#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236814.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_2236814_Fobs loop_ _publ_author_name 'Yang, Xiao-Li' 'Feng, Zhi-Qiang' 'Hao, Ling-Yun' _publ_section_title ; 3-Methylbenzene-1,2-diamine ; _journal_coeditor_code BQ2378 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3346 _journal_volume 68 _journal_year 2012 _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 90.720 _cell_angle_gamma 90.000 _cell_length_a 11.8360 _cell_length_b 7.7160 _cell_length_c 7.7430 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8289 _[local]_cod_data_source_file bq2378Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 76.70 _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 1654.93 1611.36 11.88 o 2 0 0 1291.59 1133.37 22.80 o 3 0 0 50.27 60.33 2.05 o 4 0 0 735.56 712.03 57.96 o 5 0 0 163.48 159.59 3.85 o 6 0 0 880.02 823.04 25.96 o 7 0 0 582.49 545.95 6.95 o 8 0 0 81.58 78.50 3.11 o 9 0 0 1.67 1.16 0.27 o 10 0 0 36.23 32.00 2.89 o 11 0 0 0.68 1.96 1.36 o 12 0 0 15.20 15.39 1.57 o 13 0 0 6.75 4.71 1.35 o 14 0 0 0.02 0.72 1.17 o 1 1 0 45.73 50.86 0.44 o 2 1 0 75.90 77.16 6.89 o 3 1 0 391.74 400.22 3.48 o 4 1 0 480.09 496.95 6.83 o 5 1 0 109.34 106.87 2.49 o 6 1 0 170.34 164.98 1.70 o 7 1 0 18.18 17.79 0.56 o 8 1 0 17.53 15.23 0.57 o 9 1 0 44.30 42.40 0.97 o 10 1 0 2.63 3.60 0.57 o 11 1 0 15.14 14.93 0.85 o 12 1 0 26.74 29.70 1.14 o 13 1 0 0.13 0.72 0.76 o 14 1 0 3.36 3.37 0.83 o 0 2 0 1022.11 1019.86 27.48 o 1 2 0 379.46 392.31 2.04 o 2 2 0 192.83 191.22 2.32 o 3 2 0 1003.70 990.90 22.88 o 4 2 0 123.91 130.33 2.99 o 5 2 0 0.04 0.62 0.30 o 6 2 0 259.28 282.05 7.08 o 7 2 0 0.31 0.20 0.29 o 8 2 0 1.42 0.71 0.40 o 9 2 0 340.92 346.42 9.14 o 10 2 0 106.10 102.84 4.36 o 11 2 0 5.82 5.37 0.73 o 12 2 0 0.14 0.18 0.62 o 13 2 0 8.60 7.34 0.90 o 1 3 0 0.12 0.17 0.17 o 2 3 0 11.89 12.60 0.32 o 3 3 0 253.27 289.96 6.51 o 4 3 0 6.72 7.47 0.34 o 5 3 0 94.98 93.35 3.44 o 6 3 0 10.97 9.94 0.55 o 7 3 0 51.22 52.00 2.31 o 8 3 0 1.69 1.24 0.56 o 9 3 0 148.74 138.00 4.00 o 10 3 0 8.31 