#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:59:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180885 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/25/2102591.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_2102591_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 102.446 _cell_angle_gamma 90.000 _cell_length_a 12.7478 _cell_length_b 6.9429 _cell_length_c 13.9980 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file bk50074_90Ksup9.hkl _cod_data_source_block 4_90K #BEGIN Tags that were not found in dictionaries: _shelx_title ' N-(4-nitrobenzylidene)-4-methoxyaniline at 90K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.15 _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 0 159.50 154.67 4.94 o 2 0 0 825.71 810.26 8.36 o 3 0 0 53.70 53.73 0.85 o 4 0 0 106.75 137.96 1.39 o 5 0 0 2336.36 2378.72 20.81 o 6 0 0 194.22 173.01 1.77 o 7 0 0 1.72 8.57 0.34 o 8 0 0 609.94 586.69 7.20 o 9 0 0 518.17 529.93 4.98 o 10 0 0 198.24 194.13 2.45 o 11 0 0 316.10 266.86 2.81 o 12 0 0 221.87 214.68 4.01 o 13 0 0 278.87 272.40 3.49 o 14 0 0 19.08 21.57 0.96 o 15 0 0 95.28 97.02 2.27 o 16 0 0 2.88 2.45 0.78 o 17 0 0 45.14 53.44 2.78 o 1 1 0 355.76 348.07 2.39 o 2 1 0 4357.66 4674.65 33.75 o 3 1 0 737.30 696.68 4.69 o 4 1 0 647.79 637.56 4.04 o 5 1 0 2043.65 2372.86 14.69 o 6 1 0 6.29 8.49 0.22 o 7 1 0 43.92 36.60 0.45 o 8 1 0 143.13 123.71 1.01 o 9 1 0 265.46 248.00 1.80 o 10 1 0 374.28 333.39 2.50 o 11 1 0 26.47 30.14 0.94 o 12 1 0 409.00 405.83 3.33 o 13 1 0 0.02 0.16 0.28 o 14 1 0 13.64 14.56 0.63 o 15 1 0 0.73 0.82 0.46 o 16 1 0 34.53 35.71 1.88 o 17 1 0 16.98 22.16 1.08 o 0 2 0 45432.04 32704.05 566.95 o 1 2 0 2475.05 2712.64 15.61 o 2 2 0 1268.36 1287.86 8.02 o 3 2 0 58.76 60.46 0.59 o 4 2 0 334.99 344.91 2.45 o 5 2 0 315.97 348.97 2.50 o 6 2 0 140.81 159.81 1.59 o 7 2 0 22.78 32.37 0.50 o 8 2 0 0.07 0.35 0.18 o 9 2 0 15.36 10.48 0.34 o 10 2 0 81.04 70.19 0.85 o 11 2 0 97.93 91.40 1.02 o 12 2 0 189.49 188.20 1.70 o 13 2 0 341.51 333.87 2.91 o 14 2 0 0.56 0.63 0.35 o 15 2 0 6.33 9.37 0.65 o 16 2 0 1.26 0.57 0.78 o 17 2 0 10.93 14.27 2.13 o 1 3 0 95.37 98.20 0.73 o 2 3 0 549.87 555.89 3.58 o 3 3 0 14.73 19.40 0.32 o 4 3 0 372.96 412.39 2.88 o 5 3 0 598.78 685.68 4.74 o 6 3 0 24.47 27.21 0.49 o 7 3 0 4.17 2.82 0.23 o 8 3 0 62.69 57.34 0.71 o 9 3 0 7.74 8.61 0.33 o 10 3 0 242.98 195.42 1.70 o 11 3 0 18.10 18.95 0.55 o 12 3 0 181.45 183.12 1.96 o 13 3 0 8.00 9.04 0.93 o 14 3 0 7.65 7.77 0.60 