#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/26/2102608.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_2102608_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 90.689 _cell_angle_gamma 90.000 _cell_length_a 9.8184 _cell_length_b 4.8159 _cell_length_c 11.7536 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file bk50083_90Ksup12.hkl _[local]_cod_data_source_block 3_90K #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 77.92 _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 0 512.72 484.25 3.24 o 2 0 0 966.43 948.20 7.79 o 3 0 0 23.47 22.25 0.26 o 4 0 0 53.57 53.29 0.54 o 5 0 0 1.90 0.62 0.09 o 6 0 0 4.23 2.77 0.14 o 7 0 0 17.30 17.12 0.32 o 8 0 0 7.32 6.44 0.25 o 9 0 0 315.62 305.82 2.79 o 10 0 0 100.06 105.35 1.04 o 11 0 0 602.77 601.18 4.35 o 12 0 0 67.67 67.22 1.09 o 13 0 0 0.75 1.04 0.30 o 1 1 0 0.57 0.32 0.03 o 2 1 0 4195.48 4231.76 29.98 o 3 1 0 241.27 262.33 1.10 o 4 1 0 13.46 18.33 0.18 o 5 1 0 1.50 1.26 0.07 o 6 1 0 6.45 7.48 0.14 o 7 1 0 166.36 171.82 0.88 o 8 1 0 3.22 3.36 0.14 o 9 1 0 328.15 319.76 1.85 o 10 1 0 3.82 3.83 0.16 o 11 1 0 13.15 12.71 0.35 o 12 1 0 23.62 24.54 0.47 o 13 1 0 46.50 42.17 0.63 o 0 2 0 31.80 34.20 0.39 o 1 2 0 0.13 0.25 0.04 o 2 2 0 1.08 1.93 0.09 o 3 2 0 97.77 100.74 0.49 o 4 2 0 277.78 301.91 1.29 o 5 2 0 254.48 264.32 1.16 o 6 2 0 6.85 6.10 0.15 o 7 2 0 77.19 65.07 0.45 o 8 2 0 28.04 28.65 0.36 o 9 2 0 1.02 1.29 0.12 o 10 2 0 0.50 0.39 0.12 o 11 2 0 0.00 -0.13 0.14 o 12 2 0 1.01 1.04 0.19 o 13 2 0 0.26 0.68 0.20 o 1 3 0 146.69 147.26 0.82 o 2 3 0 94.91 92.39 0.56 o 3 3 0 1.07 0.62 0.06 o 4 3 0 58.29 52.69 0.34 o 5 3 0 64.28 53.44 0.35 o 6 3 0 45.20 49.11 0.52 o 7 3 0 3.53 3.85 0.20 o 8 3 0 0.20 0.25 0.09 o 9 3 0 86.27 85.91 0.65 o 10 3 0 18.99 19.44 0.39 o 11 3 0 0.31 0.24 0.16 o 12 3 0 10.07 10.72 0.60 o 0 4 0 361.08 367.95 3.08 o 1 4 0 33.18 31.85 0.33 o 2 4 0 22.18 22.71 0.28 o 3 4 0 5.13 4.91 0.15 o 4 4 0 0.43 0.83 0.11 o 5 4 0 15.69 12.97 0.23 o 6 4 0 20.08 19.37 0.40 o 7 4 0 0.23 0.29 0.12 o 8 4 0 