#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/26/2102610.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_2102610_Fobs loop_ _publ_author_name 'Harada, Jun' 'Harakawa, Mayuko' 'Ogawa, Keiichiro' _publ_section_title ; Conformational change of N-benzylideneanilines in crystals ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 589 _journal_page_last 597 _journal_volume 60 _journal_year 2004 _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 90.691 _cell_angle_gamma 90.000 _cell_length_a 9.8177 _cell_length_b 4.8150 _cell_length_c 11.7497 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.7110 _[local]_cod_data_source_file bk50083_90K4sup15.hkl _[local]_cod_data_source_block 3_90K4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' N-(4-methylbenzylidene)-4-methylaniline at 90K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.89 _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 0 512.99 474.36 6.11 o 2 0 0 963.75 897.67 9.29 o 3 0 0 23.82 22.41 0.48 o 4 0 0 52.37 52.29 0.65 o 5 0 0 1.96 0.59 0.10 o 6 0 0 4.20 2.71 0.15 o 7 0 0 17.13 16.87 0.36 o 8 0 0 7.44 6.04 0.40 o 9 0 0 312.20 300.60 5.95 o 10 0 0 99.66 103.71 1.35 o 11 0 0 585.25 579.72 6.23 o 12 0 0 65.81 68.20 2.67 o 13 0 0 0.70 0.66 0.32 o 1 1 0 0.54 0.31 0.04 o 2 1 0 4192.37 4032.63 51.29 o 3 1 0 240.41 261.14 1.68 o 4 1 0 13.38 18.64 0.25 o 5 1 0 1.49 1.43 0.08 o 6 1 0 6.26 7.38 0.18 o 7 1 0 164.64 169.45 1.25 o 8 1 0 3.28 3.27 0.14 o 9 1 0 321.03 313.00 2.67 o 10 1 0 3.62 3.98 0.18 o 11 1 0 12.85 12.75 0.38 o 12 1 0 23.40 24.63 0.53 o 13 1 0 44.02 41.03 0.72 o 0 2 0 32.44 34.52 0.47 o 1 2 0 0.15 0.29 0.05 o 2 2 0 1.10 1.82 0.07 o 3 2 0 98.02 101.90 0.71 o 4 2 0 278.90 301.83 1.96 o 5 2 0 253.75 261.82 1.72 o 6 2 0 6.68 6.03 0.15 o 7 2 0 75.54 64.85 0.57 o 8 2 0 27.41 28.56 0.36 o 9 2 0 0.96 1.28 0.18 o 10 2 0 0.51 0.44 0.17 o 11 2 0 0.00 0.14 0.15 o 12 2 0 0.92 1.05 0.22 o 13 2 0 0.26 0.27 0.22 o 1 3 0 147.78 149.27 1.19 o 2 3 0 94.87 93.50 0.73 o 3 3 0 1.10 0.71 0.07 o 4 3 0 58.19 53.12 0.44 o 5 3 0 63.71 52.63 0.44 o 6 3 0 45.02 49.31 0.47 o 7 3 0 3.51 3.86 0.16 o 8 3 0 0.20 0.21 0.10 o 9 3 0 85.53 86.26 0.91 o 10 3 0 18.64 20.21 0.40 o 11 3 0 0.31 0.16 0.17 o 12 3 0 9.85 11.50 0.46 o 0 4 0 360.00 366.71 3.96 o 1 4 0 33.48 33.26 0.40 o 2 4 0 22.41 21.87 0.31 o 3 4 0 5.28 