#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211808.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_2211808_Fobs loop_ _publ_author_name 'Yang, Shu-Ping' 'Han, Li-Jun' 'Wang, Da-Qi' 'Ding, Tie-Zhu' _publ_section_title ; (E,E)-N,N'-Bis(3,4-methylenedioxybenzylidene)propane-1,2-diamine ; _journal_coeditor_code EZ2057 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o361 _journal_page_last o362 _journal_volume 63 _journal_year 2007 _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 105.968 _cell_angle_gamma 90.000 _cell_length_a 14.3252 _cell_length_b 5.0585 _cell_length_c 12.2505 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file ez2057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061120d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.82 _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 1242.50 1046.75 32.46 o 2 0 0 376.88 360.09 6.33 o 3 0 0 239.66 258.70 4.74 o 4 0 0 500.61 520.72 16.15 o 5 0 0 7.49 8.96 0.74 o 6 0 0 773.65 794.05 14.09 o 7 0 0 123.82 115.14 3.52 o 8 0 0 0.06 2.95 0.90 o 9 0 0 202.97 211.70 5.92 o 10 0 0 117.44 111.65 3.94 o 11 0 0 67.15 60.43 2.88 o 12 0 0 6.31 7.15 1.67 o 13 0 0 10.97 7.31 2.43 o 14 0 0 18.66 17.44 3.18 o 15 0 0 5.71 3.72 2.35 o 16 0 0 24.15 26.15 3.95 o 1 1 0 62.67 69.84 2.77 o 2 1 0 6995.82 6184.81 229.65 o 3 1 0 7591.30 7163.26 481.57 o 4 1 0 3.33 3.09 0.43 o 5 1 0 41.98 50.07 1.24 o 6 1 0 148.89 153.66 3.25 o 7 1 0 145.87 173.55 3.27 o 8 1 0 107.31 117.28 2.51 o 9 1 0 100.58 88.19 2.17 o 10 1 0 31.61 25.94 1.49 o 11 1 0 101.27 98.74 3.82 o 12 1 0 26.92 29.05 2.11 o 13 1 0 6.71 5.21 1.31 o 14 1 0 22.44 27.20 3.47 o 15 1 0 1.84 1.61 1.33 o 16 1 0 0.02 0.00 1.34 o 0 2 0 254.16 301.99 10.12 o 1 2 0 169.02 164.70 6.20 o 2 2 0 171.21 185.92 4.51 o 3 2 0 271.30 285.42 5.69 o 4 2 0 86.78 87.91 2.53 o 5 2 0 869.49 861.90 17.93 o 6 2 0 738.52 793.59 22.70 o 7 2 0 128.37 130.02 5.85 o 8 2 0 4.09 7.50 1.27 o 9 2 0 72.80 64.15 3.32 o 10 2 0 21.93 23.54 2.83 o 11 2 0 49.95 45.18 3.41 o 12 2 0 47.29 41.20 2.16 o 13 2 0 5.34 5.40 1.40 o 14 2 0 3.81 0.11 1.82 o 