#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102585.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_2102585_Fobs loop_ _publ_author_name 'Harada, Jun' 'Harakawa, Mayuko' 'Ogawa, Keiichiro' _publ_section_title ; Torsional vibration and central bond length of N-benzylideneanilines ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 578 _journal_page_last 588 _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 118.341 _cell_angle_gamma 90.000 _cell_length_a 11.8429 _cell_length_b 7.7182 _cell_length_c 12.1211 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7100 _[local]_cod_data_source_file bk50071_90Ksup3.hkl _[local]_cod_data_source_block 1_90K #BEGIN Tags that were not found in dictionaries: _shelx_title ' N-Benzylideneaniline at 90K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.31 _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 1261.34 1153.76 10.89 o 2 0 0 2454.89 2304.54 15.75 o 3 0 0 29.45 41.08 1.04 o 4 0 0 55.49 42.50 0.93 o 5 0 0 743.66 766.90 5.52 o 6 0 0 168.66 189.80 1.73 o 7 0 0 0.52 1.06 0.48 o 8 0 0 2297.22 2222.95 15.46 o 9 0 0 26.32 25.18 0.81 o 10 0 0 154.48 155.51 2.16 o 11 0 0 66.29 58.14 1.45 o 12 0 0 14.30 10.71 1.07 o 13 0 0 0.23 1.46 0.92 o 14 0 0 8.15 14.78 1.29 o 1 1 0 173.32 164.00 1.14 o 2 1 0 851.54 865.59 4.90 o 3 1 0 758.68 735.43 3.67 o 4 1 0 100.06 98.26 0.66 o 5 1 0 427.20 434.35 2.18 o 6 1 0 287.90 334.49 1.91 o 7 1 0 742.12 739.66 3.87 o 8 1 0 62.85 60.62 0.79 o 9 1 0 377.32 367.83 2.23 o 10 1 0 20.05 17.40 0.54 o 11 1 0 1.42 2.47 0.54 o 12 1 0 13.53 12.04 0.79 o 13 1 0 99.41 113.78 1.82 o 14 1 0 76.12 84.71 1.93 o 0 2 0 8111.53 7846.73 68.90 o 1 2 0 3746.58 3655.38 17.56 o 2 2 0 1270.60 1270.57 6.64 o 3 2 0 141.12 131.55 0.92 o 4 2 0 13.11 8.77 0.27 o 5 2 0 16.24 11.56 0.32 o 6 2 0 1020.93 1016.73 4.82 o 7 2 0 468.84 461.67 2.42 o 8 2 0 118.73 113.26 1.01 o 9 2 0 14.10 14.95 0.58 o 10 2 0 0.00 -0.34 0.42 o 11 2 0 13.72 14.51 0.62 o 12 2 0 2.07 2.44 0.66 o 13 2 0 0.01 -0.65 0.65 o 14 2 0 1.87 3.26 0.85 o 1 3 0 465.39 472.98 2.49 o 2 3 0 48.04 50.51 0.50 o 3 3 0 8.91 8.00 