4.88 0.16 o 4 4 0 0.42 0.56 0.11 o 5 4 0 15.25 13.53 0.30 o 6 4 0 19.99 19.23 0.36 o 7 4 0 0.23 0.26 0.14 o 8 4 0 12.70 13.95 0.51 o 9 4 0 19.79 19.73 0.63 o 10 4 0 19.26 21.24 0.72 o 11 4 0 49.03 48.76 1.52 o 1 5 0 3.87 4.11 0.18 o 2 5 0 11.72 12.69 0.31 o 3 5 0 57.59 55.74 0.68 o 4 5 0 41.28 38.20 0.54 o 5 5 0 0.69 0.54 0.18 o 6 5 0 5.34 5.66 0.28 o 7 5 0 15.64 16.88 0.44 o 8 5 0 50.35 52.74 0.80 o 9 5 0 0.07 0.17 0.24 o 0 6 0 89.73 92.81 2.37 o 1 6 0 13.92 15.04 0.48 o 2 6 0 1.58 1.11 0.23 o 3 6 0 0.84 1.31 0.19 o 4 6 0 2.15 1.79 0.21 o 5 6 0 32.09 34.13 0.64 o 6 6 0 9.30 8.14 0.36 o -13 1 1 0.09 0.36 0.22 o -12 1 1 10.90 11.10 0.61 o -11 1 1 0.51 0.62 0.14 o -10 1 1 71.25 69.86 0.78 o -9 1 1 171.91 170.93 1.55 o -8 1 1 78.82 75.72 0.71 o -7 1 1 0.02 0.75 0.14 o -6 1 1 16.74 16.75 0.22 o -5 1 1 260.24 270.36 1.89 o -4 1 1 12.28 14.30 0.18 o -3 1 1 429.57 450.86 2.86 o -2 1 1 595.50 639.69 4.02 o -1 1 1 92.49 97.84 0.65 o 0 1 1 668.78 684.72 4.60 o 1 1 1 671.53 694.95 4.36 o 2 1 1 6066.49 5746.15 50.58 o 3 1 1 18.27 20.99 0.28 o 4 1 1 87.56 96.04 0.67 o 5 1 1 122.29 128.28 0.88 o 6 1 1 23.76 27.23 0.27 o 7 1 1 62.91 56.93 0.50 o 8 1 1 44.20 39.22 0.41 o 9 1 1 108.73 107.48 1.17 o 10 1 1 0.80 0.52 0.19 o 11 1 1 106.79 107.90 1.26 o 12 1 1 2.42 2.82 0.25 o 13 1 1 89.80 91.07 1.19 o -13 2 1 20.35 21.77 0.61 o -12 2 1 2.53 1.76 0.34 o -11 2 1 0.30 0.06 0.14 o -10 2 1 4.15 4.46 0.21 o -9 2 1 58.85 59.59 0.63 o -8 2 1 62.49 62.19 0.57 o -7 2 1 898.90 867.70 5.90 o -6 2 1 34.74 32.04 0.34 o -5 2 1 18.30 11.71 0.21 o -4 2 1 62.50 72.50 0.53 o -3 2 1 82.09 92.18 0.65 o -2 2 1 43.79 44.65 0.37 o -1 2 1 3.02 2.17 0.07 o 0 2 1 18.68 17.97 0.19 o 1 2 1 4.07 4.61 0.11 o 2 2 1 1730.47 1851.73 11.56 o 3 2 1 0.00 -0.02 0.05 o 4 2 1 1879.36 1884.96 20.44 o 5 2 1 0.80 1.68 0.08 o 6 2 1 79.49 67.83 0.54 o 7 2 1 85.21 83.74 0.72 o 8 2 1 7.47 8.86 0.22 o 9 2 1 1.12 1.97 0.14 o 10 2 1 0.19 0.21 0.14 o 11 2 1 2.10 2.62 0.27 o 12 2 1 16.56 17.48 0.46 o 13 2 1 86.04 84.45 1.13 o -12 3 1 19.35 18.50 0.56 o -11 3 1 5.57 4.52 0.27 o -10 3 1 10.85 10.99 0.47 o -9 3 1 38.97 37.82 0.48 o -8 3 1 0.10 0.23 0.10 o -7 3 1 16.81 17.16 0.26 o -6 3 1 21.66 19.78 0.27 o -5 3 1 198.29 181.30 1.24 o -4 3 1 44.75 46.53 0.39 o -3 3 1 8.55 7.62 0.23 o -2 3 1 4.04 4.97 0.12 o -1 3 1 157.42 161.92 1.27 o 0 3 