15 2 0 0.25 1.46 1.92 o 1 3 0 14.33 13.10 1.50 o 2 3 0 40.94 41.81 1.53 o 3 3 0 98.78 89.13 2.97 o 4 3 0 56.50 56.07 1.75 o 5 3 0 3.78 7.07 1.58 o 6 3 0 312.07 314.64 8.11 o 7 3 0 62.50 55.30 3.22 o 8 3 0 232.36 241.59 11.54 o 9 3 0 106.18 112.17 7.11 o 10 3 0 1.09 1.20 1.51 o 11 3 0 1.58 0.19 1.43 o 12 3 0 2.79 1.94 1.68 o 13 3 0 0.01 -0.13 1.64 o 14 3 0 1.23 1.92 1.85 o 0 4 0 29.64 27.14 2.95 o 1 4 0 0.04 -0.64 0.68 o 2 4 0 4.82 3.80 0.87 o 3 4 0 0.79 0.48 0.69 o 4 4 0 167.58 168.60 4.59 o 5 4 0 10.78 9.15 1.87 o 6 4 0 127.12 128.40 4.97 o 7 4 0 55.77 46.98 2.92 o 8 4 0 14.23 8.73 2.76 o 9 4 0 12.17 10.56 2.25 o 10 4 0 23.37 27.81 3.04 o 11 4 0 0.06 -0.47 1.72 o 12 4 0 6.02 7.92 2.38 o 1 5 0 19.17 27.93 3.51 o 2 5 0 34.87 41.85 2.68 o 3 5 0 24.45 31.30 2.98 o 4 5 0 20.07 18.41 4.00 o 5 5 0 13.01 16.20 2.73 o 6 5 0 0.40 -0.55 1.47 o 7 5 0 0.01 0.50 1.48 o 8 5 0 0.00 0.56 1.65 o 9 5 0 2.26 3.34 2.13 o 1 6 0 0.14 3.28 1.93 o -16 1 1 1.13 0.66 1.44 o -15 1 1 41.50 39.20 2.49 o -14 1 1 16.60 20.41 2.10 o -13 1 1 0.37 0.26 1.08 o -12 1 1 120.21 128.06 5.46 o -11 1 1 5.06 4.21 1.06 o -10 1 1 6.21 7.50 1.13 o -9 1 1 8.47 12.83 1.26 o -8 1 1 126.34 133.80 3.56 o -7 1 1 40.15 40.36 1.72 o -6 1 1 14.53 18.13 0.78 o -5 1 1 259.79 271.44 4.49 o -4 1 1 2415.07 2347.21 50.86 o -3 1 1 6314.64 5616.17 94.19 o -2 1 1 308.01 285.95 8.57 o -1 1 1 138.15 106.54 3.17 o 0 1 1 2365.51 1940.00 95.11 o 1 1 1 2991.96 2757.07 92.76 o 2 1 1 1976.07 1904.17 27.17 o 3 1 1 404.00 431.31 7.24 o 4 1 1 225.08 225.04 5.17 o 5 1 1 130.24 124.43 2.42 o 6 1 1 632.77 723.07 11.20 o 7 1 1 28.67 17.68 0.89 o 8 1 1 23.37 22.72 1.26 o 9 1 1 0.00 -0.15 0.56 o 10 1 1 17.00 17.61 1.50 o 11 1 1 96.16 91.24 2.97 o 12 1 1 4.36 4.85 1.24 o 13 1 1 0.47 0.19 1.09 o 14 1 1 7.67 5.78 1.45 o 15 1 1 1.59 0.51 1.39 o -15 2 1 1.82 0.67 1.26 o -14 2 1 1.70 0.53 1.23 o -13 2 1 53.41 46.87 2.78 o -12 2 1 56.26 55.29 2.80 o -11 2 1 8.64 11.11 1.64 o -10 2 1 337.12 332.10 27.68 o -9 2 1 139.94 131.36 3.66 o -8 2 1 22.44 24.09 1.48 o -7 2 1 36.36 30.44 1.62 o -6 2 1 1841.60 1928.81 28.71 o -5 