9.16 0.97 o -6 1 1 6.34 8.28 0.74 o -5 1 1 32.77 35.60 0.75 o -4 1 1 1.20 1.63 0.15 o -3 1 1 80.51 87.84 0.82 o -2 1 1 246.72 242.90 1.77 o -1 1 1 3359.48 3174.61 41.50 o 0 1 1 592.26 599.58 7.05 o 1 1 1 0.31 -0.04 0.15 o 2 1 1 1750.94 1787.38 13.06 o 3 1 1 0.02 0.32 0.20 o 4 1 1 1.60 2.42 0.24 o 5 1 1 12.93 15.71 2.39 o 6 1 1 3.88 3.69 0.64 o -6 2 1 142.79 150.16 2.85 o -5 2 1 20.22 22.74 1.15 o -4 2 1 3.99 5.45 0.25 o -3 2 1 139.19 134.93 1.14 o -2 2 1 20.04 19.85 0.27 o -1 2 1 50.35 37.96 1.04 o 0 2 1 704.66 764.09 8.88 o 1 2 1 2382.81 2284.44 18.57 o 2 2 1 214.89 223.50 2.15 o 3 2 1 73.77 92.00 0.82 o 4 2 1 36.11 33.56 0.82 o 5 2 1 8.44 9.23 0.69 o 6 2 1 13.14 16.62 1.02 o -6 3 1 14.04 12.31 1.24 o -5 3 1 15.62 17.64 0.63 o -4 3 1 161.80 175.99 1.50 o -3 3 1 105.87 101.51 0.92 o -2 3 1 1763.57 1768.62 14.39 o -1 3 1 81.65 90.32 1.13 o 0 3 1 1607.11 1535.75 24.90 o 1 3 1 19816.93 21191.11 624.15 o 2 3 1 7.85 6.28 0.19 o 3 3 1 229.08 238.62 1.91 o 4 3 1 0.04 -0.13 0.18 o 5 3 1 10.58 11.60 0.80 o 6 3 1 14.19 15.08 1.27 o -6 4 1 0.17 0.08 0.38 o -5 4 1 78.02 80.46 1.21 o -4 4 1 2.06 1.27 0.19 o -3 4 1 91.41 104.52 1.06 o -2 4 1 365.99 416.30 3.85 o -1 4 1 353.19 352.07 4.26 o 0 4 1 1290.27 1237.39 11.68 o 1 4 1 4371.48 4104.34 96.35 o 2 4 1 87.26 84.01 0.96 o 3 4 1 3.68 3.05 0.21 o 4 4 1 117.41 119.94 1.36 o 5 4 1 1.98 2.05 0.37 o 6 4 1 1.58 2.85 0.61 o -6 5 1 21.14 21.10 0.82 o -5 5 1 148.17 149.11 1.84 o -4 5 1 13.00 16.10 0.40 o -3 5 1 22.98 23.45 0.41 o -2 5 1 0.02 0.08 0.08 o -1 5 1 729.00 741.00 7.11 o 0 5 1 7628.42 7133.51 357.69 o 1 5 1 5.33 3.96 0.38 o 2 5 1 194.52 210.27 2.00 o 3 5 1 37.16 49.39 0.77 o 4 5 1 39.04 44.64 1.10 o 5 5 1 0.00 -0.16 0.28 o 6 5 1 10.65 11.52 0.87 o -6 6 1 10.23 10.46 0.82 o -5 6 1 21.46 24.20 0.73 o -4 6 1 58.87 62.47 0.97 o -3 6 1 328.80 329.45 3.63 o -2 6 1 81.76 95.34 1.17 o -1 6 1 67.66 58.73 0.81 o 0 6 1 110.11 106.24 1.24 o 1 6 1 106.59 119.12 1.45 o 2 6 1 371.73 398.11 4.20 o 3 6 1 120.82 135.16 1.42 o 4 6 1 9.84 7.46 0.35 o 5 6 1 1.95 2.30 0.39 o 6 6 1 1.42 0.85 0.52 o -6 7 1 0.06 -0.19 0.33 o -5 7 1 2.45 2.09 0.30 o -4 7 1 248.94 254.59 2.64 o -3 7 1 20.62 21.30 0.44 o -2 7 1 18.96 22.43 0.44 o -1 7 1 0.44 0.13 0.11 o 0 7 1 348.39 369.00 3.22 o 1 7 1 49.67 50.37 0.79 o 2 7 1 0.80 1.32 0.20 o 3 7 1 8.25 7.81 0.44 o 4 7 1 42.41 42.48 0.76 o 5 7 1 0.41 0.50 0.32 o 6 7 1 1.39 2.38 1.04 o -6 8 1 3.43 3.91 0.86 o -5 8 1 8.05 9.07 0.53 o -4 8 1 6.55 8.46 0.67 o -3 8 1 15.04 21.32 0.45 o -2 8 1 82.88 84.13 0.99 o -1 8 1 53.64 55.83 0.62 o 0 8 1 19.61 18.47 0.30 o 1 8 1 35.22 32.00 0.80 o 2 8 1 63.68 53.10 1.04 o 3 8 1 6.39 6.23 0.33 o 4 8 1 4.21 5.09 0.33 