12.63 13.79 0.34 o 9 4 0 20.11 20.07 0.48 o 10 4 0 19.78 19.56 0.63 o 11 4 0 49.88 48.06 1.06 o 1 5 0 3.97 3.75 0.18 o 2 5 0 11.70 12.38 0.28 o 3 5 0 58.04 55.35 0.56 o 4 5 0 40.55 37.84 0.46 o 5 5 0 0.68 0.70 0.16 o 6 5 0 5.18 5.83 0.25 o 7 5 0 15.66 17.22 0.40 o 8 5 0 50.81 54.11 0.68 o 9 5 0 0.07 0.10 0.22 o 0 6 0 89.75 93.43 1.32 o 1 6 0 13.85 14.40 0.34 o 2 6 0 1.50 1.31 0.17 o 3 6 0 0.85 1.31 0.17 o 4 6 0 2.20 2.00 0.26 o 5 6 0 32.31 33.47 0.65 o 6 6 0 9.09 7.70 0.32 o -13 1 1 0.10 0.33 0.19 o -12 1 1 10.94 10.40 0.35 o -11 1 1 0.46 0.62 0.13 o -10 1 1 72.37 72.00 0.58 o -9 1 1 176.05 173.02 1.13 o -8 1 1 79.28 75.67 0.68 o -7 1 1 0.01 0.64 0.07 o -6 1 1 16.90 17.01 0.19 o -5 1 1 260.72 272.41 1.26 o -4 1 1 12.35 14.09 0.15 o -3 1 1 429.54 452.55 1.93 o -2 1 1 594.03 641.22 2.56 o -1 1 1 92.61 97.84 0.44 o 0 1 1 669.84 685.48 2.93 o 1 1 1 671.14 711.53 2.84 o 2 1 1 6072.17 6171.66 33.24 o 3 1 1 18.18 21.09 0.18 o 4 1 1 87.18 96.08 0.47 o 5 1 1 122.22 129.33 0.61 o 6 1 1 24.56 27.76 0.23 o 7 1 1 63.02 57.70 0.42 o 8 1 1 45.19 39.79 0.33 o 9 1 1 111.10 112.77 0.92 o 10 1 1 0.79 0.40 0.16 o 11 1 1 108.96 108.74 0.99 o 12 1 1 2.42 3.13 0.24 o 13 1 1 92.49 93.37 0.98 o -13 2 1 20.38 22.18 0.56 o -12 2 1 2.61 2.39 0.22 o -11 2 1 0.36 0.32 0.13 o -10 2 1 4.25 4.17 0.17 o -9 2 1 60.08 59.86 0.51 o -8 2 1 63.37 63.54 0.46 o -7 2 1 908.33 884.12 3.85 o -6 2 1 34.58 31.91 0.28 o -5 2 1 18.43 11.82 0.15 o -4 2 1 62.55 73.27 0.40 o -3 2 1 81.57 91.66 0.46 o -2 2 1 43.66 44.85 0.29 o -1 2 1 3.08 2.24 0.07 o 0 2 1 18.89 17.75 0.15 o 1 2 1 4.09 4.34 0.10 o 2 2 1 1730.50 1922.10 9.68 o 3 2 1 0.00 -0.04 0.05 o 4 2 1 1885.49 1946.60 7.67 o 5 2 1 0.88 1.80 0.08 o 6 2 1 80.40 67.88 0.40 o 7 2 1 86.18 84.46 0.53 o 8 2 1 7.71 8.66 0.19 o 9 2 1 1.19 1.88 0.13 o 10 2 1 0.22 0.31 0.13 o 11 2 1 2.18 2.02 0.20 o 12 2 1 16.65 18.43 0.42 o 13 2 1 89.09 86.26 0.94 o -12 3 1 19.94 18.63 0.50 o -11 3 1 5.69 4.52 0.25 o -10 3 1 10.91 10.80 0.29 o -9 3 1 39.55 37.94 0.41 o -8 3 1 0.10 0.28 0.10 o -7 3 1 16.94 