2 1 369.89 400.51 11.23 o -4 2 1 108.52 104.81 3.31 o -3 2 1 1.70 1.21 0.49 o -2 2 1 168.42 159.44 3.57 o -1 2 1 51.90 42.02 2.30 o 0 2 1 16.47 13.58 0.95 o 1 2 1 657.50 652.42 11.62 o 2 2 1 4.67 8.29 0.79 o 3 2 1 115.73 131.56 3.97 o 4 2 1 2395.21 2498.25 36.89 o 5 2 1 185.45 200.36 3.81 o 6 2 1 2.56 1.81 0.62 o 7 2 1 88.33 89.00 3.66 o 8 2 1 28.55 25.07 1.48 o 9 2 1 3.09 2.95 0.99 o 10 2 1 0.01 -0.75 0.85 o 11 2 1 13.56 10.81 1.50 o 12 2 1 2.29 0.55 1.18 o 13 2 1 7.55 5.12 1.86 o 14 2 1 17.46 16.46 2.51 o 15 2 1 0.88 0.45 1.92 o -14 3 1 1.70 0.57 1.77 o -13 3 1 2.16 0.39 1.73 o -12 3 1 1.26 -0.27 1.49 o -11 3 1 42.38 39.56 3.51 o -10 3 1 81.91 80.46 4.14 o -9 3 1 0.31 2.47 1.34 o -8 3 1 444.75 447.14 11.34 o -7 3 1 399.93 402.99 20.75 o -6 3 1 133.31 110.37 3.33 o -5 3 1 0.25 -0.66 0.72 o -4 3 1 28.97 30.56 1.25 o -3 3 1 94.32 87.44 2.66 o -2 3 1 79.04 86.76 4.21 o -1 3 1 122.15 110.36 2.83 o 0 3 1 1.52 1.83 0.73 o 1 3 1 76.92 80.80 3.80 o 2 3 1 7.70 9.04 0.88 o 3 3 1 143.51 155.27 3.22 o 4 3 1 3.70 1.95 0.62 o 5 3 1 52.02 53.95 1.78 o 6 3 1 58.79 48.87 2.15 o 7 3 1 6.50 7.54 1.34 o 8 3 1 47.24 43.85 2.77 o 9 3 1 14.19 13.94 2.22 o 10 3 1 0.69 0.31 1.52 o 11 3 1 2.00 0.21 1.56 o 12 3 1 0.47 0.22 1.60 o 13 3 1 3.58 4.32 2.07 o -12 4 1 9.76 13.76 2.65 o -11 4 1 33.48 40.14 3.49 o -10 4 1 18.85 17.00 2.54 o -9 4 1 1.28 -1.03 1.44 o -8 4 1 18.29 28.01 3.95 o -7 4 1 44.82 43.73 4.19 o -6 4 1 4.19 5.04 1.46 o -5 4 1 276.58 289.57 7.61 o -4 4 1 50.10 44.57 2.79 o -3 4 1 1.34 0.36 0.75 o -2 4 1 13.05 13.54 2.20 o -1 4 1 0.04 -0.03 0.68 o 0 4 1 43.13 41.07 1.87 o 1 4 1 18.98 16.38 1.52 o 2 4 1 0.32 -0.15 0.82 o 3 4 1 19.01 20.82 1.78 o 4 4 1 5.15 3.12 1.24 o 5 4 1 19.44 18.49 2.39 o 6 4 1 31.28 28.52 2.91 o 7 4 1 0.18 -0.63 1.44 o 8 4 1 0.10 -2.08 1.39 o 9 4 1 0.43 -0.71 1.43 o 10 4 1 0.02 -0.75 1.58 o 11 4 1 21.92 37.69 3.70 o -9 5 1 3.87 2.81 2.04 o -8 5 1 0.35 1.19 1.78 o -7 5 1 0.90 0.19 1.51 o -6 5 1 5.28 5.39 1.82 o -5 5 1 33.80 33.47 2.81 o -4 5 1 52.64 46.34 4.43 o -3 5 1 15.91 16.78 3.59 o -2 5 1 78.29 73.64 6.90 o -1 5 1 0.07 