0.28 o 4 3 0 632.79 627.68 3.50 o 5 3 0 2.43 3.37 0.29 o 6 3 0 0.03 -0.29 0.29 o 7 3 0 550.16 551.15 3.04 o 8 3 0 413.56 419.97 2.70 o 9 3 0 33.38 31.61 0.91 o 10 3 0 104.47 105.20 1.42 o 11 3 0 20.55 23.07 0.79 o 12 3 0 57.68 61.42 2.12 o 13 3 0 4.75 7.51 0.82 o 14 3 0 0.69 -0.20 0.73 o 0 4 0 1116.11 1172.69 8.26 o 1 4 0 706.63 741.73 5.71 o 2 4 0 204.01 222.67 1.44 o 3 4 0 270.01 280.05 1.83 o 4 4 0 0.09 -0.04 0.27 o 5 4 0 444.40 446.24 2.69 o 6 4 0 322.77 294.15 1.97 o 7 4 0 130.60 130.53 1.25 o 8 4 0 0.38 0.40 0.41 o 9 4 0 1.25 1.43 0.50 o 10 4 0 2.83 2.99 0.55 o 11 4 0 20.54 17.62 0.82 o 12 4 0 16.00 18.58 0.84 o 13 4 0 0.48 -1.08 1.08 o 1 5 0 74.98 78.47 0.83 o 2 5 0 16.41 18.74 0.46 o 3 5 0 91.61 89.12 0.92 o 4 5 0 303.13 325.48 2.12 o 5 5 0 13.82 10.61 0.51 o 6 5 0 108.23 95.98 1.14 o 7 5 0 344.91 348.57 3.42 o 8 5 0 0.01 0.14 0.44 o 9 5 0 87.86 79.85 1.16 o 10 5 0 13.13 11.43 0.61 o 11 5 0 45.80 51.43 1.51 o 12 5 0 137.71 139.39 2.10 o 13 5 0 4.41 3.54 0.95 o 0 6 0 2122.07 2257.64 15.72 o 1 6 0 74.71 75.88 0.82 o 2 6 0 5.11 5.74 0.41 o 3 6 0 3.97 4.71 0.45 o 4 6 0 18.55 19.70 0.59 o 5 6 0 58.02 60.55 1.40 o 6 6 0 0.14 0.29 0.47 o 7 6 0 12.08 13.73 0.85 o 8 6 0 218.20 217.02 2.40 o 9 6 0 2.63 2.20 0.50 o 10 6 0 11.66 11.74 0.77 o 11 6 0 24.71 22.69 1.71 o 12 6 0 2.98 5.41 0.83 o 1 7 0 6.38 6.87 0.42 o 2 7 0 1.46 1.23 0.36 o 3 7 0 42.27 43.78 0.85 o 4 7 0 7.97 6.97 0.49 o 5 7 0 533.14 522.72 3.94 o 6 7 0 120.90 112.04 1.50 o 7 7 0 1.00 0.45 0.52 o 8 7 0 0.27 0.31 0.49 o 9 7 0 28.58 29.10 1.12 o 10 7 0 15.94 18.29 0.87 o 11 7 0 9.01 9.71 0.90 o 0 8 0 51.82 53.65 1.30 o 1 8 0 36.71 40.14 0.95 o 2 8 0 77.04 79.78 1.11 o 3 8 0 0.00 -0.42 0.42 o 4 8 0 40.28 42.88 1.13 o 5 8 0 1.44 2.34 0.55 o 6 8 0 5.35 4.68 0.61 o 7 8 0 0.01 -0.61 0.61 o 8 8 0 19.29 16.95 0.85 o 9 8 0 0.84 1.19 0.66 o 1 9 0 17.71 18.21 0.85 o 2 9 0 3.58 4.44 0.57 o 3 9 0 5.96 6.10 0.56 o 4 9 0 234.24 241.64 2.42 o 5 9 0 38.15 34.01 1.38 o 6 9 0 6.88 4.67 0.78 o 7 9 0 15.81 16.86 0.86 o 8 9 0 0.48 1.01 0.67 o 0 10 0 32.99 36.26 2.51 o 1 10 0 6.91 8.10 1.33 o 2 10 0 13.88 