17.73 0.24 o -6 3 1 22.04 20.30 0.24 o -5 3 1 199.94 183.15 0.87 o -4 3 1 44.28 47.20 0.31 o -3 3 1 8.40 7.26 0.14 o -2 3 1 4.11 5.37 0.12 o -1 3 1 157.65 162.15 0.90 o 0 3 1 359.43 378.20 1.71 o 1 3 1 22.53 20.40 0.19 o 2 3 1 110.00 110.02 0.59 o 3 3 1 0.73 0.86 0.07 o 4 3 1 155.70 159.56 0.99 o 5 3 1 0.09 0.10 0.07 o 6 3 1 160.07 165.18 0.88 o 7 3 1 0.03 0.20 0.09 o 8 3 1 4.02 3.40 0.14 o 9 3 1 14.24 15.74 0.28 o 10 3 1 1.22 0.96 0.15 o 11 3 1 62.66 62.35 0.73 o 12 3 1 6.21 8.66 0.33 o -11 4 1 1.69 2.39 0.34 o -10 4 1 10.29 11.45 0.70 o -9 4 1 0.73 0.55 0.20 o -8 4 1 5.83 6.49 0.42 o -7 4 1 56.96 55.00 0.62 o -6 4 1 12.79 12.37 0.30 o -5 4 1 19.25 20.96 0.31 o -4 4 1 0.81 0.54 0.10 o -3 4 1 159.93 156.28 1.02 o -2 4 1 125.09 119.46 0.76 o -1 4 1 0.59 0.76 0.12 o 0 4 1 3.60 4.14 0.14 o 1 4 1 101.87 97.45 0.65 o 2 4 1 31.99 28.37 0.31 o 3 4 1 9.11 8.54 0.22 o 4 4 1 42.99 36.93 0.39 o 5 4 1 34.83 31.39 0.37 o 6 4 1 0.11 0.02 0.11 o 7 4 1 2.39 3.25 0.17 o 8 4 1 30.43 29.65 0.46 o 9 4 1 64.29 71.22 0.76 o 10 4 1 9.45 11.69 0.79 o 11 4 1 11.61 9.84 0.72 o -9 5 1 50.59 47.95 1.22 o -8 5 1 10.33 13.76 0.38 o -7 5 1 34.32 34.34 0.53 o -6 5 1 1.51 2.10 0.20 o -5 5 1 0.28 0.02 0.15 o -4 5 1 22.77 21.00 0.35 o -3 5 1 15.51 14.89 0.34 o -2 5 1 0.78 0.71 0.13 o -1 5 1 16.75 14.43 0.29 o 0 5 1 6.87 5.31 0.20 o 1 5 1 0.85 0.86 0.12 o 2 5 1 209.01 205.07 1.31 o 3 5 1 1.11 1.16 0.13 o 4 5 1 18.55 14.57 0.27 o 5 5 1 0.49 0.28 0.13 o 6 5 1 0.97 1.42 0.18 o 7 5 1 35.17 40.07 0.73 o 8 5 1 11.65 10.23 0.41 o 9 5 1 0.01 -0.14 0.22 o -6 6 1 37.28 40.67 0.63 o -5 6 1 10.36 10.58 0.36 o -4 6 1 1.85 1.21 0.20 o -3 6 1 0.06 0.05 0.15 o -2 6 1 1.78 1.77 0.18 o -1 6 1 37.29 37.87 0.50 o 0 6 1 44.31 45.73 0.80 o 1 6 1 12.19 12.39 0.36 o 2 6 1 3.00 2.47 0.21 o 3 6 1 4.59 4.29 0.25 o 4 6 1 12.43 11.78 0.36 o 5 6 1 41.80 41.45 0.61 o 6 6 1 5.65 4.14 0.26 o -13 0 2 3.03 3.87 0.36 o -12 0 2 30.51 30.38 0.57 o -11 0 2 0.16 0.17 0.21 o -10 0 2 92.81 89.83 0.95 o -9 0 2 28.00 26.54 0.59 o -8 0 2 0.33 0.29 0.12 o -7 