7.70 1.17 o 11 3 0 22.21 19.95 1.00 o 12 3 0 3.39 3.54 0.73 o 13 3 0 0.82 1.02 0.96 o 0 4 0 22.39 18.72 1.76 o 1 4 0 55.70 61.36 0.78 o 2 4 0 96.64 96.42 1.61 o 3 4 0 132.13 137.20 4.02 o 4 4 0 25.02 22.68 1.07 o 5 4 0 0.92 0.61 0.31 o 6 4 0 19.48 16.07 1.77 o 7 4 0 3.78 4.68 0.52 o 8 4 0 1.61 1.16 0.73 o 9 4 0 85.33 77.72 3.46 o 10 4 0 26.37 25.68 1.33 o 11 4 0 5.86 5.33 0.73 o 12 4 0 0.24 0.23 0.80 o 1 5 0 36.69 32.49 0.99 o 2 5 0 8.85 8.55 0.48 o 3 5 0 431.40 396.58 13.48 o 4 5 0 8.48 8.59 0.54 o 5 5 0 37.24 37.02 0.99 o 6 5 0 0.90 1.11 0.41 o 7 5 0 50.13 47.84 2.94 o 8 5 0 13.15 13.37 0.75 o 9 5 0 26.07 24.42 1.70 o 10 5 0 15.07 11.69 0.87 o 11 5 0 0.02 0.23 0.61 o 12 5 0 1.04 1.36 0.64 o 0 6 0 60.75 49.75 1.56 o 1 6 0 15.60 15.28 0.65 o 2 6 0 0.30 0.40 0.40 o 3 6 0 33.95 32.75 1.82 o 4 6 0 11.84 11.48 0.73 o 5 6 0 2.45 2.84 0.47 o 6 6 0 1.54 2.01 0.67 o 7 6 0 69.77 71.57 4.87 o 8 6 0 51.26 48.02 3.90 o 9 6 0 34.99 29.29 2.77 o 10 6 0 15.95 14.53 1.36 o 1 7 0 0.16 0.24 0.50 o 2 7 0 2.64 2.64 0.53 o 3 7 0 1.47 1.35 0.52 o 4 7 0 13.24 14.54 1.45 o 5 7 0 3.09 2.98 0.64 o 6 7 0 4.03 2.65 0.67 o 7 7 0 14.61 15.09 1.02 o 8 7 0 8.56 8.79 0.95 o 9 7 0 8.46 7.94 0.85 o 0 8 0 136.37 131.30 3.10 o 1 8 0 0.77 1.70 0.69 o 2 8 0 26.31 25.77 1.11 o 3 8 0 0.03 0.57 0.69 o 4 8 0 4.46 5.12 0.76 o 5 8 0 0.10 0.36 0.69 o 6 8 0 20.84 20.32 1.12 o 7 8 0 0.01 0.68 0.79 o 1 9 0 24.92 27.78 1.37 o 2 9 0 20.89 21.06 1.25 o 3 9 0 0.63 0.75 0.89 o -14 1 1 2.04 3.18 1.01 o -13 1 1 12.71 12.99 1.81 o -12 1 1 0.32 1.26 3.30 o -11 1 1 30.29 30.65 1.59 o -10 1 1 83.76 91.23 2.55 o -9 1 1 68.91 76.16 1.95 o -8 1 1 12.21 12.55 0.88 o -7 1 1 26.04 29.34 1.02 o -6 1 1 53.40 54.18 1.55 o -5 1 1 42.37 46.55 1.59 o -4 1 1 3.50 3.85 0.34 o -3 1 1 14.74 14.93 1.04 o -2 1 1 319.95 318.03 22.44 o -1 1 1 5883.41 6325.59 845.75 o 0 1 1 373.81 427.47 4.55 o 1 1 1 4347.68 4696.51 135.11 o 2 1 1 97.92 97.60 2.50 o 3 1 1 335.48 371.13 2.11 o 4 1 1 4.46 8.27 1.50 o 5 1 1 1095.40 1092.90 47.06 o 6 1 1 35.59 40.52 1.36 o 7 1 1 25.34 29.64 0.99 o 8 1 1 1.03 0.16 0.51 o 9 1 