0.66 1.14 o 0 5 1 5.63 5.27 2.28 o 1 5 1 4.45 4.46 1.42 o 2 5 1 40.79 41.44 2.78 o 3 5 1 29.82 33.16 4.25 o 4 5 1 4.15 2.18 1.73 o 5 5 1 10.29 9.08 2.29 o 6 5 1 7.59 10.97 2.35 o 7 5 1 0.02 -0.96 1.65 o 8 5 1 0.90 -0.97 1.67 o -16 0 2 97.82 95.17 6.22 o -14 0 2 33.95 36.35 3.56 o -13 0 2 0.36 0.89 1.86 o -12 0 2 12.01 16.14 2.78 o -11 0 2 130.44 125.75 6.02 o -10 0 2 11.17 17.05 2.36 o -9 0 2 55.13 48.78 3.14 o -8 0 2 11.99 9.21 1.67 o -7 0 2 141.95 132.92 5.37 o -6 0 2 232.22 284.08 9.51 o -5 0 2 1977.45 1840.57 53.38 o -4 0 2 987.49 1024.28 30.13 o -3 0 2 354.76 362.16 7.85 o -2 0 2 16854.14 7286.82 270.81 o -1 0 2 0.11 5.86 0.75 o 0 0 2 455.44 459.43 12.03 o 1 0 2 4623.80 3783.38 64.02 o 2 0 2 754.58 755.55 20.14 o 3 0 2 312.31 280.88 5.96 o 4 0 2 176.54 181.10 3.67 o 5 0 2 1.18 0.35 0.40 o 6 0 2 119.74 140.06 3.20 o 7 0 2 228.65 274.94 5.79 o 8 0 2 1371.32 1441.55 25.36 o 9 0 2 0.79 1.02 0.80 o 10 0 2 1.83 1.86 0.99 o 11 0 2 46.45 45.34 2.01 o 12 0 2 0.13 -0.58 1.19 o 13 0 2 3.80 3.60 1.58 o 14 0 2 16.18 23.95 3.63 o 15 0 2 29.51 31.41 4.27 o -16 1 2 3.85 3.69 2.63 o -15 1 2 18.24 19.22 2.09 o -14 1 2 42.50 45.43 2.37 o -13 1 2 229.78 225.96 11.97 o -12 1 2 0.02 0.37 0.99 o -11 1 2 4.16 6.75 1.40 o -10 1 2 3.31 1.19 0.86 o -9 1 2 53.29 52.80 2.00 o -8 1 2 25.20 32.58 3.70 o -7 1 2 317.42 313.03 8.49 o -6 1 2 5.58 9.64 0.91 o -5 1 2 105.27 109.61 3.91 o -4 1 2 1949.73 1902.88 46.66 o -3 1 2 109.20 113.23 2.51 o -2 1 2 4448.94 4008.37 102.51 o -1 1 2 108.36 103.47 2.98 o 0 1 2 1516.04 1498.23 25.32 o 1 1 2 963.95 913.87 65.26 o 2 1 2 29.90 33.30 0.97 o 3 1 2 4.22 6.01 0.53 o 4 1 2 620.74 658.80 11.98 o 5 1 2 1111.36 1331.44 17.85 o 6 1 2 13.47 16.07 0.81 o 7 1 2 6.79 8.00 0.70 o 8 1 2 0.48 -0.03 0.50 o 9 1 2 17.11 18.45 1.18 o 10 1 2 28.45 27.11 1.60 o 11 1 2 97.84 99.71 3.13 o 12 1 2 2.41 2.65 1.18 o 13 1 2 19.43 22.47 2.03 o 14 1 2 0.01 -1.00 1.17 o 15 1 2 2.13 -0.84 1.58 o -15 2 2 0.44 -1.31 1.26 o -14 2 2 14.88 17.33 2.72 o -13 2 2 11.60 10.34 1.68 o -12 2 2 14.14 17.04 1.82 o -11 2 2 308.37 303.01 8.63 o -10 2 2 156.82 173.89 