o 15 3 0 3.66 4.16 0.57 o 16 3 0 11.57 12.13 1.09 o 0 4 0 0.25 -0.21 0.21 o 1 4 0 1917.86 2074.22 11.98 o 2 4 0 3832.86 4071.75 25.12 o 3 4 0 24.62 27.76 0.47 o 4 4 0 35.40 28.89 0.48 o 5 4 0 19.43 17.59 0.37 o 6 4 0 415.85 435.99 3.36 o 7 4 0 13.20 12.79 0.43 o 8 4 0 386.39 368.94 3.06 o 9 4 0 785.11 698.29 5.41 o 10 4 0 48.93 42.90 0.97 o 11 4 0 0.43 -0.25 0.35 o 12 4 0 31.15 29.93 0.93 o 13 4 0 195.33 197.83 2.55 o 14 4 0 13.32 14.13 1.03 o 15 4 0 27.63 27.49 1.01 o 1 5 0 65.49 62.21 0.67 o 2 5 0 25.08 26.79 0.61 o 3 5 0 508.95 507.15 3.66 o 4 5 0 230.33 248.95 1.98 o 5 5 0 1.40 3.46 0.35 o 6 5 0 0.59 0.70 0.27 o 7 5 0 11.83 10.79 0.44 o 8 5 0 80.42 76.88 1.03 o 9 5 0 0.25 0.30 0.36 o 10 5 0 103.24 88.70 1.30 o 11 5 0 17.71 18.06 0.78 o 12 5 0 44.39 48.32 1.18 o 13 5 0 1.57 2.43 0.55 o 14 5 0 28.85 31.15 1.08 o 15 5 0 8.32 8.59 0.75 o 0 6 0 14.00 15.04 0.72 o 1 6 0 204.61 220.32 2.12 o 2 6 0 1273.91 1341.86 9.17 o 3 6 0 600.02 617.85 4.45 o 4 6 0 22.03 22.70 0.63 o 5 6 0 0.37 0.46 0.30 o 6 6 0 46.34 49.22 0.84 o 7 6 0 0.00 -0.18 0.31 o 8 6 0 51.45 49.16 1.13 o 9 6 0 230.93 212.29 2.34 o 10 6 0 22.95 22.45 0.78 o 11 6 0 0.95 0.78 0.50 o 12 6 0 5.59 5.51 0.65 o 13 6 0 15.21 18.08 1.40 o 1 7 0 351.96 368.15 3.42 o 2 7 0 33.10 37.02 0.87 o 3 7 0 421.71 403.97 4.15 o 4 7 0 158.78 158.81 1.85 o 5 7 0 0.39 1.05 0.35 o 6 7 0 0.70 0.37 0.40 o 7 7 0 24.87 23.93 0.80 o 8 7 0 2.05 1.62 0.47 o 9 7 0 0.13 -0.23 0.55 o 10 7 0 1.55 0.31 0.55 o 11 7 0 18.00 17.34 1.02 o 12 7 0 21.17 24.04 1.02 o 0 8 0 388.77 399.65 4.89 o 1 8 0 0.73 0.51 0.66 o 2 8 0 42.76 42.93 0.96 o 3 8 0 594.26 578.58 5.20 o 4 8 0 0.88 1.16 0.61 o 5 8 0 53.83 56.05 1.26 o 6 8 0 1.82 0.19 0.51 o 7 8 0 2.32 1.09 0.57 o 8 8 0 27.37 26.34 1.04 o 9 8 0 0.00 -0.64 0.64 o 10 8 0 3.76 1.85 0.92 o 1 9 0 167.12 165.74 2.33 o 2 9 0 61.68 64.16 1.42 o 3 9 0 53.79 48.10 1.26 o 4 9 0 77.57 75.35 1.53 o 5 9 0 48.27 41.76 1.28 o 6 9 0 16.00 16.94 0.87 o -17 1 1 24.82 26.01 1.49 o -16 1 1 19.09 19.76 0.97 o -15 1 1 2.20 1.73 0.48 o -14 1 1 137.65 138.18 3.65 o -13 1 1 102.91 106.89 1.27 o -12 1 1 6.98 5.70 0.45 o -11 1 1 22.22 19.39 0.52 o -10 1 1 8.74 8.12 0.28 o -9 1 1 25.76 25.70 0.44 o -8 1 1 239.37 261.26 1.86 o -7 1 1 231.99 255.40 1.79 o -6 1 1 177.66 198.02 1.41 o -5 1 1 283.78 311.92 3.09 o -4 1 1 8.21 12.44 0.24 o -3 1 1 19.93 19.18 0.25 o -2 1 1 500.10 522.36 3.31 o -1 1 1 16.08 5.87 0.25 o 0 1 1 137.35 130.19 0.90 o 1 1 1 155.29 167.72 1.20 o 2 1 1 20.86 17.25 0.25 