14.93 0.90 o 3 10 0 187.34 191.79 6.14 o 4 10 0 0.28 0.77 1.03 o 5 10 0 229.21 229.83 3.21 o -15 1 1 8.19 8.91 0.97 o -14 1 1 0.16 -0.40 0.76 o -13 1 1 25.21 27.08 0.97 o -12 1 1 3.28 2.45 0.54 o -11 1 1 73.06 71.40 1.06 o -10 1 1 90.25 83.80 0.91 o -9 1 1 33.36 31.58 0.66 o -8 1 1 40.84 35.20 0.67 o -7 1 1 17.85 27.92 0.57 o -6 1 1 24.30 22.41 0.48 o -5 1 1 450.75 472.14 2.49 o -4 1 1 8.57 10.46 0.24 o -3 1 1 16.68 13.59 0.30 o -2 1 1 10.43 9.71 0.25 o -1 1 1 603.60 566.96 3.24 o 0 1 1 8.00 -0.19 0.19 o 1 1 1 2926.06 2894.73 16.11 o 2 1 1 305.98 276.68 1.92 o 3 1 1 129.31 122.95 0.87 o 4 1 1 65.32 71.24 0.66 o 5 1 1 69.38 68.29 0.59 o 6 1 1 10.02 9.21 0.32 o 7 1 1 131.71 127.76 1.04 o 8 1 1 72.87 66.84 0.95 o 9 1 1 359.70 353.27 2.76 o 10 1 1 1.50 1.34 0.52 o 11 1 1 0.09 0.39 0.53 o 12 1 1 5.05 6.48 0.65 o 13 1 1 25.45 27.31 1.07 o 14 1 1 8.84 8.23 0.98 o -14 2 1 12.02 12.29 0.89 o -13 2 1 118.45 118.05 1.81 o -12 2 1 30.92 32.38 0.93 o -11 2 1 6.77 5.88 0.52 o -10 2 1 7.56 7.52 0.54 o -9 2 1 373.26 372.24 2.24 o -8 2 1 46.06 49.22 0.72 o -7 2 1 129.73 130.24 1.02 o -6 2 1 7.65 9.15 0.29 o -5 2 1 603.17 634.15 3.07 o -4 2 1 146.48 145.04 0.87 o -3 2 1 123.96 114.46 0.80 o -2 2 1 669.97 655.35 3.51 o -1 2 1 8838.48 8518.69 71.98 o 0 2 1 230.20 235.22 1.30 o 1 2 1 3090.30 3087.18 15.86 o 2 2 1 934.54 933.74 4.95 o 3 2 1 401.67 422.20 2.58 o 4 2 1 176.18 200.17 1.62 o 5 2 1 159.64 181.45 1.56 o 6 2 1 78.35 81.62 0.80 o 7 2 1 447.62 412.21 2.54 o 8 2 1 4.56 2.59 0.47 o 9 2 1 130.62 129.84 1.90 o 10 2 1 0.09 -0.09 0.45 o 11 2 1 4.90 5.61 1.09 o 12 2 1 0.02 -0.61 0.61 o 13 2 1 99.59 111.10 2.76 o -14 3 1 26.02 27.57 1.30 o -13 3 1 90.52 96.32 1.72 o -12 3 1 32.12 34.24 0.98 o -11 3 1 2.03 2.67 0.56 o -10 3 1 39.95 43.20 0.98 o -9 3 1 31.52 31.03 0.90 o -8 3 1 18.22 19.24 0.53 o -7 3 1 0.46 0.23 0.31 o -6 3 1 1.88 0.74 0.28 o -5 3 1 862.67 939.72 4.75 o -4 3 1 35.88 38.85 0.55 o -3 3 1 26.31 27.26 0.40 o -2 3 1 1.51 1.89 0.19 o -1 3 1 267.24 280.97 1.56 o 0 3 1 5.80 6.38 0.22 o 1 3 1 951.99 1006.06 5.34 o 2 3 1 101.73 113.79 0.88 o 3 3 1 374.95 