6.33 o -9 2 2 16.60 18.61 2.83 o -8 2 2 34.62 35.36 2.28 o -7 2 2 127.79 144.11 3.70 o -6 2 2 70.51 55.34 2.02 o -5 2 2 671.19 714.79 13.70 o -4 2 2 117.45 112.62 8.03 o -3 2 2 31.77 27.93 1.60 o -2 2 2 0.77 2.79 1.04 o -1 2 2 205.68 212.52 5.24 o 0 2 2 44.75 49.10 1.20 o 1 2 2 355.68 349.00 6.63 o 2 2 2 122.78 124.19 2.86 o 3 2 2 203.63 258.50 5.47 o 4 2 2 30.22 39.57 1.20 o 5 2 2 5.76 7.08 0.79 o 6 2 2 6.63 9.22 0.89 o 7 2 2 4.70 6.25 1.01 o 8 2 2 0.10 -0.56 0.75 o 9 2 2 11.93 9.92 1.33 o 10 2 2 27.00 34.36 4.00 o 11 2 2 38.48 27.76 4.40 o 12 2 2 16.69 9.41 1.98 o 13 2 2 6.42 4.80 1.90 o 14 2 2 1.38 2.58 1.85 o -14 3 2 3.74 2.08 1.93 o -13 3 2 0.66 3.06 1.34 o -12 3 2 6.41 4.96 1.82 o -11 3 2 22.62 26.32 3.46 o -10 3 2 113.66 137.63 6.37 o -9 3 2 20.61 19.83 2.04 o -8 3 2 665.74 715.28 21.14 o -7 3 2 28.28 25.42 1.83 o -6 3 2 42.57 44.18 2.02 o -5 3 2 2.83 1.36 0.80 o -4 3 2 24.77 24.06 1.39 o -3 3 2 5.22 2.62 0.76 o -2 3 2 28.40 25.54 1.16 o -1 3 2 24.27 22.92 2.00 o 0 3 2 315.07 310.52 5.89 o 1 3 2 1.73 0.79 0.66 o 2 3 2 100.28 109.72 2.94 o 3 3 2 37.12 28.30 2.26 o 4 3 2 10.96 12.47 1.25 o 5 3 2 17.98 17.38 3.51 o 6 3 2 0.00 -0.26 1.09 o 7 3 2 19.07 26.27 2.60 o 8 3 2 27.46 30.15 5.46 o 9 3 2 1.51 1.53 1.52 o 10 3 2 0.24 -0.73 2.12 o 11 3 2 0.10 -1.84 1.22 o 12 3 2 1.56 1.93 2.02 o 13 3 2 0.65 -0.17 1.86 o -12 4 2 4.81 6.83 2.18 o -11 4 2 0.11 2.12 1.89 o -10 4 2 26.91 29.38 2.97 o -9 4 2 29.73 33.41 3.69 o -8 4 2 41.17 42.65 4.24 o -7 4 2 12.19 13.88 1.80 o -6 4 2 166.09 158.80 8.51 o -5 4 2 48.48 41.98 3.82 o -4 4 2 2.43 1.94 1.40 o -3 4 2 1.47 1.82 0.89 o -2 4 2 83.38 78.96 2.90 o -1 4 2 0.50 -1.38 0.98 o 0 4 2 9.65 9.06 1.73 o 1 4 2 0.88 0.32 1.12 o 2 4 2 91.63 83.48 2.86 o 3 4 2 8.95 3.90 2.06 o 4 4 2 5.17 3.32 1.47 o 5 4 2 1.17 -1.91 1.42 o 6 4 2 7.95 9.11 2.09 o 7 4 2 5.77 2.19 1.70 o 8 4 2 0.80 -1.13 1.56 o 9 4 2 0.00 -0.75 1.50 o 10 4 2 0.40 -0.07 1.57 o 11 4 2 4.74 3.06 2.18 o -9 5 2 0.92 -2.30 1.53 o -8 5 2 5.55 8.12 2.08 o -7 5 2 3.11 1.79 2.34 o -6 5 2 1.82 0.18 2.07 o -5 5 2 7.61 4.42 2.80 o -4 5 2 31.15 37.37 