o 5 8 1 0.01 0.34 0.32 o -6 9 1 0.39 1.06 0.72 o -5 9 1 0.06 0.25 0.32 o -4 9 1 10.21 12.25 0.53 o -3 9 1 9.97 10.68 0.52 o -2 9 1 652.08 690.85 5.25 o -1 9 1 1299.89 1390.98 10.11 o 0 9 1 33.58 33.80 0.45 o 1 9 1 405.68 397.60 3.49 o 2 9 1 450.74 447.03 4.72 o 3 9 1 0.06 0.90 0.49 o 4 9 1 33.32 36.34 0.73 o 5 9 1 15.69 13.91 0.68 o -6 10 1 1.64 1.52 0.49 o -5 10 1 9.23 9.95 0.56 o -4 10 1 0.10 0.14 0.24 o -3 10 1 50.07 59.10 1.07 o -2 10 1 232.77 300.97 2.52 o -1 10 1 312.77 328.61 2.65 o 0 10 1 49.54 44.99 0.56 o 1 10 1 73.90 66.76 0.80 o 2 10 1 0.48 0.35 0.25 o 3 10 1 39.29 38.76 0.81 o 4 10 1 3.21 4.06 0.34 o 5 10 1 5.52 5.38 0.44 o -6 11 1 2.18 2.36 0.57 o -5 11 1 0.16 -0.11 0.38 o -4 11 1 27.83 26.29 0.83 o -3 11 1 3.90 6.25 0.50 o -2 11 1 112.60 139.86 1.38 o -1 11 1 674.10 759.70 5.73 o 0 11 1 40.18 47.47 0.60 o 1 11 1 63.87 64.06 0.80 o 2 11 1 12.56 17.15 0.70 o 3 11 1 40.82 36.52 0.77 o 4 11 1 1.44 1.57 0.26 o 5 11 1 46.34 44.54 1.21 o -6 12 1 0.24 0.17 0.49 o -5 12 1 0.09 0.70 0.44 o -4 12 1 0.67 0.93 0.31 o -3 12 1 0.38 1.40 0.84 o -2 12 1 816.44 858.03 6.52 o -1 12 1 139.41 160.93 1.51 o 0 12 1 69.01 69.14 0.80 o 1 12 1 64.82 54.70 0.83 o 2 12 1 3.60 4.28 0.41 o 3 12 1 66.20 72.23 1.37 o 4 12 1 18.23 17.27 0.55 o 5 12 1 0.38 1.46 0.30 o -5 13 1 0.16 0.89 0.50 o -4 13 1 0.82 0.25 0.38 o -3 13 1 38.09 35.05 0.85 o -2 13 1 394.06 421.95 3.46 o -1 13 1 32.27 26.22 0.48 o 0 13 1 60.49 57.22 0.73 o 1 13 1 360.11 364.12 3.34 o 2 13 1 37.08 33.32 1.00 o 3 13 1 49.51 41.81 1.03 o 4 13 1 3.69 3.68 0.38 o 5 13 1 0.89 1.35 0.35 o -5 14 1 5.36 5.49 0.67 o -4 14 1 13.45 13.99 1.26 o -3 14 1 1.39 0.25 0.23 o -2 14 1 2.37 5.80 0.27 o -1 14 1 156.60 160.57 1.56 o 0 14 1 35.45 31.64 0.53 o 1 14 1 25.10 20.54 0.44 o 2 14 1 7.49 6.94 0.52 o 3 14 1 4.89 4.99 0.44 o 4 14 1 3.53 2.78 0.38 o 5 14 1 1.34 1.28 0.35 o -5 15 1 23.29 26.62 1.43 o -4 15 1 35.94 34.53 1.88 o -3 15 1 33.65 28.70 1.09 o -2 15 1 2.39 2.37 0.24 o -1 15 1 3.86 5.85 0.31 o 0 15 1 34.20 33.62 0.56 o 1 15 1 0.99 0.38 0.24 o 2 15 1 30.15 29.07 0.99 o 3 15 1 26.34 26.14 0.74 o 4 15 1 33.87 32.74 0.87 o 5 15 1 8.07 7.67 0.72 o -5 16 1 13.65 14.01 1.29 o -4 16 1 13.57 10.92 1.37 o -3 16 1 33.71 36.76 1.27 o -2 16 1 2.40 5.06 0.32 o -1 16 1 59.02 58.84 0.82 o 0 16 1 18.74 20.45 0.45 o 1 16 1 41.07 40.62 1.06 o 2 16 1 7.81 7.55 1.29 o 3 16 1 2.96 2.56 0.35 o 4 16 1 3.02 3.43 0.40 o 5 16 1 1.69 1.99 0.40 o -5 17 1 29.57 28.62 1.31 o -4 17 1 46.18 43.85 2.07 o -3 17 1 16.03 13.50 0.81 o -2 17 1 16.23 16.07 1.14 o -1 17 1 20.23 24.53 0.52 o 0 17 1 201.92 194.79 1.87 o 1 17 1 68.50 64.57 1.20 o 2 17 1 5.28 5.12 1.06 o 3 17 1 17.56 15.24 0.55 