1 1.47 1.78 0.62 o 10 1 1 0.07 0.73 0.73 o 11 1 1 28.61 25.59 2.01 o 12 1 1 4.12 2.78 1.13 o 13 1 1 1.67 1.95 1.11 o 14 1 1 1.61 1.63 1.15 o -13 2 1 0.43 1.22 0.95 o -12 2 1 1.07 0.96 0.96 o -11 2 1 2.07 1.28 1.02 o -10 2 1 61.40 67.73 2.08 o -9 2 1 156.11 170.29 6.41 o -8 2 1 357.60 386.97 16.74 o -7 2 1 3.13 4.02 0.59 o -6 2 1 18.35 21.57 1.20 o -5 2 1 454.71 477.09 20.29 o -4 2 1 66.49 63.87 10.12 o -3 2 1 157.24 160.88 10.29 o -2 2 1 714.65 765.48 52.85 o -1 2 1 5652.15 5843.86 661.44 o 0 2 1 80.13 84.25 5.35 o 1 2 1 1215.89 946.67 124.14 o 2 2 1 9.26 9.80 1.51 o 3 2 1 9.62 8.51 0.46 o 4 2 1 135.14 140.98 1.56 o 5 2 1 44.24 40.96 1.29 o 6 2 1 65.65 67.08 4.01 o 7 2 1 17.53 18.30 1.10 o 8 2 1 0.64 1.28 0.67 o 9 2 1 2.38 1.66 0.74 o 10 2 1 10.43 12.25 1.07 o 11 2 1 51.25 47.29 2.93 o 12 2 1 13.80 9.33 1.41 o 13 2 1 9.78 6.99 1.81 o -13 3 1 2.90 2.40 2.01 o -12 3 1 18.14 18.51 1.52 o -11 3 1 36.41 38.50 2.66 o -10 3 1 17.45 16.44 1.33 o -9 3 1 19.19 21.28 5.12 o -8 3 1 73.94 79.32 3.61 o -7 3 1 36.67 37.50 1.31 o -6 3 1 59.51 64.83 5.06 o -5 3 1 11.40 14.37 1.34 o -4 3 1 982.21 1024.39 94.15 o -3 3 1 14.09 12.88 1.97 o -2 3 1 68.42 62.82 1.26 o -1 3 1 31.74 30.47 1.09 o 0 3 1 9.85 9.45 0.59 o 1 3 1 10.82 10.02 0.94 o 2 3 1 123.57 138.47 9.47 o 3 3 1 32.16 34.80 0.98 o 4 3 1 12.80 13.05 0.68 o 5 3 1 21.75 20.31 0.87 o 6 3 1 5.15 4.61 0.52 o 7 3 1 0.64 0.73 0.48 o 8 3 1 118.81 111.72 2.66 o 9 3 1 3.27 3.68 0.82 o 10 3 1 37.93 36.20 1.64 o 11 3 1 0.96 0.99 0.94 o 12 3 1 16.97 18.13 1.43 o 13 3 1 0.40 1.48 1.48 o -12 4 1 36.44 38.17 3.34 o -11 4 1 10.98 11.72 1.50 o -10 4 1 4.14 3.79 2.49 o -9 4 1 0.33 0.16 1.09 o -8 4 1 11.46 11.86 1.41 o -7 4 1 46.96 53.36 3.37 o -6 4 1 28.00 22.73 2.75 o -5 4 1 19.62 17.82 2.73 o -4 4 1 8.27 9.04 0.64 o -3 4 1 56.79 56.35 2.07 o -2 4 1 66.49 78.32 3.01 o -1 4 1 15.27 13.23 0.79 o 0 4 1 101.00 77.92 1.61 o 1 4 1 350.21 356.39 3.02 o 2 4 1 1038.45 1085.11 17.12 o 3 4 1 20.95 19.56 1.68 o 4 4 1 273.44 308.14 6.57 o 5 4 1 7.56 7.42 0.71 o 6 4 1 26.55 23.37 1.04 o 7 4 1 5.53 3.87 0.80 o 8 4 1 