o 3 1 1 627.87 658.56 4.45 o 4 1 1 440.63 463.82 3.20 o 5 1 1 3.62 7.64 0.36 o 6 1 1 15.87 13.36 0.33 o 7 1 1 0.08 0.01 0.15 o 8 1 1 7.29 8.76 0.26 o 9 1 1 0.00 0.16 0.17 o 10 1 1 86.94 80.54 0.95 o 11 1 1 11.33 10.81 0.62 o 12 1 1 63.39 61.93 0.85 o 13 1 1 75.17 70.25 1.33 o 14 1 1 0.25 0.17 0.33 o 15 1 1 3.86 4.20 0.55 o 16 1 1 13.81 14.53 0.93 o 17 1 1 33.10 41.65 1.43 o -17 2 1 28.59 26.49 3.84 o -16 2 1 3.67 2.65 0.82 o -15 2 1 15.08 14.91 0.83 o -14 2 1 276.13 276.22 4.00 o -13 2 1 83.70 81.07 1.10 o -12 2 1 417.67 375.96 4.00 o -11 2 1 252.80 216.60 1.84 o -10 2 1 206.91 163.39 1.45 o -9 2 1 1.96 0.63 0.17 o -8 2 1 25.28 22.36 0.40 o -7 2 1 307.55 314.96 2.17 o -6 2 1 1072.60 1142.85 7.20 o -5 2 1 1716.95 1860.66 11.57 o -4 2 1 44.79 53.48 0.54 o -3 2 1 65.15 73.83 0.60 o -2 2 1 12008.69 12949.22 102.70 o -1 2 1 6472.77 7111.28 53.96 o 0 2 1 7540.71 8148.46 53.57 o 1 2 1 2056.59 2094.67 12.97 o 2 2 1 0.39 1.87 0.12 o 3 2 1 595.79 620.80 4.23 o 4 2 1 410.78 420.46 2.95 o 5 2 1 550.48 589.06 4.08 o 6 2 1 1052.46 1078.78 7.31 o 7 2 1 1534.75 1567.32 10.53 o 8 2 1 66.66 73.29 0.88 o 9 2 1 0.69 1.26 0.23 o 10 2 1 41.70 36.87 0.83 o 11 2 1 607.81 604.03 4.39 o 12 2 1 23.41 25.78 0.69 o 13 2 1 239.76 231.97 2.22 o 14 2 1 54.31 51.63 1.15 o 15 2 1 5.96 6.35 0.64 o 16 2 1 15.09 14.71 1.71 o -16 3 1 0.77 -0.04 0.95 o -15 3 1 31.72 34.35 1.21 o -14 3 1 187.84 180.98 2.36 o -13 3 1 137.43 139.39 1.71 o -12 3 1 47.01 42.57 0.88 o -11 3 1 69.27 66.28 0.94 o -10 3 1 3.95 2.49 0.28 o -9 3 1 36.41 44.57 0.65 o -8 3 1 127.05 133.70 1.21 o -7 3 1 44.28 49.15 0.65 o -6 3 1 399.78 433.29 2.89 o -5 3 1 37.48 44.49 0.50 o -4 3 1 407.89 458.39 3.23 o -3 3 1 438.89 418.81 3.54 o -2 3 1 2209.78 2281.40 15.11 o -1 3 1 274.61 276.77 2.02 o 0 3 1 108.74 108.33 0.85 o 1 3 1 322.29 358.06 2.19 o 2 3 1 0.99 1.37 0.19 o 3 3 1 1149.24 1198.02 7.52 o 4 3 1 1550.77 1622.79 10.85 o 5 3 1 8.55 4.67 0.22 o 6 3 1 124.71 123.15 1.10 o 7 3 1 12.36 15.01 0.42 o 8 3 1 0.73 3.79 0.26 o 9 3 1 2.85 1.44 0.28 o 10 3 1 140.68 120.50 1.60 o 11 3 1 3.57 3.99 0.65 o 12 3 1 95.09 93.94 1.22 o 13 3 1 157.46 147.61 1.80 o 14 3 1 25.03 29.21 0.94 o 15 3 1 8.10 9.44 0.80 o 16 3 1 11.79 12.94 1.12 o -16 4 1 1.03 1.77 0.69 o -15 4 1 3.18 6.25 1.14 o -14 4 1 164.37 161.71 2.26 o -13 4 1 10.15 11.12 0.66 o -12 4 1 277.38 252.91 2.97 o -11 4 1 158.58 126.67 1.58 o -10 4 1 18.42 11.54 0.45 o -9 4 1 0.13 1.08 0.30 o -8 4 1 364.08 389.49 3.20 o -7 4 1 55.59 58.07 0.96 o -6 4 