#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210268.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_2210268_Fobs loop_ _publ_author_name 'Ge, Wen-Zhong' 'Ng, Seik Weng' _publ_section_title ; 1,4-Bis(benzylamino)benzene ; _journal_coeditor_code HG2087 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3784 _journal_page_last o3785 _journal_volume 62 _journal_year 2006 _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 93.471 _cell_angle_gamma 90.000 _cell_length_a 11.9115 _cell_length_b 5.5402 _cell_length_c 11.8949 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hg2087Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.58 _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 2 0 0 14.95 13.95 0.31 o 3 0 0 4604.65 4431.26 36.04 o 4 0 0 102.83 92.16 1.19 o 5 0 0 0.00 0.03 0.31 o 6 0 0 475.13 488.45 3.89 o 7 0 0 35.06 35.73 0.94 o 8 0 0 163.06 169.07 2.22 o 9 0 0 692.14 715.32 5.80 o 10 0 0 27.26 28.73 1.32 o 11 0 0 1.11 1.08 0.50 o 12 0 0 0.28 0.78 0.75 o 13 0 0 1.97 2.71 1.13 o 14 0 0 5.05 10.09 1.89 o 15 0 0 1.48 0.54 1.02 o 1 1 0 185.66 173.95 1.10 o 2 1 0 2469.08 2296.25 11.99 o 3 1 0 2735.38 2668.63 10.52 o 4 1 0 90.97 93.98 0.93 o 5 1 0 148.16 140.01 1.27 o 6 1 0 19.23 19.69 0.81 o 7 1 0 250.18 251.68 1.88 o 8 1 0 54.00 53.17 0.86 o 9 1 0 75.59 75.30 1.25 o 10 1 0 15.16 13.57 0.74 o 11 1 0 14.34 13.85 0.79 o 12 1 0 26.04 27.65 1.30 o 13 1 0 0.09 -0.02 0.58 o 14 1 0 0.15 0.14 0.68 o 15 1 0 0.71 0.89 0.66 o 0 2 0 1510.71 1416.07 8.47 o 1 2 0 437.98 416.98 2.25 o 2 2 0 617.10 611.77 3.04 o 3 2 0 128.67 127.77 1.09 o 4 2 0 10.01 8.74 0.32 o 5 2 0 297.71 291.33 2.26 o 6 2 0 157.34 144.55 1.61 o 7 2 0 0.03 0.04 0.23 o 8 2 0 55.15 53.99 1.06 o 9 2 0 230.17 232.27 2.80 o 10 2 0 10.66 11.82 0.95 o 11 2 0 28.29 31.57 1.14 o 12 2 0 0.06 -0.51 0.38 o 13 2 0 0.01 0.11 0.52 o 14 2 0 2.06 1.42 1.78 o 1 3 0 11.27 10.17 0.38 o 2 3 0 226.54 233.33 1.77 o 3 3 0 12.89 16.72 0.48 o 4 3 0 30.26 28.81 0.61 o 5 3 0 140.13 141.79 1.64 o 6 3 0 42.44 39.56 0.90 o 7 3 0 30.33 29.37 0.99 o 8 3 0 146.52 144.28 2.67 o 9 