648.06 670.82 31.87 o 9 4 1 61.64 60.30 4.42 o 10 4 1 40.62 39.61 1.72 o 11 4 1 1.10 1.28 0.97 o 12 4 1 0.06 0.66 0.93 o -11 5 1 2.38 1.43 1.12 o -10 5 1 5.00 3.93 1.14 o -9 5 1 3.25 3.07 1.12 o -8 5 1 9.59 11.72 1.71 o -7 5 1 1.38 1.41 0.75 o -6 5 1 4.94 4.71 1.87 o -5 5 1 0.22 0.43 0.52 o -4 5 1 24.24 21.91 0.99 o -3 5 1 6.48 7.12 0.73 o -2 5 1 15.08 13.85 0.87 o -1 5 1 6.37 7.29 0.57 o 0 5 1 7.85 6.93 0.66 o 1 5 1 0.07 0.51 0.79 o 2 5 1 7.54 8.53 0.78 o 3 5 1 60.41 56.33 2.42 o 4 5 1 17.83 15.83 0.98 o 5 5 1 8.11 8.23 0.85 o 6 5 1 26.89 27.39 1.29 o 7 5 1 19.33 11.02 7.98 o 8 5 1 4.87 5.66 0.98 o 9 5 1 13.88 14.65 3.15 o 10 5 1 1.56 0.82 0.97 o 11 5 1 0.64 0.76 1.10 o -10 6 1 0.95 2.28 1.77 o -9 6 1 30.86 34.25 3.05 o -8 6 1 33.57 37.89 1.94 o -7 6 1 11.74 12.79 1.30 o -6 6 1 0.01 0.10 0.74 o -5 6 1 6.81 6.31 1.04 o -4 6 1 0.06 0.72 0.94 o -3 6 1 42.03 39.83 2.17 o -2 6 1 103.89 91.10 2.18 o -1 6 1 60.25 52.67 1.61 o 0 6 1 6.52 7.07 1.58 o 1 6 1 9.73 9.85 1.31 o 2 6 1 116.83 114.06 3.78 o 3 6 1 12.65 13.14 1.02 o 4 6 1 3.05 3.52 0.73 o 5 6 1 11.05 10.13 1.03 o 6 6 1 3.55 6.58 2.46 o 7 6 1 0.10 1.02 0.87 o 8 6 1 120.20 112.55 11.97 o 9 6 1 38.32 35.25 2.59 o 10 6 1 0.09 0.70 0.96 o -9 7 1 27.81 30.73 5.72 o -8 7 1 4.28 8.74 1.35 o -7 7 1 38.58 38.54 4.69 o -6 7 1 1.03 2.52 0.94 o -5 7 1 1.00 0.36 0.89 o -4 7 1 11.20 12.32 1.55 o -3 7 1 50.85 53.95 1.95 o -2 7 1 15.45 17.51 1.30 o -1 7 1 72.47 65.52 2.03 o 0 7 1 9.06 9.51 0.98 o 1 7 1 6.56 6.13 0.90 o 2 7 1 7.63 8.09 0.88 o 3 7 1 1.57 1.70 0.84 o 4 7 1 0.94 0.15 0.97 o 5 7 1 5.20 5.04 1.15 o 6 7 1 0.94 1.80 0.82 o 7 7 1 1.49 3.03 0.87 o 8 7 1 12.16 11.92 3.46 o 9 7 1 0.88 0.33 1.03 o -7 8 1 1.62 1.77 1.23 o -6 8 1 0.08 0.43 1.14 o -5 8 1 2.92 3.48 1.61 o -4 8 1 0.99 1.96 0.98 o -3 8 1 0.18 2.03 0.99 o -2 8 1 16.21 13.44 1.66 o -1 8 1 122.06 127.98 3.12 o 0 8 1 27.29 24.93 1.68 o 1 8 1 0.16 0.56 1.03 o 2 8 1 0.19 1.90 0.88 o 3 8 1 0.07 0.09 0.96 o 4 8 1 0.88 1.68 0.90 o 5 8 1 2.56 2.51 2.18 o 6 8 1 12.56 16.47 1.43 o 7 8 1 8.38 6.85 1.30 o -3 9 1 2.39 2.66 1.24 o -2 9 1 7.39 