1 481.32 484.28 3.50 o -5 4 1 693.02 704.27 4.91 o -4 4 1 141.58 140.69 1.22 o -3 4 1 181.63 188.44 1.52 o -2 4 1 522.44 547.87 4.91 o -1 4 1 1477.75 1621.58 10.85 o 0 4 1 1298.65 1455.19 9.13 o 1 4 1 26.20 24.56 0.43 o 2 4 1 797.90 826.88 5.29 o 3 4 1 28.72 38.46 0.49 o 4 4 1 196.52 194.14 1.44 o 5 4 1 45.05 52.66 0.66 o 6 4 1 155.41 161.84 1.40 o 7 4 1 522.40 553.15 3.99 o 8 4 1 19.10 18.90 0.54 o 9 4 1 45.70 31.52 0.67 o 10 4 1 27.43 29.19 0.82 o 11 4 1 94.39 91.14 1.31 o 12 4 1 10.12 10.04 0.57 o 13 4 1 0.12 -0.46 0.46 o 14 4 1 20.93 22.16 0.90 o 15 4 1 0.95 0.56 0.54 o -15 5 1 61.45 64.12 1.46 o -14 5 1 18.46 22.03 0.94 o -13 5 1 0.00 0.50 0.50 o -12 5 1 15.01 13.54 0.71 o -11 5 1 39.30 41.56 1.07 o -10 5 1 47.98 46.17 0.84 o -9 5 1 4.29 2.83 0.35 o -8 5 1 29.82 30.94 0.68 o -7 5 1 31.92 33.38 0.74 o -6 5 1 163.15 169.24 1.91 o -5 5 1 38.74 37.02 0.68 o -4 5 1 196.69 202.47 1.84 o -3 5 1 291.24 301.64 2.32 o -2 5 1 520.68 532.07 3.82 o -1 5 1 299.82 329.44 2.49 o 0 5 1 0.51 0.54 0.27 o 1 5 1 5.62 4.10 0.20 o 2 5 1 106.15 114.21 0.99 o 3 5 1 3.40 3.50 0.25 o 4 5 1 163.19 171.66 1.62 o 5 5 1 11.00 10.03 0.38 o 6 5 1 89.11 97.40 1.13 o 7 5 1 10.01 9.17 0.41 o 8 5 1 18.25 9.52 0.50 o 9 5 1 37.17 33.25 0.82 o 10 5 1 8.11 4.26 0.46 o 11 5 1 15.73 16.50 0.65 o 12 5 1 5.77 4.20 0.59 o 13 5 1 1.11 -0.09 0.52 o 14 5 1 83.66 93.01 1.71 o -13 6 1 11.55 13.36 0.80 o -12 6 1 8.08 5.40 0.63 o -11 6 1 23.51 20.38 0.88 o -10 6 1 29.79 28.57 1.24 o -9 6 1 3.28 3.19 0.45 o -8 6 1 527.76 522.10 4.28 o -7 6 1 3.04 2.59 0.36 o -6 6 1 41.77 40.16 0.78 o -5 6 1 1.93 1.85 0.33 o -4 6 1 686.87 711.59 5.51 o -3 6 1 4.23 3.31 0.36 o -2 6 1 583.43 624.49 4.50 o -1 6 1 76.15 79.35 0.92 o 0 6 1 8.50 10.89 0.47 o 1 6 1 81.41 82.36 2.18 o 2 6 1 481.66 498.15 3.66 o 3 6 1 26.25 26.73 0.76 o 4 6 1 34.51 34.89 0.70 o 5 6 1 24.65 23.75 0.63 o 6 6 1 9.88 9.67 0.49 o 7 6 1 6.22 3.06 0.42 o 8 6 1 3.84 3.62 0.56 o 9 6 1 139.56 125.27 2.09 o 10 6 1 50.90 47.81 1.01 o 11 6 1 27.55 28.12 0.98 o 12 6 1 109.15 107.28 1.83 o 13 6 1 216.26 220.76 2.94 o -12 7 1 0.00 -0.56 0.56 o -11 7 1 3.01 1.84 0.61 o -10 7 1 77.73 72.60 1.49 o -9 7 1 61.25 63.48 1.36 o -8 7 1 11.22 12.88 0.72 o -7 7 1 0.04 -0.38 0.38 o -6 7 1 5.22 6.08 0.44 o -5 7 1 28.75 30.02 0.76 o -4 7 1 23.88 25.71 0.70 o -3 7 1 136.12 138.08 1.68 o -2 7 1 11.86 11.31 0.47 o -1 7 1 53.14 53.04 0.88 o 0 7 1 54.86 59.57 0.93 o 1 7 1 92.18 95.98 1.20 o 2 7 1 271.57 270.94 2.70 o 3 7 1 157.81 154.03 1.81 o 