3 0 98.63 99.02 1.90 o 10 3 0 15.10 13.05 0.85 o 11 3 0 18.38 17.73 1.00 o 12 3 0 4.06 2.66 0.58 o 13 3 0 0.03 0.08 0.55 o 14 3 0 10.74 9.90 1.63 o 0 4 0 0.84 1.65 0.36 o 1 4 0 29.39 32.01 0.79 o 2 4 0 16.18 16.29 0.54 o 3 4 0 2.64 3.64 0.34 o 4 4 0 164.18 164.95 1.91 o 5 4 0 61.31 55.67 1.39 o 6 4 0 37.51 36.74 1.34 o 7 4 0 36.86 35.62 1.36 o 8 4 0 10.15 10.74 0.91 o 9 4 0 3.90 4.68 0.74 o 10 4 0 1.28 1.09 0.58 o 11 4 0 5.90 7.25 0.92 o 12 4 0 2.11 2.27 0.66 o 1 5 0 47.93 49.29 1.25 o 2 5 0 46.54 46.14 1.44 o 3 5 0 15.08 14.25 0.79 o 4 5 0 32.99 33.40 1.10 o 5 5 0 1.05 0.58 0.46 o 6 5 0 1.30 1.10 0.50 o 7 5 0 0.18 0.21 0.44 o 8 5 0 4.04 2.72 0.65 o 9 5 0 4.99 5.54 0.83 o 10 5 0 0.54 1.01 0.64 o 11 5 0 5.24 2.83 0.88 o 0 6 0 16.70 16.50 1.33 o 1 6 0 19.49 21.41 1.50 o 2 6 0 3.45 4.66 0.72 o 3 6 0 1.59 2.38 0.79 o 4 6 0 0.02 0.57 0.64 o 5 6 0 4.34 4.61 1.00 o 6 6 0 1.27 1.76 0.79 o 7 6 0 2.89 2.22 0.91 o 8 6 0 1.69 1.43 0.69 o 1 7 0 5.53 5.60 1.55 o 2 7 0 2.53 4.32 1.10 o 3 7 0 0.16 -0.07 0.77 o -15 1 1 0.12 -0.45 0.62 o -14 1 1 3.53 4.24 1.01 o -13 1 1 2.28 2.42 0.61 o -12 1 1 2.21 3.77 0.63 o -11 1 1 17.42 18.00 1.37 o -10 1 1 2.76 2.90 0.40 o -9 1 1 0.48 0.50 0.27 o -8 1 1 149.95 160.77 3.06 o -7 1 1 14.77 16.07 0.62 o -6 1 1 61.72 68.97 1.01 o -5 1 1 31.11 38.33 0.69 o -4 1 1 6.41 6.04 0.30 o -3 1 1 343.51 349.09 2.14 o -2 1 1 5194.07 4912.27 20.77 o -1 1 1 89.59 87.23 0.87 o 0 1 1 0.52 -0.16 0.11 o 1 1 1 6018.51 5599.39 41.33 o 2 1 1 282.03 281.10 1.73 o 3 1 1 974.45 944.97 4.16 o 4 1 1 458.58 449.11 2.39 o 5 1 1 83.10 88.78 0.92 o 6 1 1 239.03 251.71 2.27 o 7 1 1 68.11 73.51 0.95 o 8 1 1 17.86 19.44 0.55 o 9 1 1 0.21 -0.01 0.28 o 10 1 1 0.33 0.73 0.34 o 11 1 1 8.86 9.94 0.70 o 12 1 1 0.00 0.05 0.58 o 13 1 1 1.94 2.10 0.78 o 14 1 1 8.71 9.20 1.27 o 15 1 1 2.51 3.21 0.91 o -14 2 1 0.62 0.56 0.60 o -13 2 1 0.71 0.77 0.56 o -12 2 1 14.11 11.86 1.24 o -11 2 1 73.50 72.72 1.66 o -10 2 1 30.21 29.52 1.19 o -9 2 1 69.33 71.67 1.30 o -8 2 1 146.29 148.58 1.79 o -7 2 1 40.40 40.52 1.23 o -6 2 1 0.14 0.16 0.20 o -5 2 1 351.32 