9.70 1.45 o -1 9 1 58.13 57.37 5.11 o 0 9 1 4.16 4.16 1.39 o 1 9 1 39.92 43.04 4.74 o 2 9 1 0.37 0.58 1.16 o 3 9 1 2.05 3.37 1.11 o -13 0 2 0.04 0.66 1.29 o -12 0 2 0.05 0.85 1.43 o -11 0 2 7.26 8.27 1.72 o -10 0 2 558.06 615.24 7.81 o -9 0 2 335.51 376.46 5.46 o -8 0 2 86.58 86.81 2.78 o -7 0 2 2.85 3.02 0.79 o -6 0 2 0.00 0.17 0.46 o -5 0 2 75.50 63.98 1.79 o -4 0 2 1119.90 1164.86 6.30 o -3 0 2 635.55 633.34 4.36 o -2 0 2 726.61 731.58 4.57 o -1 0 2 291.42 292.08 2.74 o 0 0 2 962.15 1048.19 5.41 o 1 0 2 134.37 134.64 1.89 o 2 0 2 986.85 989.92 5.26 o 3 0 2 1025.49 1037.16 5.51 o 4 0 2 179.92 181.47 2.37 o 5 0 2 269.02 295.97 3.28 o 6 0 2 580.63 633.49 5.22 o 7 0 2 0.12 0.10 0.56 o 8 0 2 55.58 62.30 2.21 o 9 0 2 53.85 59.82 2.40 o 10 0 2 173.70 156.28 4.30 o 11 0 2 25.90 28.01 2.20 o 12 0 2 51.03 49.20 3.21 o 13 0 2 1.05 3.77 1.86 o -13 1 2 5.65 6.40 1.49 o -12 1 2 1.86 2.80 0.93 o -11 1 2 0.11 0.31 0.93 o -10 1 2 27.56 30.10 1.53 o -9 1 2 84.27 88.05 2.09 o -8 1 2 30.98 33.22 2.32 o -7 1 2 23.40 21.36 1.06 o -6 1 2 46.19 47.00 1.75 o -5 1 2 214.95 240.33 8.09 o -4 1 2 349.66 364.24 13.94 o -3 1 2 615.31 644.41 30.01 o -2 1 2 778.11 760.73 22.24 o -1 1 2 734.16 718.00 22.31 o 0 1 2 3420.04 3802.92 174.28 o 1 1 2 376.43 428.59 15.48 o 2 1 2 15.58 13.05 0.52 o 3 1 2 23.86 26.51 2.17 o 4 1 2 721.33 739.77 5.55 o 5 1 2 1.33 0.88 0.36 o 6 1 2 66.44 66.37 1.31 o 7 1 2 69.42 62.69 2.10 o 8 1 2 0.22 0.76 0.67 o 9 1 2 19.42 22.81 1.40 o 10 1 2 0.97 0.85 0.76 o 11 1 2 5.89 6.78 1.12 o 12 1 2 3.36 2.14 1.23 o 13 1 2 0.91 0.34 1.07 o -13 2 2 3.41 5.01 2.12 o -12 2 2 0.36 1.07 1.58 o -11 2 2 2.10 4.49 0.92 o -10 2 2 82.14 87.25 4.23 o -9 2 2 91.81 93.91 2.21 o -8 2 2 5.06 7.78 0.80 o -7 2 2 103.60 97.68 4.82 o -6 2 2 109.07 109.88 8.84 o -5 2 2 145.49 158.46 16.53 o -4 2 2 166.02 168.52 11.92 o -3 2 2 232.03 283.29 28.56 o -2 2 2 204.27 213.14 3.68 o -1 2 2 2565.89 2698.47 180.51 o 0 2 2 3284.52 3222.43 220.96 o 1 2 2 304.23 324.22 20.90 o 2 2 2 4.96 3.73 0.51 o 3 2 2 137.07 142.70 1.61 o 4 2 2 10.82 8.05 0.59 o 5 2 2 136.45 143.26 2.15 