0 2 0.91 0.83 0.12 o -6 0 2 11.94 17.50 0.43 o -5 0 2 663.84 765.86 5.02 o -4 0 2 1.24 0.99 0.09 o -3 0 2 1867.45 1775.59 11.31 o -2 0 2 105.09 107.40 0.68 o -1 0 2 5248.39 4576.98 43.81 o 0 0 2 2333.50 2259.25 14.67 o 1 0 2 610.97 600.34 3.92 o 2 0 2 0.21 0.50 0.09 o 3 0 2 0.00 -0.05 0.05 o 4 0 2 17.08 13.67 0.26 o 5 0 2 1.78 1.32 0.08 o 6 0 2 739.17 746.72 4.28 o 7 0 2 75.59 80.78 0.64 o 8 0 2 2.87 3.14 0.18 o 9 0 2 142.51 144.91 1.59 o 10 0 2 267.07 256.56 2.54 o 11 0 2 213.08 225.03 2.36 o 12 0 2 0.01 -0.24 0.24 o 13 0 2 2.50 2.45 0.36 o -13 1 2 0.33 0.46 0.20 o -12 1 2 16.68 16.15 0.32 o -11 1 2 10.81 11.03 0.26 o -10 1 2 75.92 73.76 0.59 o -9 1 2 12.57 11.42 0.23 o -8 1 2 162.58 155.42 0.92 o -7 1 2 87.97 95.06 0.56 o -6 1 2 28.49 26.74 0.41 o -5 1 2 198.81 191.07 0.92 o -4 1 2 0.25 0.93 0.06 o -3 1 2 298.12 348.54 1.44 o -2 1 2 67.19 75.13 0.36 o -1 1 2 82.62 80.41 0.39 o 0 1 2 359.64 360.74 1.45 o 1 1 2 2026.70 2057.47 7.52 o 2 1 2 1344.00 1437.19 5.27 o 3 1 2 101.27 111.08 0.48 o 4 1 2 984.96 1061.04 6.55 o 5 1 2 3.85 3.34 0.08 o 6 1 2 35.17 31.45 0.22 o 7 1 2 8.44 7.99 0.15 o 8 1 2 170.32 161.83 0.86 o 9 1 2 31.42 32.90 0.53 o 10 1 2 2.95 2.60 0.20 o 11 1 2 66.34 67.90 0.75 o 12 1 2 25.15 23.81 0.48 o 13 1 2 70.99 69.68 0.84 o -13 2 2 0.42 0.48 0.23 o -12 2 2 20.82 20.94 0.93 o -11 2 2 0.68 0.51 0.13 o -10 2 2 16.56 15.74 0.29 o -9 2 2 20.74 22.09 0.32 o -8 2 2 55.60 49.49 0.43 o -7 2 2 20.33 15.49 0.21 o -6 2 2 110.32 104.13 0.60 o -5 2 2 13.02 11.93 0.15 o -4 2 2 3.15 2.74 0.10 o -3 2 2 154.30 167.89 0.81 o -2 2 2 22.77 22.74 0.24 o -1 2 2 16.05 17.47 0.16 o 0 2 2 2.32 2.87 0.08 o 1 2 2 12.12 12.72 0.14 o 2 2 2 125.63 141.65 0.65 o 3 2 2 528.67 559.09 2.28 o 4 2 2 508.12 550.39 2.26 o 5 2 2 13.95 14.16 0.17 o 6 2 2 26.73 25.80 0.23 o 7 2 2 2.16 2.17 0.11 o 8 2 2 20.45 20.58 0.25 o 9 2 2 7.24 6.95 0.22 o 10 2 2 0.49 0.65 0.23 o 11 2 2 1.76 2.21 0.21 o 12 2 2 1.66 2.22 0.23 o 13 2 2 2.03 2.25 0.25 o -12 3 2 0.02 0.08 0.21 o -11 3 2 32.31 32.31 0.89 o -10 3 2 1.39 1.84 