375.64 2.71 o -4 2 1 1.84 2.09 0.31 o -3 2 1 0.21 0.28 0.11 o -2 2 1 772.97 796.55 3.74 o -1 2 1 253.08 268.43 1.65 o 0 2 1 151.42 147.75 1.14 o 1 2 1 173.10 171.53 1.25 o 2 2 1 49.11 58.98 0.70 o 3 2 1 238.71 236.35 2.78 o 4 2 1 646.19 616.66 4.22 o 5 2 1 73.73 74.45 0.90 o 6 2 1 490.81 476.64 2.86 o 7 2 1 0.76 1.36 0.62 o 8 2 1 33.81 31.40 0.99 o 9 2 1 12.03 13.45 0.76 o 10 2 1 77.64 80.91 1.68 o 11 2 1 22.28 23.86 1.05 o 12 2 1 3.85 2.42 0.53 o 13 2 1 3.09 1.51 0.64 o 14 2 1 4.20 4.27 1.11 o -14 3 1 2.08 0.75 0.72 o -13 3 1 2.41 0.70 0.59 o -12 3 1 4.43 4.06 0.74 o -11 3 1 1.91 1.71 0.56 o -10 3 1 35.41 35.76 1.22 o -9 3 1 2.37 1.42 0.39 o -8 3 1 15.85 16.41 0.71 o -7 3 1 4.03 4.80 0.43 o -6 3 1 30.73 31.13 0.87 o -5 3 1 10.38 10.04 0.60 o -4 3 1 10.02 12.95 0.58 o -3 3 1 143.86 152.18 1.38 o -2 3 1 698.30 715.58 3.74 o -1 3 1 123.76 119.98 1.17 o 0 3 1 68.64 66.19 0.85 o 1 3 1 181.76 202.68 1.61 o 2 3 1 0.79 0.20 0.15 o 3 3 1 0.17 0.04 0.16 o 4 3 1 72.81 68.49 1.34 o 5 3 1 52.85 52.20 1.05 o 6 3 1 0.65 1.38 0.33 o 7 3 1 493.12 481.27 5.58 o 8 3 1 6.39 6.42 0.62 o 9 3 1 0.00 -0.39 0.33 o 10 3 1 31.45 29.31 1.13 o 11 3 1 0.50 0.68 0.42 o 12 3 1 2.60 2.21 0.57 o 13 3 1 0.18 0.37 0.51 o -12 4 1 3.53 3.62 0.94 o -11 4 1 0.28 0.23 0.53 o -10 4 1 0.68 1.45 0.58 o -9 4 1 0.81 0.51 0.71 o -8 4 1 1.26 1.17 0.48 o -7 4 1 9.60 8.14 0.81 o -6 4 1 1.86 1.55 0.45 o -5 4 1 68.63 73.91 2.29 o -4 4 1 4.13 5.55 0.66 o -3 4 1 24.60 24.75 0.85 o -2 4 1 70.67 73.98 1.30 o -1 4 1 16.19 15.64 0.53 o 0 4 1 80.27 75.61 1.06 o 1 4 1 16.08 14.75 0.52 o 2 4 1 25.89 24.27 0.64 o 3 4 1 14.05 11.69 0.64 o 4 4 1 86.48 91.68 1.39 o 5 4 1 37.79 38.95 1.10 o 6 4 1 99.13 95.34 1.94 o 7 4 1 54.86 56.99 1.65 o 8 4 1 5.97 5.86 0.64 o 9 4 1 101.70 105.09 2.48 o 10 4 1 0.19 0.28 0.51 o 11 4 1 0.58 1.19 0.58 o 12 4 1 3.56 5.85 0.88 o -11 5 1 17.22 23.16 1.86 o -10 5 1 25.60 27.66 1.95 o -9 5 1 1.83 2.18 0.67 o -8 5 1 0.62 0.80 0.58 o -7 5 1 7.25 7.10 0.88 o -6 5 1 8.40 7.84 1.14 o -5 5 1 0.98 0.89 0.40 o -4 5 1 16.57 16.70 0.86 o -3 5 1 67.72 65.00 1.50 o -2 5 1 