o 6 2 2 206.94 222.79 9.74 o 7 2 2 172.87 177.98 8.62 o 8 2 2 13.85 15.09 0.97 o 9 2 2 6.41 6.99 0.84 o 10 2 2 17.53 17.37 1.28 o 11 2 2 14.90 14.52 1.31 o 12 2 2 1.53 1.67 1.09 o 13 2 2 0.02 0.61 1.09 o -13 3 2 13.44 16.02 2.12 o -12 3 2 4.17 3.82 1.31 o -11 3 2 0.04 0.65 2.04 o -10 3 2 0.90 0.25 0.89 o -9 3 2 9.59 9.04 0.95 o -8 3 2 0.94 0.64 0.62 o -7 3 2 46.98 52.95 3.62 o -6 3 2 25.32 38.90 7.76 o -5 3 2 7.02 6.53 1.21 o -4 3 2 94.42 90.03 6.12 o -3 3 2 158.85 198.75 22.01 o -2 3 2 110.12 150.07 20.16 o -1 3 2 188.61 198.69 16.13 o 0 3 2 350.83 368.88 28.96 o 1 3 2 287.24 292.91 49.32 o 2 3 2 1.16 1.84 0.39 o 3 3 2 218.10 211.80 3.82 o 4 3 2 13.86 11.76 0.81 o 5 3 2 0.51 0.41 0.41 o 6 3 2 0.69 1.11 0.46 o 7 3 2 188.73 185.89 8.28 o 8 3 2 3.49 2.99 0.82 o 9 3 2 94.05 100.61 2.37 o 10 3 2 0.13 0.34 0.80 o 11 3 2 0.02 0.14 0.96 o 12 3 2 3.11 4.24 1.09 o 13 3 2 8.81 13.72 3.10 o -12 4 2 2.46 4.42 1.03 o -11 4 2 10.66 9.12 1.28 o -10 4 2 1.43 2.59 1.16 o -9 4 2 0.07 0.24 0.82 o -8 4 2 14.97 17.26 1.11 o -7 4 2 30.35 38.49 3.68 o -6 4 2 41.35 38.64 4.07 o -5 4 2 0.11 0.20 0.53 o -4 4 2 3.12 3.28 1.35 o -3 4 2 40.29 35.39 4.79 o -2 4 2 21.92 21.92 1.72 o -1 4 2 111.79 106.14 1.91 o 0 4 2 313.41 331.58 6.57 o 1 4 2 123.52 159.97 12.92 o 2 4 2 13.26 13.90 0.83 o 3 4 2 15.54 19.21 1.51 o 4 4 2 0.04 0.27 0.50 o 5 4 2 0.60 0.52 0.64 o 6 4 2 3.04 2.42 0.67 o 7 4 2 90.87 86.29 5.14 o 8 4 2 57.35 59.39 6.28 o 9 4 2 10.44 10.18 1.31 o 10 4 2 1.17 2.00 0.92 o 11 4 2 0.01 1.19 0.88 o 12 4 2 1.40 1.68 1.09 o -11 5 2 3.51 5.72 1.17 o -10 5 2 0.94 2.15 1.00 o -9 5 2 0.04 0.87 0.90 o -8 5 2 20.85 19.90 2.01 o -7 5 2 3.51 2.49 1.41 o -6 5 2 13.67 10.43 1.63 o -5 5 2 41.95 39.01 5.89 o -4 5 2 0.00 0.39 0.57 o -3 5 2 0.20 0.03 0.72 o -2 5 2 26.70 21.18 1.57 o -1 5 2 0.81 0.61 0.54 o 0 5 2 9.60 9.28 0.79 o 1 5 2 11.47 12.42 0.83 o 2 5 2 17.64 16.46 1.00 o 3 5 2 89.17 97.28 4.87 o 4 5 2 0.05 0.59 0.55 o 5 5 2 0.73 1.69 0.60 o 6 5 2 8.51 9.78 0.97 o 7 5 2 340.11 347.75 21.03 o 8 5 2 0.00 2.69 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