1 360.91 377.15 2.61 o 1 3 1 22.45 20.92 0.24 o 2 3 1 108.70 111.85 0.78 o 3 3 1 0.75 0.84 0.07 o 4 3 1 155.13 157.65 1.09 o 5 3 1 0.10 0.02 0.07 o 6 3 1 160.46 163.85 1.24 o 7 3 1 0.02 0.05 0.09 o 8 3 1 3.81 3.32 0.15 o 9 3 1 14.13 15.55 0.30 o 10 3 1 1.13 0.81 0.17 o 11 3 1 60.91 61.08 0.86 o 12 3 1 5.77 8.03 0.36 o -11 4 1 1.66 2.33 0.38 o -10 4 1 10.17 11.00 0.74 o -9 4 1 0.73 0.44 0.22 o -8 4 1 5.81 6.49 0.31 o -7 4 1 57.06 55.55 0.76 o -6 4 1 12.87 13.09 0.34 o -5 4 1 19.29 20.81 0.35 o -4 4 1 0.77 0.36 0.11 o -3 4 1 159.33 157.88 1.31 o -2 4 1 125.86 119.40 1.03 o -1 4 1 0.56 0.43 0.11 o 0 4 1 3.59 4.40 0.15 o 1 4 1 101.99 98.97 0.88 o 2 4 1 32.00 27.81 0.36 o 3 4 1 9.20 8.63 0.21 o 4 4 1 42.75 36.59 0.43 o 5 4 1 34.50 31.70 0.40 o 6 4 1 0.14 0.15 0.13 o 7 4 1 2.30 3.26 0.19 o 8 4 1 30.23 28.74 0.46 o 9 4 1 63.53 70.70 0.93 o 10 4 1 9.03 11.94 0.62 o 11 4 1 11.50 10.53 0.82 o -9 5 1 50.40 46.44 1.12 o -8 5 1 10.12 13.85 0.42 o -7 5 1 34.30 34.58 0.80 o -6 5 1 1.50 1.97 0.39 o -5 5 1 0.28 0.42 0.21 o -4 5 1 22.90 21.84 0.40 o -3 5 1 15.16 14.81 0.46 o -2 5 1 0.77 0.78 0.21 o -1 5 1 16.82 14.83 0.38 o 0 5 1 6.88 5.46 0.22 o 1 5 1 0.83 0.72 0.13 o 2 5 1 208.16 206.64 1.71 o 3 5 1 1.18 1.27 0.17 o 4 5 1 18.28 15.89 0.31 o 5 5 1 0.43 0.35 0.15 o 6 5 1 0.96 0.96 0.21 o 7 5 1 34.52 37.36 0.63 o 8 5 1 11.83 10.98 0.47 o 9 5 1 0.01 0.06 0.25 o -6 6 1 37.32 40.81 0.72 o -5 6 1 10.38 10.87 0.39 o -4 6 1 1.85 2.14 0.29 o -3 6 1 0.07 0.26 0.17 o -2 6 1 1.75 1.91 0.20 o -1 6 1 36.64 37.42 0.57 o 0 6 1 44.31 46.61 0.73 o 1 6 1 12.03 13.06 0.40 o 2 6 1 2.94 2.61 0.24 o 3 6 1 4.52 3.95 0.26 o 4 6 1 12.43 12.52 0.40 o 5 6 1 41.63 41.37 0.71 o 6 6 1 5.74 4.58 0.30 o -13 0 2 2.96 3.56 0.30 o -12 0 2 29.65 27.27 0.61 o -11 0 2 0.22 0.33 0.19 o -10 0 2 91.68 88.42 2.04 o -9 0 2 28.19 26.69 0.52 o -8 0 2 0.31 0.02 0.14 o -7 0 2 0.88 0.49 0.13 o -6 0 2 11.94 18.27 0.45 o -5 0 2 657.11 766.08 7.93 o -4 0 2 1.28 0.82 0.10 o -3 0 2 1865.24 1767.05 19.68 o -2 0 2 104.43 108.47 1.02 o -1 0 2 5249.61 5033.38 177.98 o 0 0 2 2333.20 2408.17 30.06 o 1 0 2 610.10 574.16 10.14 o 2 0 2 0.16 0.52 0.08 o 3 0 2 0.00 -0.05 0.05 o 4 0 2 16.73 13.37 0.24 o 5 0 2 1.71 1.15 0.08 o 6 0 2 734.52 724.74 11.36 o 7 0 2 74.45 78.48 0.84 o 8 0 2 2.72 3.22 0.23 o 9 0 2 141.10 142.69 2.14 o 10 0 2 259.25 251.46 