433.35 2.70 o 4 3 1 395.88 403.71 2.43 o 5 3 1 28.64 35.02 0.59 o 6 3 1 54.57 52.86 0.89 o 7 3 1 13.34 13.61 0.52 o 8 3 1 33.13 28.48 0.70 o 9 3 1 24.14 26.83 0.73 o 10 3 1 2.78 2.26 0.49 o 11 3 1 101.31 105.22 2.17 o 12 3 1 50.54 53.00 1.40 o 13 3 1 83.77 92.07 1.78 o -14 4 1 1.12 2.16 0.91 o -13 4 1 98.39 106.58 1.84 o -12 4 1 43.68 44.94 1.26 o -11 4 1 10.41 10.68 0.87 o -10 4 1 7.43 7.17 0.60 o -9 4 1 48.19 45.63 0.96 o -8 4 1 20.74 17.42 0.59 o -7 4 1 291.96 286.93 1.98 o -6 4 1 28.80 32.04 0.63 o -5 4 1 16.11 18.74 0.48 o -4 4 1 18.85 19.10 0.45 o -3 4 1 165.86 173.76 1.20 o -2 4 1 70.40 80.87 0.90 o -1 4 1 309.72 310.37 1.76 o 0 4 1 11.50 13.92 0.40 o 1 4 1 883.51 934.05 4.72 o 2 4 1 167.22 160.48 1.18 o 3 4 1 26.83 27.74 0.57 o 4 4 1 167.68 180.80 1.35 o 5 4 1 160.61 166.04 1.31 o 6 4 1 361.81 342.33 2.48 o 7 4 1 8.95 8.11 0.51 o 8 4 1 107.19 108.55 1.43 o 9 4 1 1.96 1.75 0.47 o 10 4 1 0.24 0.85 0.52 o 11 4 1 0.27 -0.19 0.56 o 12 4 1 1.03 1.30 0.73 o 13 4 1 63.39 70.72 2.71 o -13 5 1 0.01 -0.95 1.09 o -12 5 1 5.84 5.83 0.76 o -11 5 1 15.67 18.58 0.89 o -10 5 1 9.60 8.79 0.64 o -9 5 1 17.86 16.75 0.64 o -8 5 1 37.04 36.28 0.87 o -7 5 1 3.23 3.18 0.39 o -6 5 1 659.91 673.60 4.47 o -5 5 1 164.70 169.04 1.51 o -4 5 1 93.97 98.97 1.37 o -3 5 1 0.62 0.12 0.27 o -2 5 1 0.37 -0.24 0.26 o -1 5 1 4.98 7.08 0.33 o 0 5 1 0.03 0.48 0.26 o 1 5 1 17.56 18.27 0.42 o 2 5 1 540.05 588.99 3.41 o 3 5 1 3.64 5.39 0.38 o 4 5 1 43.95 44.27 0.77 o 5 5 1 134.00 138.85 1.34 o 6 5 1 11.51 10.71 0.59 o 7 5 1 254.55 250.85 3.80 o 8 5 1 48.79 44.90 1.27 o 9 5 1 25.50 24.94 0.75 o 10 5 1 0.06 0.42 0.73 o 11 5 1 0.09 0.56 0.62 o 12 5 1 1.28 1.32 0.67 o -12 6 1 4.92 5.39 0.82 o -11 6 1 38.96 41.38 1.29 o -10 6 1 9.62 7.12 0.66 o -9 6 1 4.31 5.27 0.59 o -8 6 1 19.07 18.37 0.67 o -7 6 1 60.32 56.46 0.99 o -6 6 1 173.95 171.95 1.86 o -5 6 1 11.05 11.40 0.53 o -4 6 1 190.75 197.62 1.69 o -3 6 1 13.79 11.32 0.45 o -2 6 1 12.98 11.44 0.41 o -1 6 1 89.04 98.42 1.37 o 0 6 1 7.18 9.07 0.39 o 1 6 1 2.39 4.37 0.58 o 2 6 1 1.39 1.10 0.39 o 3 6 1 39.98 40.66 0.77 o 4 6 1 18.40 