4 7 1 0.96 0.38 0.37 o 5 7 1 6.64 6.42 0.65 o 6 7 1 19.16 17.54 0.69 o 7 7 1 0.60 -0.36 0.42 o 8 7 1 74.38 70.32 1.54 o 9 7 1 13.63 15.22 0.70 o 10 7 1 11.04 8.28 0.62 o 11 7 1 15.81 18.02 1.02 o -10 8 1 0.11 -0.46 0.73 o -9 8 1 15.74 15.92 1.00 o -8 8 1 77.15 73.14 1.76 o -7 8 1 0.01 0.20 0.51 o -6 8 1 24.79 25.64 1.06 o -5 8 1 176.97 169.04 2.55 o -4 8 1 465.05 447.43 4.36 o -3 8 1 98.34 97.91 1.44 o -2 8 1 473.02 461.61 4.29 o -1 8 1 4.83 5.10 0.46 o 0 8 1 2.00 1.76 0.44 o 1 8 1 10.43 7.93 0.66 o 2 8 1 0.67 0.78 0.52 o 3 8 1 7.90 7.75 0.62 o 4 8 1 26.75 22.46 0.92 o 5 8 1 0.10 -0.46 0.46 o 6 8 1 3.89 2.38 0.57 o 7 8 1 25.03 25.71 1.02 o 8 8 1 10.72 9.71 1.18 o 9 8 1 72.34 72.79 1.63 o -6 9 1 0.72 0.25 0.57 o -5 9 1 0.01 0.93 0.58 o -4 9 1 201.95 200.30 2.69 o -3 9 1 0.79 1.17 0.57 o -2 9 1 19.60 20.78 0.79 o -1 9 1 10.13 9.26 0.71 o 0 9 1 84.61 89.08 2.83 o 1 9 1 108.91 109.76 1.83 o 2 9 1 172.44 174.82 2.43 o 3 9 1 104.45 100.14 1.77 o 4 9 1 2.31 0.60 0.57 o 5 9 1 1.51 0.35 0.72 o 6 9 1 0.89 -0.40 0.57 o -17 0 2 4.90 7.30 1.91 o -16 0 2 109.84 113.94 2.54 o -15 0 2 9.59 7.38 1.01 o -14 0 2 0.44 0.16 0.58 o -13 0 2 113.06 93.82 2.05 o -12 0 2 1059.49 905.65 8.66 o -11 0 2 14.91 24.92 0.69 o -10 0 2 32.25 36.55 0.75 o -9 0 2 58.43 59.24 0.91 o -8 0 2 34.84 37.33 0.68 o -7 0 2 4278.47 4691.08 40.85 o -6 0 2 60.11 65.41 0.84 o -5 0 2 1892.59 1929.25 16.92 o -4 0 2 788.58 773.12 6.88 o -3 0 2 238.73 233.19 2.17 o -2 0 2 7208.63 7483.94 74.95 o -1 0 2 237.89 246.12 2.27 o 0 0 2 1598.79 1647.04 14.56 o 1 0 2 686.26 690.47 6.14 o 2 0 2 4300.09 4446.26 46.80 o 3 0 2 3361.92 3558.62 31.04 o 4 0 2 735.78 703.09 8.51 o 5 0 2 484.57 596.44 5.41 o 6 0 2 4.74 8.01 0.32 o 7 0 2 402.23 349.55 3.35 o 8 0 2 60.56 72.65 0.99 o 9 0 2 880.33 831.46 7.61 o 10 0 2 1577.98 1453.14 21.31 o 11 0 2 4357.11 4175.50 60.84 o 12 0 2 198.08 201.78 3.78 o 13 0 2 47.63 50.40 1.41 o 14 0 2 0.00 0.43 0.47 o 15 0 2 160.98 169.64 3.48 o 16 0 2 395.05 414.59 9.28 o 17 0 2 23.39 27.64 2.28 o -17 1 2 113.98 133.31 2.41 o -16 1 2 34.86 33.93 1.04 o -15 1 2 36.23 37.77 1.03 o -14 1 2 83.50 71.62 1.13 o -13 1 2 220.66 188.86 2.04 o -12 1 2 0.35 0.50 0.29 o -11 1 2 6.81 7.18 0.29 o -10 1 2 23.03 30.83 0.49 o -9 1 2 3.51 3.28 0.21 o -8 1 2 74.51 66.44 0.66 o -7 1 2 6036.94 6671.08 40.99 o -6 1 2 282.21 338.68 2.26 o -5 1 2 77.55 82.64 0.67 o -4 1 2 8.06 5.96 0.17 o -3 1 2 422.07 372.24 4.00 o -2 1 2 35087.98 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