9.50 11.92 0.73 o -1 5 1 16.21 16.59 0.72 o 0 5 1 11.54 12.90 0.88 o 1 5 1 5.49 5.15 0.54 o 2 5 1 53.01 53.94 1.97 o 3 5 1 55.16 54.27 1.56 o 4 5 1 17.88 20.26 1.43 o 5 5 1 4.00 2.74 0.98 o 6 5 1 16.01 15.08 1.36 o 7 5 1 2.90 2.98 1.66 o 8 5 1 1.88 1.73 0.62 o 9 5 1 6.23 7.40 0.94 o 10 5 1 0.03 -0.86 0.58 o 11 5 1 2.57 3.15 0.79 o -8 6 1 0.54 0.53 0.61 o -7 6 1 18.45 17.62 1.67 o -6 6 1 0.12 -0.33 0.70 o -5 6 1 2.91 3.54 0.88 o -4 6 1 1.35 1.12 0.89 o -3 6 1 7.65 7.43 0.86 o -2 6 1 0.15 0.53 0.59 o -1 6 1 3.36 4.48 0.73 o 0 6 1 125.22 134.95 2.70 o 1 6 1 1.49 1.83 0.81 o 2 6 1 41.89 41.79 3.08 o 3 6 1 0.12 0.00 0.54 o 4 6 1 9.41 10.29 1.25 o 5 6 1 7.01 6.32 1.11 o 6 6 1 32.42 35.59 2.17 o 7 6 1 19.69 20.88 2.21 o 8 6 1 9.11 11.41 1.41 o -3 7 1 0.09 0.48 0.79 o -2 7 1 15.21 15.03 1.52 o -1 7 1 13.94 11.62 1.60 o 0 7 1 8.82 7.24 1.66 o 1 7 1 0.66 2.85 1.32 o 2 7 1 6.01 5.13 1.51 o 3 7 1 6.07 6.03 1.15 o -15 0 2 2.70 1.25 1.19 o -14 0 2 8.85 5.68 1.52 o -13 0 2 5.92 6.18 1.48 o -12 0 2 0.00 0.15 0.68 o -11 0 2 5.46 4.54 0.76 o -10 0 2 22.78 23.38 1.22 o -9 0 2 114.43 108.04 2.42 o -8 0 2 145.84 141.54 2.00 o -7 0 2 370.29 376.51 3.43 o -6 0 2 63.00 63.34 1.13 o -5 0 2 209.54 217.94 2.14 o -4 0 2 275.92 267.20 2.30 o -3 0 2 1856.43 1820.31 10.41 o -2 0 2 636.20 623.11 4.08 o -1 0 2 4369.92 4106.69 22.93 o 0 0 2 2014.54 1843.02 10.28 o 1 0 2 1202.71 1104.15 14.79 o 2 0 2 2398.80 2343.77 25.62 o 3 0 2 425.80 429.03 3.07 o 4 0 2 555.55 607.21 5.59 o 5 0 2 1111.34 1133.70 7.26 o 6 0 2 136.06 135.35 1.75 o 7 0 2 5.31 7.03 0.84 o 8 0 2 28.90 37.25 1.05 o 9 0 2 31.70 31.79 2.33 o 10 0 2 3.16 3.51 1.54 o 11 0 2 1.34 1.68 0.96 o 12 0 2 44.22 42.11 2.87 o 13 0 2 10.57 12.24 1.90 o 14 0 2 21.74 24.87 2.61 o 15 0 2 20.21 22.71 2.62 o -15 1 2 6.41 6.18 1.14 o -14 1 2 12.85 14.25 1.57 o -13 1 2 8.46 8.23 0.90 o -12 1 2 47.90 52.24 1.70 o -11 1 2 136.96 146.56 2.27 o -10 1 2 161.24 166.95 2.03 o -9 1 2 23.42 24.98 0.76 o -8 1 2 6.03 7.34 0.51 o -7 1 2 131.08 135.66 1.55 o -6 1 2 128.66 121.12 1.37 o -5 1 2 44.27 41.72 0.74 o -4 1 2 2367.25 