7.25 o -3 5 2 14.53 13.16 1.87 o -2 5 2 0.14 1.11 1.22 o -1 5 2 4.87 5.05 1.90 o 0 5 2 4.07 0.87 1.39 o 1 5 2 3.03 6.52 1.47 o 2 5 2 0.00 -0.68 1.98 o 3 5 2 1.38 0.85 1.32 o 4 5 2 0.05 -0.80 1.29 o 5 5 2 0.84 -1.27 1.57 o 6 5 2 6.28 2.45 1.80 o 7 5 2 2.00 2.89 2.06 o 8 5 2 0.94 -1.62 1.71 o -16 1 3 5.79 5.12 1.90 o -15 1 3 0.07 0.59 1.56 o -14 1 3 114.07 111.88 3.78 o -13 1 3 0.79 0.42 1.10 o -12 1 3 1.40 1.44 1.12 o -11 1 3 14.74 17.08 2.51 o -10 1 3 40.94 44.82 1.96 o -9 1 3 8.72 14.23 1.32 o -8 1 3 90.63 90.25 5.89 o -7 1 3 97.47 101.61 2.75 o -6 1 3 211.18 221.55 6.69 o -5 1 3 11.73 10.24 1.86 o -4 1 3 1074.19 1055.95 28.34 o -3 1 3 328.80 337.17 5.88 o -2 1 3 505.01 460.91 6.40 o -1 1 3 23.75 18.69 0.52 o 0 1 3 301.16 293.06 5.62 o 1 1 3 192.39 172.93 4.51 o 2 1 3 5.06 6.91 0.46 o 3 1 3 22.47 23.63 0.70 o 4 1 3 805.91 888.36 12.15 o 5 1 3 519.72 582.11 8.28 o 6 1 3 0.02 -0.44 0.38 o 7 1 3 31.14 33.80 1.81 o 8 1 3 60.03 54.76 1.55 o 9 1 3 38.34 38.38 1.38 o 10 1 3 15.79 16.71 1.23 o 11 1 3 24.85 25.53 2.00 o 12 1 3 90.79 85.32 3.03 o 13 1 3 0.00 -1.02 1.50 o 14 1 3 4.90 4.12 2.02 o -16 2 3 1.46 0.49 1.48 o -15 2 3 4.55 2.65 1.47 o -14 2 3 9.58 13.25 2.60 o -13 2 3 15.05 17.86 3.85 o -12 2 3 156.03 143.47 7.77 o -11 2 3 92.13 89.61 3.17 o -10 2 3 83.08 73.38 2.73 o -9 2 3 4.54 5.38 1.20 o -8 2 3 198.43 209.83 5.58 o -7 2 3 11.82 13.00 1.30 o -6 2 3 99.72 91.42 2.66 o -5 2 3 83.20 102.25 5.93 o -4 2 3 548.35 639.74 12.29 o -3 2 3 10.11 5.85 0.99 o -2 2 3 279.52 326.39 10.64 o -1 2 3 11.43 12.19 0.93 o 0 2 3 2.79 6.12 0.56 o 1 2 3 31.19 30.50 1.00 o 2 2 3 933.10 1036.41 18.01 o 3 2 3 36.27 36.23 1.16 o 4 2 3 3.83 2.53 0.54 o 5 2 3 71.23 77.90 2.09 o 6 2 3 4.01 2.84 0.68 o 7 2 3 56.88 59.77 2.20 o 8 2 3 118.22 129.47 3.60 o 9 2 3 61.35 62.63 5.55 o 10 2 3 40.48 40.13 2.66 o 11 2 3 12.38 7.07 1.92 o 12 2 3 0.40 -0.48 1.45 o 13 2 3 2.29 3.75 2.16 o 14 2 3 0.32 -0.72 1.83 o -14 3 3 4.42 1.84 1.57 o -13 3 3 2.91 1.49 1.38 o -12 3 3 2.57 1.11 1.37 o -11 3 3 5.39 2.62 1.38 o -10 3 3 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