5.04 o 11 0 2 205.52 214.57 3.13 o 12 0 2 0.02 -0.25 0.25 o 13 0 2 2.38 2.27 0.37 o -13 1 2 0.37 0.44 0.22 o -12 1 2 16.05 16.07 0.35 o -11 1 2 10.68 10.56 0.28 o -10 1 2 74.13 71.22 0.73 o -9 1 2 12.14 11.04 0.25 o -8 1 2 161.14 154.25 1.28 o -7 1 2 86.74 95.33 0.76 o -6 1 2 28.12 27.28 0.50 o -5 1 2 198.81 190.23 1.36 o -4 1 2 0.24 1.05 0.07 o -3 1 2 297.70 346.18 2.21 o -2 1 2 67.04 75.59 0.55 o -1 1 2 82.72 80.51 0.56 o 0 1 2 358.35 361.19 2.34 o 1 1 2 2021.40 1976.61 18.60 o 2 1 2 1344.24 1376.56 10.66 o 3 1 2 101.30 111.45 0.72 o 4 1 2 980.00 1013.30 6.32 o 5 1 2 3.74 3.32 0.09 o 6 1 2 34.72 30.84 0.29 o 7 1 2 8.38 7.85 0.17 o 8 1 2 167.22 158.72 1.20 o 9 1 2 30.25 32.47 0.53 o 10 1 2 2.85 2.33 0.21 o 11 1 2 65.33 66.87 0.90 o 12 1 2 23.69 21.65 0.50 o 13 1 2 68.01 67.69 0.98 o -13 2 2 0.41 0.60 0.26 o -12 2 2 19.90 20.28 0.65 o -11 2 2 0.67 0.42 0.14 o -10 2 2 16.28 15.31 0.31 o -9 2 2 20.84 22.54 0.35 o -8 2 2 54.39 48.95 0.61 o -7 2 2 19.54 15.41 0.24 o -6 2 2 109.86 104.26 0.82 o -5 2 2 13.14 12.35 0.17 o -4 2 2 3.05 2.61 0.08 o -3 2 2 154.41 167.61 1.19 o -2 2 2 22.86 22.69 0.25 o -1 2 2 15.76 17.74 0.19 o 0 2 2 2.30 3.10 0.08 o 1 2 2 11.87 12.91 0.17 o 2 2 2 126.73 140.78 0.94 o 3 2 2 528.01 552.84 3.51 o 4 2 2 507.62 540.94 3.45 o 5 2 2 13.89 14.27 0.19 o 6 2 2 26.16 25.15 0.27 o 7 2 2 2.32 2.54 0.12 o 8 2 2 19.65 20.37 0.46 o 9 2 2 7.03 7.11 0.24 o 10 2 2 0.43 0.31 0.17 o 11 2 2 1.65 1.61 0.22 o 12 2 2 1.55 2.32 0.28 o 13 2 2 2.06 2.22 0.27 o -12 3 2 0.04 -0.11 0.24 o -11 3 2 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2 17.09 13.99 0.34 o 6 4 2 47.90 48.66 0.66 o 7 4 2 17.98 17.20 0.35 o 8 4 2 74.57 66.79 0.88 o 9 4 2 21.52 23.95 0.88 o 10 4 2 16.49 17.14 0.64 o -9 5 2 17.93 17.57 1.10 o -8 5 2 18.08 17.19 0.46 o -7 5 2 14.72 15.41 0.42 o -6 5 2 0.85 0.78 0.25 o -5 5 2 7.13 6.91 0.29 o -4 5 2 0.27 0.25 0.15 o -3 5 2 3.75 3.90 0.21 o -2 5 2 53.19 53.35 0.71 o -1 5 2 65.54 66.49 0.77 o 0 5 2 0.41 0.51 0.14 o 1 5 2 7.15 7.19 0.22 o 2 5 2 56.38 55.59 0.61 o 3 5 2 95.57 92.03 0.88 o 4 5 2 1.29 1.24 0.15 o 5 5 2 1.85 1.85 0.16 o 6 5 2 8.26 8.33 0.28 o 7 5 2 10.48 11.50 0.45 o 8 5 2 5.58 5.87 0.36 o 9 5 2 10.96 12.08 0.49 o -6 6 2 29.50 32.21 0.64 o -5 6 2 3.69 4.06 0.29 o -4 6 2 46.40 46.72 0.88 o -3 6 2 28.64 30.07 0.52 o -2 6 2 6.08 7.21 0.28 o -1 6 2 2.99 3.28 0.29 o 0 6 2 38.26 39.15 0.59 o 1 6 2 34.23 33.97 0.61 o 2 6 2 0.02 -0.03 0.22 o 3 6 2 2.28 1.91 0.23 o 4 6 2 38.62 36.01 0.64 o 5 6 2 25.30 22.29 0.69 o 6 6 2 0.29 -0.14 0.30 o -13 1 3 4.44 5.71 0.27 o -12 1 3 69.60 72.11 0.83 o -11 1 3 0.22 0.09 0.13 o -10 1 3 2.44 2.14 0.16 o -9 1 3 3.20 2.41 0.19 o -8 1 3 0.42 0.57 0.22 o -7 1 3 104.99 109.77 0.94 o -6 1 3 102.82 110.14 0.84 o -5 1 3 23.79 28.35 0.29 o -4 1 3 54.82 69.72 0.55 o -3 1 3 370.99 412.41 2.62 o -2 1 3 23.51 22.37 0.20 o -1 1 3 1637.93 1633.45 16.51 o 0 1 3 0.01 -0.04 0.04 o 1 1 3 868.45 925.08 6.03 o 2 1 3 57.18 57.81 0.42 o 3 1 3 17.40 21.51 0.22 o 4 1 3 536.24 574.83 4.21 o 5 1 3 15.27 15.75 0.18 o 6 1 3 27.74 29.17 0.27 o 7 1 3 0.07 0.16 0.07 o 8 1 3 75.51 71.61 0.75 o 9 1 3 5.53 5.98 0.25 o 10 1 3 7.33 6.51 0.28 o 11 1 3 4.32 5.26 0.41 o 12 1 3 65.73 67.76 0.95 o 13 1 3 4.02 4.07 0.31 o -12 2 3 2.48 2.52 0.22 o -11 2 3 0.03 0.07 0.18 o -10 2 3 4.70 5.18 0.25 o -9 2 3 9.95 10.64 0.27 o -8 2 3 194.99 193.55 2.20 o -7 2 3 0.12 -0.08 0.08 o -6 2 3 120.21 114.11 0.89 o -5 2 3 0.50 0.27 0.06 o -4 2 3 4.13 2.89 0.08 o -3 2 3 317.25 327.72 2.11 o -2 2 3 13.69 18.72 0.19 o -1 2 3 72.58 83.66 0.69 o 0 2 3 1.90 2.82 0.09 o 1 2 3 15.71 22.77 0.21 o 2 2 3 349.62 381.78 2.44 o 3 2 3 1205.45 1240.09 7.77 o 4 2 3 274.20 290.15 1.89 o 5 2 3 7.54 8.98 0.16 o 6 2 3 21.42 20.16 0.24 o 7 2 3 1.35 1.00 0.10 o 8 2 3 70.35 59.47 0.85 o 9 2 3 4.06 3.44 0.19 o 10 2 3 36.88 33.30 0.57 o 11 2 3 1.87 2.28 0.23 o 12 2 3 24.32 22.55 0.52 o -12 3 3 0.34 0.21 0.26 o -11 3 3 3.55 3.75 0.26 o -10 3 3 13.51 12.38 0.38 o -9 3 3 6.42 5.77 0.26 o -8 3 3 1.00 0.97 0.13 o -7 3 3 0.05 0.04 0.10 o -6 3 3 156.19 144.13 1.20 o -5 3 3 26.53 31.01 0.37 o -4 3 3 106.53 99.19 1.01 o -3 3 3 9.62 11.64 0.19 o -2 3 3 0.79 0.77 0.08 o -1 3 3 11.11 14.08 0.20 o 0 3 3 21.09 21.92 0.28 o 1 3 3 49.47 56.96 0.49 o 2 3 3 7.24 7.21 0.16 o 3 3 3 30.76 30.46 0.32 o 4 3 3 5.16 6.32 0.15 o 5 3 3 327.38 320.56 2.12 o 6 3 3 12.43 21.52 0.27 o 7 3 3 31.33 29.14 0.39 o 8 3 3 0.01 0.02 0.12 o 9 3 3 1.92 2.13 0.18 o 10 3 3 15.69 17.11 0.43 o 11 3 3 15.60 19.12 0.48 o 12 3 3 8.31 8.89 0.37 o -10 4 3 11.88 12.87 0.53 o -9 4 3 7.43 8.06 0.38 o -8 4 3 0.53 0.16 0.17 o -7 4 3 25.09 24.89 0.48 o -6 4 3 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