2330.68 10.45 o -3 1 2 1711.70 1641.69 7.51 o -2 1 2 3143.87 2956.43 20.43 o -1 1 2 2934.80 2734.49 16.99 o 0 1 2 260.53 247.77 1.54 o 1 1 2 68.45 65.92 0.71 o 2 1 2 3871.75 3712.13 17.43 o 3 1 2 184.05 191.06 1.50 o 4 1 2 209.37 194.14 1.60 o 5 1 2 1048.93 1076.77 4.96 o 6 1 2 86.07 91.98 1.13 o 7 1 2 142.65 144.18 1.38 o 8 1 2 16.26 16.81 0.63 o 9 1 2 36.08 41.12 0.96 o 10 1 2 0.02 -0.04 0.34 o 11 1 2 75.35 78.62 1.99 o 12 1 2 29.39 30.84 1.39 o 13 1 2 3.86 2.64 0.84 o 14 1 2 4.22 4.66 1.06 o 15 1 2 0.73 0.86 0.76 o -14 2 2 3.35 2.82 0.90 o -13 2 2 0.06 0.46 0.53 o -12 2 2 28.23 29.03 1.37 o -11 2 2 18.02 19.49 0.95 o -10 2 2 15.82 14.78 0.71 o -9 2 2 0.00 0.11 0.27 o -8 2 2 2.42 2.46 0.35 o -7 2 2 28.19 31.89 0.80 o -6 2 2 14.45 14.24 0.55 o -5 2 2 39.63 40.20 0.79 o -4 2 2 342.13 372.92 2.57 o -3 2 2 24.32 25.21 0.71 o -2 2 2 229.14 229.63 1.49 o -1 2 2 43.41 47.02 0.70 o 0 2 2 625.28 594.09 3.60 o 1 2 2 10.24 9.38 0.30 o 2 2 2 15.17 17.46 0.40 o 3 2 2 5.58 5.38 0.26 o 4 2 2 479.67 466.76 3.05 o 5 2 2 380.29 351.23 2.24 o 6 2 2 19.48 20.67 0.63 o 7 2 2 83.38 83.61 1.27 o 8 2 2 66.64 67.40 1.42 o 9 2 2 124.75 123.32 2.02 o 10 2 2 0.22 0.39 0.34 o 11 2 2 29.29 29.82 1.25 o 12 2 2 2.88 3.33 0.78 o 13 2 2 2.97 1.52 0.71 o 14 2 2 0.33 1.01 0.86 o -14 3 2 1.09 2.07 0.82 o -13 3 2 0.00 -0.05 0.58 o -12 3 2 2.75 4.17 0.76 o -11 3 2 4.27 3.68 1.53 o -10 3 2 1.05 0.53 0.43 o -9 3 2 0.13 -0.05 0.34 o -8 3 2 16.65 14.42 0.78 o -7 3 2 37.94 36.53 1.06 o -6 3 2 2.01 2.07 0.39 o -5 3 2 5.33 5.85 0.42 o -4 3 2 1.15 0.35 0.23 o -3 3 2 1.18 2.04 0.24 o -2 3 2 358.66 347.18 2.26 o -1 3 2 97.12 91.47 1.01 o 0 3 2 69.80 76.69 0.92 o 1 3 2 40.77 37.29 0.65 o 2 3 2 20.99 17.15 0.47 o 3 3 2 56.52 62.24 0.88 o 4 3 2 219.76 218.62 1.80 o 5 3 2 61.56 60.02 1.07 o 6 3 2 28.39 29.44 1.16 o 7 3 2 747.58 722.65 5.56 o 8 3 2 59.37 66.19 1.52 o 9 3 2 24.91 25.00 1.05 o 10 3 2 11.13 12.44 1.24 o 11 3 2 8.18 8.25 0.77 o 12 3 2 22.42 24.13 1.39 o 13 3 2 18.62 18.88 2.92 o -12 4 2 3.62 5.52 0.91 o -11 4 2 2.59 1.73 0.65 o -10 4 2 12.46 12.15 1.22 o -9 4 2 1.02 