18.87 0.58 o 5 6 1 91.59 88.96 1.26 o 6 6 1 60.63 58.80 1.56 o 7 6 1 12.46 13.54 0.68 o 8 6 1 12.77 11.80 0.62 o 9 6 1 4.14 4.20 0.55 o 10 6 1 0.43 1.35 0.56 o 11 6 1 8.13 7.25 0.74 o -11 7 1 48.76 48.22 1.42 o -10 7 1 12.59 9.09 0.76 o -9 7 1 4.51 3.48 0.62 o -8 7 1 14.47 15.79 0.74 o -7 7 1 21.62 17.51 0.79 o -6 7 1 148.39 150.42 1.73 o -5 7 1 306.66 315.16 3.00 o -4 7 1 57.69 60.56 0.97 o -3 7 1 1.78 2.33 0.42 o -2 7 1 0.04 -0.34 0.38 o -1 7 1 40.87 43.76 0.69 o 0 7 1 0.12 0.01 0.34 o 1 7 1 189.94 190.44 1.52 o 2 7 1 28.73 29.16 0.75 o 3 7 1 34.23 37.75 0.86 o 4 7 1 49.37 48.47 0.91 o 5 7 1 0.24 0.03 0.49 o 6 7 1 0.76 0.57 0.50 o 7 7 1 0.13 -0.01 0.52 o 8 7 1 0.93 1.71 0.53 o 9 7 1 64.46 61.80 1.19 o 10 7 1 0.19 -0.24 0.62 o -10 8 1 1.08 1.23 0.67 o -9 8 1 30.90 30.76 1.02 o -8 8 1 1.45 1.27 0.60 o -7 8 1 0.00 0.14 0.55 o -6 8 1 94.29 90.05 1.60 o -5 8 1 135.52 140.13 2.75 o -4 8 1 181.24 182.42 1.84 o -3 8 1 33.61 38.30 0.88 o -2 8 1 1.22 0.77 0.44 o -1 8 1 226.00 228.63 2.15 o 0 8 1 7.81 8.40 0.58 o 1 8 1 10.63 11.48 0.55 o 2 8 1 153.20 161.14 1.59 o 3 8 1 17.34 18.19 0.79 o 4 8 1 197.64 196.10 2.64 o 5 8 1 68.74 72.74 1.28 o 6 8 1 6.52 6.57 0.65 o 7 8 1 106.52 114.46 1.66 o 8 8 1 0.83 1.07 0.62 o 9 8 1 11.30 11.88 1.00 o -8 9 1 0.86 0.75 0.66 o -7 9 1 12.09 13.06 0.81 o -6 9 1 11.79 9.67 0.84 o -5 9 1 169.77 177.39 2.69 o -4 9 1 4.97 5.05 0.63 o -3 9 1 1.74 0.71 0.53 o -2 9 1 1.09 0.63 0.52 o -1 9 1 12.12 11.12 0.83 o 0 9 1 0.00 -0.55 0.55 o 1 9 1 74.35 69.28 1.39 o 2 9 1 0.22 -0.51 0.51 o 3 9 1 98.46 103.08 2.40 o 4 9 1 189.64 186.40 3.35 o 5 9 1 23.11 25.75 0.93 o 6 9 1 77.74 75.42 2.22 o 7 9 1 0.18 -1.14 1.14 o -6 10 1 20.19 19.96 0.92 o -5 10 1 38.02 37.19 1.49 o -4 10 1 20.73 19.88 1.45 o -3 10 1 9.60 9.90 0.99 o -2 10 1 14.95 17.03 1.08 o -1 10 1 5.99 7.02 0.78 o 0 10 1 0.10 -0.31 0.64 o 1 10 1 0.54 -0.17 0.65 o 2 10 1 12.32 13.29 1.13 o 3 10 1 10.15 9.28 0.99 o 4 10 1 22.16 23.76 1.07 o 5 10 1 19.80 18.96 1.58 o -15 0 2 32.02 31.68 2.23 o -14 0 2 23.15 26.71 2.54 o -13 0 2 71.95 79.98 2.04 o -12 0 2 30.09 23.97 0.82 o -11 0 2 