0.21 o -9 3 2 0.11 0.24 0.13 o -8 3 2 9.27 9.90 0.22 o -7 3 2 10.85 9.87 0.19 o -6 3 2 138.91 133.70 0.75 o -5 3 2 752.33 734.78 3.02 o -4 3 2 26.84 23.61 0.21 o -3 3 2 58.70 60.82 0.40 o -2 3 2 0.02 0.02 0.06 o -1 3 2 1.04 0.67 0.06 o 0 3 2 194.77 202.21 0.98 o 1 3 2 14.67 12.66 0.16 o 2 3 2 25.70 25.50 0.23 o 3 3 2 0.01 0.05 0.06 o 4 3 2 163.32 173.27 0.82 o 5 3 2 53.51 58.52 0.38 o 6 3 2 768.30 725.28 3.00 o 7 3 2 14.09 11.95 0.21 o 8 3 2 8.04 8.36 0.21 o 9 3 2 0.25 0.84 0.23 o 10 3 2 1.00 1.53 0.18 o 11 3 2 36.64 38.93 0.58 o 12 3 2 0.00 0.08 0.19 o -11 4 2 1.47 1.34 0.41 o -10 4 2 12.99 11.76 0.42 o -9 4 2 10.76 12.02 0.40 o -8 4 2 1.23 1.51 0.18 o -7 4 2 71.19 68.94 0.71 o -6 4 2 7.72 8.16 0.27 o -5 4 2 0.10 0.06 0.12 o -4 4 2 60.21 60.34 0.55 o -3 4 2 189.83 182.72 1.18 o -2 4 2 83.83 88.30 0.68 o -1 4 2 4.53 4.81 0.15 o 0 4 2 0.19 0.13 0.08 o 1 4 2 37.63 38.74 0.36 o 2 4 2 3.59 4.01 0.14 o 3 4 2 7.02 6.02 0.17 o 4 4 2 105.19 88.70 0.68 o 5 4 2 17.26 14.56 0.24 o 6 4 2 47.53 47.95 0.49 o 7 4 2 18.05 16.95 0.35 o 8 4 2 75.01 68.12 0.72 o 9 4 2 21.98 24.97 0.46 o 10 4 2 16.67 16.38 0.57 o -9 5 2 18.12 17.98 0.51 o -8 5 2 18.15 16.76 0.51 o -7 5 2 14.66 15.58 0.39 o -6 5 2 0.82 0.51 0.16 o -5 5 2 6.92 6.69 0.27 o -4 5 2 0.25 0.26 0.13 o -3 5 2 3.69 3.71 0.19 o -2 5 2 52.63 53.31 0.55 o -1 5 2 65.32 65.06 0.62 o 0 5 2 0.41 0.54 0.16 o 1 5 2 7.37 6.91 0.20 o 2 5 2 56.58 54.80 0.50 o 3 5 2 95.43 88.50 0.68 o 4 5 2 1.23 1.38 0.16 o 5 5 2 1.82 1.57 0.16 o 6 5 2 8.23 8.00 0.25 o 7 5 2 10.59 11.69 0.41 o 8 5 2 5.59 5.97 0.39 o 9 5 2 10.97 12.10 0.46 o -6 6 2 29.53 31.02 0.74 o -5 6 2 3.67 4.18 0.27 o -4 6 2 45.76 47.36 0.76 o -3 6 2 28.43 28.96 0.45 o -2 6 2 5.92 6.86 0.30 o -1 6 2 3.04 2.81 0.30 o 0 6 2 37.92 39.36 0.52 o 1 6 2 33.86 32.73 0.53 o 2 6 2 0.02 0.16 0.17 o 3 6 2 2.29 2.13 0.21 o 4 6 2 38.85 35.16 0.56 o 5 6 2 25.12 23.67 0.56 o 6 6 2 0.29 -0.12 0.27 o -13 1 3 4.57 5.95 0.29 o -12 1 3 71.24 72.92 0.65 o -11 1 3 0.25 0.29 0.13 o -10 1 3 2.55 2.58 0.15 o -9 1 3 3.09 2.15 