o 4 17 1 0.36 0.42 0.31 o -5 18 1 0.02 0.12 0.53 o -4 18 1 5.29 5.90 0.70 o -3 18 1 106.28 101.86 2.29 o -2 18 1 56.31 51.22 1.15 o -1 18 1 56.45 58.15 0.85 o 0 18 1 366.08 358.99 3.08 o 1 18 1 10.48 11.01 0.70 o 2 18 1 5.11 4.13 0.54 o 3 18 1 9.25 7.17 0.48 o 4 18 1 22.39 21.96 0.77 o -4 19 1 24.02 21.88 1.14 o -3 19 1 0.50 0.51 0.42 o -2 19 1 1.12 1.35 0.33 o -1 19 1 2.93 4.01 0.31 o 0 19 1 46.93 49.39 0.80 o 1 19 1 457.20 457.30 6.30 o 2 19 1 50.53 50.22 1.43 o 3 19 1 7.29 7.37 0.50 o 4 19 1 0.02 0.02 0.32 o -4 20 1 1.79 1.41 0.55 o -3 20 1 5.89 5.94 0.69 o -2 20 1 3.21 3.06 0.40 o -1 20 1 93.56 91.12 1.56 o 0 20 1 6.92 8.40 0.45 o 1 20 1 260.55 266.95 4.16 o 2 20 1 2.32 3.24 0.50 o 3 20 1 45.30 41.58 1.15 o 4 20 1 24.41 22.27 0.97 o -4 21 1 1.44 1.58 0.57 o -3 21 1 0.17 -0.11 0.42 o -2 21 1 0.11 -0.14 0.27 o -1 21 1 97.90 93.51 1.74 o 0 21 1 148.65 157.60 1.98 o 1 21 1 52.61 52.03 3.57 o 2 21 1 18.76 18.68 0.92 o 3 21 1 1.69 0.93 0.35 o -4 22 1 0.23 0.49 0.52 o -3 22 1 0.48 0.06 0.65 o -2 22 1 0.96 0.92 0.45 o -1 22 1 2.06 2.88 0.36 o 0 22 1 69.34 77.89 1.52 o 1 22 1 20.30 18.94 0.97 o 2 22 1 0.04 1.83 1.38 o 3 22 1 4.99 3.98 0.54 o -3 23 1 12.35 11.65 0.92 o -2 23 1 2.51 2.75 0.57 o -1 23 1 0.94 0.55 0.30 o 0 23 1 7.33 9.16 0.59 o 1 23 1 19.32 18.38 0.97 o 2 23 1 40.57 42.82 1.04 o 3 23 1 2.82 3.50 0.55 o -3 24 1 0.55 1.35 0.58 o -2 24 1 0.30 -0.05 0.44 o -1 24 1 0.48 -0.28 0.42 o 0 24 1 0.92 0.96 0.46 o 1 24 1 4.24 4.05 0.60 o 2 24 1 19.40 19.38 1.10 o -2 25 1 30.50 30.76 1.34 o -1 25 1 0.55 0.78 0.53 o 0 25 1 58.93 57.17 1.70 o 1 25 1 84.17 91.33 2.17 o 2 25 1 40.62 45.91 4.52 o -2 26 1 7.12 8.00 1.26 o -1 26 1 2.38 2.24 0.60 o 0 26 1 0.88 1.35 0.76 o 1 26 1 37.29 40.27 2.64 o -1 27 1 0.20 -0.38 0.86 o 0 27 1 35.27 37.21 1.98 o 1 27 1 22.56 22.13 2.96 o -6 0 2 22.26 23.12 1.40 o -4 0 2 155.64 150.40 1.88 o -2 0 2 1.75 4.81 0.34 o 0 0 2 116.02 119.42 1.61 o 2 0 2 824.01 772.72 9.32 o 4 0 2 142.39 142.51 3.62 o -6 1 2 4.63 4.99 0.64 o -5 1 2 71.58 77.76 0.90 o -4 1 2 40.17 43.52 0.57 o -3 1 2 247.78 263.58 1.99 o -2 1 2 180.76 208.53 5.11 o -1 1 2 468.55 442.76 4.29 o 0 1 2 413.32 394.43 3.36 o 1 1 2 19.55 13.81 0.31 o 2 1 2 86.32 80.72 1.15 o 3 1 2 21.16 25.75 0.49 o 4 1 2 26.56 28.69 0.80 o 5 1 2 22.53 23.13 1.04 o -6 2 2 0.16 -0.12 0.36 o -5 2 2 91.17 95.87 1.15 o -4 2 2 201.49 213.31 1.75 o -3 2 2 32.54 30.98 0.51 o -2 2 2 1105.40 1131.42 9.28 o -1 2 2 480.06 423.27 4.13 o 0 2 2 4304.74 4275.03 39.97 o 1 2 2 107.25 104.56 1.11 o 2 2 2 7.79 7.21 0.36 o 3 2 2 64.37 67.88 0.76 o 4 2 2 9.33 9.20 0.41 o 5 2 2 0.93 0.32 0.39 o -6 3 2 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