124.82 102.96 1.44 o -10 0 2 199.21 193.69 2.01 o -9 0 2 667.97 638.08 4.91 o -8 0 2 169.89 169.11 1.74 o -7 0 2 81.21 82.45 1.09 o -6 0 2 3077.09 3505.28 23.86 o -5 0 2 2031.70 2139.60 14.66 o -4 0 2 447.24 456.49 3.33 o -3 0 2 692.54 687.78 4.84 o -2 0 2 1981.62 1929.11 13.26 o -1 0 2 174.35 178.68 1.55 o 0 0 2 237.13 214.78 1.61 o 1 0 2 46.98 34.83 1.06 o 2 0 2 1538.32 1449.40 9.99 o 3 0 2 915.32 901.77 6.35 o 4 0 2 230.36 257.26 1.83 o 5 0 2 231.55 236.13 2.03 o 6 0 2 71.67 58.11 1.50 o 7 0 2 73.17 69.40 1.13 o 8 0 2 82.77 80.31 2.72 o 9 0 2 30.69 31.21 1.22 o 10 0 2 6.07 5.89 0.80 o 11 0 2 131.29 130.23 2.68 o 12 0 2 30.10 32.01 2.53 o 13 0 2 62.78 75.19 2.31 o -15 1 2 1.76 4.59 1.07 o -14 1 2 37.17 41.64 1.25 o -13 1 2 0.00 0.35 0.73 o -12 1 2 27.45 24.23 0.69 o -11 1 2 39.04 44.33 0.74 o -10 1 2 32.60 26.21 0.61 o -9 1 2 9.81 11.26 0.44 o -8 1 2 83.42 78.42 0.83 o -7 1 2 88.66 97.28 0.84 o -6 1 2 703.66 770.23 3.93 o -5 1 2 134.03 138.84 0.92 o -4 1 2 32.13 31.83 0.44 o -3 1 2 275.00 268.62 1.45 o -2 1 2 2226.11 2213.10 13.42 o -1 1 2 35.05 32.23 0.36 o 0 1 2 15452.76 14310.41 144.70 o 1 1 2 1812.18 1808.46 9.39 o 2 1 2 2279.13 2327.59 14.28 o 3 1 2 0.53 0.55 0.19 o 4 1 2 15.49 19.96 0.53 o 5 1 2 2.44 0.59 0.24 o 6 1 2 1.24 0.45 0.29 o 7 1 2 454.88 439.85 2.72 o 8 1 2 2307.99 2296.54 12.18 o 9 1 2 13.77 11.96 0.65 o 10 1 2 0.63 0.78 0.53 o 11 1 2 7.35 10.17 0.68 o 12 1 2 16.81 19.12 1.43 o 13 1 2 13.84 17.62 1.51 o -15 2 2 21.94 25.21 1.49 o -14 2 2 2.36 3.83 0.86 o -13 2 2 9.69 12.85 0.71 o -12 2 2 4.81 4.01 0.56 o -11 2 2 175.11 156.39 1.70 o -10 2 2 57.52 59.90 0.79 o -9 2 2 265.65 262.87 1.88 o -8 2 2 207.95 211.08 1.43 o -7 2 2 5.48 5.62 0.31 o -6 2 2 146.02 151.07 1.04 o -5 2 2 1173.99 1317.11 6.10 o -4 2 2 128.41 125.75 0.85 o -3 2 2 65.05 65.14 0.66 o -2 2 2 1664.71 1634.65 8.39 o -1 2 2 1656.01 1660.08 8.63 o 0 2 2 10776.55 10438.53 69.19 o 1 2 2 998.79 1025.07 5.42 o 2 2 2 170.17 190.53 1.36 o 3 2 2 182.22 189.34 1.40 o 4 2 2 63.27 52.53 0.80 o 5 2 2 51.79 51.05 0.79 o 6 2 2 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