0.13 o -8 1 3 0.42 0.60 0.12 o -7 1 3 105.55 111.89 0.70 o -6 1 3 103.22 110.07 0.60 o -5 1 3 23.77 28.15 0.23 o -4 1 3 55.26 70.52 0.40 o -3 1 3 372.79 416.21 1.71 o -2 1 3 23.37 22.17 0.16 o -1 1 3 1640.43 1625.06 7.49 o 0 1 3 0.00 -0.04 0.04 o 1 1 3 867.86 942.13 3.74 o 2 1 3 57.33 57.71 0.30 o 3 1 3 17.49 21.84 0.18 o 4 1 3 535.22 584.14 2.54 o 5 1 3 15.50 15.66 0.15 o 6 1 3 28.07 29.34 0.21 o 7 1 3 0.05 0.10 0.06 o 8 1 3 76.18 73.72 0.60 o 9 1 3 5.55 5.90 0.23 o 10 1 3 7.62 7.03 0.30 o 11 1 3 4.44 5.15 0.26 o 12 1 3 67.90 69.45 0.81 o 13 1 3 4.33 4.47 0.29 o -12 2 3 2.69 3.45 0.21 o -11 2 3 0.04 0.01 0.13 o -10 2 3 4.90 4.98 0.20 o -9 2 3 10.15 10.38 0.23 o -8 2 3 197.58 192.50 1.34 o -7 2 3 0.10 -0.08 0.08 o -6 2 3 121.15 114.94 0.65 o -5 2 3 0.53 0.38 0.06 o -4 2 3 4.31 2.97 0.08 o -3 2 3 316.70 331.66 1.40 o -2 2 3 13.61 18.56 0.17 o -1 2 3 72.75 83.69 0.50 o 0 2 3 1.86 2.55 0.07 o 1 2 3 15.70 22.50 0.17 o 2 2 3 350.55 381.77 1.59 o 3 2 3 1211.03 1281.56 5.84 o 4 2 3 275.48 291.75 1.26 o 5 2 3 7.43 9.17 0.14 o 6 2 3 22.00 20.68 0.21 o 7 2 3 1.39 1.02 0.10 o 8 2 3 71.78 59.15 0.65 o 9 2 3 3.99 3.34 0.17 o 10 2 3 37.42 34.70 0.51 o 11 2 3 1.83 1.53 0.20 o 12 2 3 24.89 24.32 0.49 o -12 3 3 0.33 0.08 0.23 o -11 3 3 3.59 4.20 0.36 o -10 3 3 13.95 13.45 0.36 o -9 3 3 6.55 6.30 0.25 o -8 3 3 1.00 0.87 0.13 o -7 3 3 0.04 0.13 0.09 o -6 3 3 158.26 144.16 0.87 o -5 3 3 25.94 30.72 0.31 o -4 3 3 106.98 102.26 0.59 o -3 3 3 9.72 11.32 0.16 o -2 3 3 0.80 0.82 0.07 o -1 3 3 10.87 13.78 0.17 o 0 3 3 21.13 21.93 0.23 o 1 3 3 49.94 57.39 0.37 o 2 3 3 7.09 7.20 0.14 o 3 3 3 30.80 30.97 0.27 o 4 3 3 5.27 6.72 0.21 o 5 3 3 328.79 323.44 1.43 o 6 3 3 12.17 21.39 0.23 o 7 3 3 31.23 29.34 0.33 o 8 3 3 0.01 -0.10 0.10 o 9 3 3 1.82 2.20 0.17 o 10 3 3 16.14 17.23 0.39 o 11 3 3 16.49 19.46 0.50 o 12 3 3 8.46 8.17 0.42 o -10 4 3 12.03 13.01 0.69 o -9 4 3 7.46 7.79 0.35 o -8 4 3 0.58 0.33 0.15 o -7 4 3 25.33 24.13 0.42 o -6 4 3 16.05 16.85 0.34 o 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