0.62 0.69 o -8 4 2 0.69 0.50 0.46 o -7 4 2 1.57 1.13 0.40 o -6 4 2 0.52 0.87 0.36 o -5 4 2 47.34 48.43 1.25 o -4 4 2 1.60 0.87 0.35 o -3 4 2 17.54 20.01 0.83 o -2 4 2 124.47 120.00 1.56 o -1 4 2 142.74 148.93 1.75 o 0 4 2 26.18 28.18 0.77 o 1 4 2 0.83 0.67 0.24 o 2 4 2 0.17 0.18 0.20 o 3 4 2 0.32 0.01 0.20 o 4 4 2 169.81 175.66 2.00 o 5 4 2 56.42 60.02 1.39 o 6 4 2 9.97 10.04 0.75 o 7 4 2 16.85 16.86 0.97 o 8 4 2 80.06 75.01 1.72 o 9 4 2 7.86 8.04 1.23 o 10 4 2 9.98 7.56 0.77 o 11 4 2 0.91 0.35 0.48 o 12 4 2 4.73 2.48 1.45 o -11 5 2 3.01 2.76 0.69 o -10 5 2 0.67 0.15 0.93 o -9 5 2 0.68 0.83 1.05 o -8 5 2 3.23 4.32 0.77 o -7 5 2 1.64 0.23 0.93 o -6 5 2 8.30 7.87 0.72 o -5 5 2 0.04 -0.03 0.35 o -4 5 2 1.36 1.38 0.42 o -3 5 2 7.99 7.33 0.65 o -2 5 2 37.93 35.66 1.13 o -1 5 2 1.15 1.04 0.37 o 0 5 2 10.17 10.51 0.61 o 1 5 2 5.14 5.43 0.62 o 2 5 2 6.20 6.34 0.51 o 3 5 2 34.12 33.69 1.29 o 4 5 2 0.88 1.04 1.45 o 5 5 2 1.45 2.55 1.27 o 6 5 2 8.68 7.88 1.49 o 7 5 2 14.51 15.44 1.42 o 8 5 2 9.77 8.98 1.41 o 9 5 2 0.27 0.32 0.68 o 10 5 2 0.18 0.41 0.72 o -8 6 2 0.15 1.48 0.57 o -7 6 2 0.05 0.08 0.81 o -6 6 2 0.17 0.68 0.73 o -5 6 2 4.24 4.57 1.00 o -4 6 2 6.35 5.68 0.83 o -3 6 2 1.76 1.38 0.56 o -2 6 2 20.26 20.84 1.43 o -1 6 2 2.63 2.76 0.61 o 0 6 2 1.42 1.21 0.53 o 1 6 2 1.13 0.51 0.53 o 2 6 2 2.66 1.27 0.93 o 3 6 2 15.13 17.23 3.51 o 4 6 2 5.25 4.55 0.92 o 5 6 2 3.47 2.12 0.82 o 6 6 2 6.68 7.45 1.26 o 7 6 2 0.08 1.65 0.82 o 8 6 2 0.68 1.60 0.84 o -3 7 2 0.58 -0.08 1.35 o -2 7 2 0.64 1.35 0.71 o -1 7 2 2.66 0.24 0.84 o 0 7 2 2.65 3.04 1.32 o 1 7 2 1.31 0.33 1.11 o 2 7 2 0.29 -0.45 1.04 o -15 1 3 0.01 0.29 0.55 o -14 1 3 5.00 5.29 0.95 o -13 1 3 20.20 19.83 1.23 o -12 1 3 1.06 1.72 0.47 o -11 1 3 7.35 6.52 0.64 o -10 1 3 15.67 15.49 0.94 o -9 1 3 15.93 17.25 0.71 o -8 1 3 4.45 3.89 0.43 o -7 1 3 7.48 9.24 0.70 o -6 1 3 206.97 219.72 1.96 o -5 1 3 277.34 282.67 2.76 o -4 1 3 487.91 500.34 3.02 o -3 1 3 46.56 51.59 0.83 o -2 1 3 249.11 233.97 1.41 o -1 1 3 55.58 56.67 0.69 o 0 1 3 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