#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211006.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_2211006_Fobs loop_ _publ_author_name 'Guo, Xianghai' 'Shen, Jiaxiang' 'Wang, Liang' 'Zhou, Guangzeng' _publ_section_title ; N-Formyl-4-methoxy-2-methylaniline ; _journal_coeditor_code GG2010 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4862 _journal_page_last o4863 _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 100.645 _cell_angle_gamma 90.000 _cell_length_a 14.6944 _cell_length_b 8.9004 _cell_length_c 7.1127 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file gg2010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60425C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.11 _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 0 151.60 269.55 5.31 o 2 0 0 15.65 37.75 1.35 o 3 0 0 141.15 189.33 4.23 o 4 0 0 4389.91 4738.93 68.15 o 5 0 0 960.64 951.70 12.18 o 6 0 0 795.99 757.58 10.03 o 7 0 0 1.51 0.17 0.93 o 8 0 0 50.94 84.93 2.13 o 9 0 0 508.41 540.07 7.95 o 10 0 0 110.64 145.63 4.71 o 11 0 0 909.43 1031.12 15.18 o 12 0 0 127.66 138.99 4.10 o 13 0 0 82.36 95.52 4.71 o 14 0 0 14.23 14.82 3.00 o 15 0 0 16.32 14.96 3.08 o 16 0 0 0.05 0.51 2.53 o 17 0 0 46.93 71.64 5.01 o 1 1 0 828.63 758.58 10.29 o 2 1 0 72.19 71.18 2.04 o 3 1 0 1152.17 1039.58 15.70 o 4 1 0 17.30 21.58 0.74 o 5 1 0 297.72 257.69 2.74 o 6 1 0 191.48 204.11 2.39 o 7 1 0 1246.42 1337.79 12.08 o 8 1 0 123.13 115.84 2.00 o 9 1 0 100.86 96.10 1.72 o 10 1 0 73.13 70.27 1.56 o 11 1 0 162.00 184.76 3.39 o 12 1 0 244.59 269.84 6.29 o 13 1 0 10.89 9.04 1.37 o 14 1 0 4.87 3.73 1.76 o 15 1 0 26.48 28.19 6.22 o 16 1 0 22.48 30.77 4.01 o 17 1 0 14.68 16.16 2.50 o 1 2 0 324.83 297.84 3.00 o 2 2 0 1836.94 1704.82 15.21 o 3 2 0 104.01 113.87 1.60 o 4 2 0 1666.32 1666.45 14.98 o 5 2 0 183.42 190.22 2.40 o 6 2 0 323.57 359.01 4.50 o 7 2 0 858.09 1030.62 9.50 o 8 2 0 453.91 540.49 7.85 o 9 2 0 0.17 0.80 0.73 o 10 2 0 524.49 548.12 10.10 o 11 2 0 32.02 28.90 1.57 o 12 2 0 151.27 153.78 5.66 o 13 2 0 0.32 -1.60 1.07 o 14 2 0 0.94 -0.45 1.18 o 15 2 0 3.59 4.21 1.60 o 16 2 0 2.43 1.94 1.93 o 1 3 0 318.50 300.56 3.55 o 2 3 0 38.93 54.40 1.24 o 3 3 0 593.85 500.14 7.22 o 4 3 0 474.00 540.10 5.80 o 5 3 0 101.33 145.47 3.13 o 6 3 0 237.42 251.86 4.11 o 7 3 0 295.38 297.74 6.41 o 8 3 0 16.84 19.15 1.10 o 9 3 0 104.39 116.68 3.61 o 10 3 0 415.28 430.95 12.92 o 11 3 0 33.03 31.51 1.62 o 12 3 0 159.48 176.83 8.17 o 13 3 0 85.25 87.65 3.84 o 14 3 0 0.03 -0.14 1.25 o 15 3 0 2.09 5.27 1.87 o 16 3 0 0.00 0.40 1.83 o 0 4 0 3.84 10.19 1.21 o 1 4 0 384.54 395.46 4.04 o 2 4 0 262.93 267.19 4.76 o 3 4 0 399.71 412.72 3.95 o 4 4 0 257.14 268.04 4.28 o 5 4 0 25.00 30.66 1.16 o 6 4 0 6.01 6.37 0.87 o 7 4 0 51.15 57.54 1.38 o 8 4 0 0.05 -0.34 0.65 o 9 4 0 2.92 3.05 0.77 o 10 4 0 76.16 69.08 3.78 o 11 4 0 10.01 13.33 1.72 o 12 4 0 228.89 224.18 7.87 o 13 4 0 5.76 5.01 1.69 o 14 4 0 6.44 5.54 1.81 o 15 4 0 1.06 0.06 1.78 o 1 5 0 3.81 3.32 0.48 o 2 5 0 32.81 33.83 1.01 o 3 5 0 639.02 655.29 5.76 o 4 5 0 18.39 27.68 0.94 o 5 5 0 0.27 3.07 0.61 o 6 5 0 70.45 66.12 1.87 o 7 5 0 68.47 63.88 3.44 o 8 5 0 1.65 1.34 0.92 o 9 5 0 0.76 0.47 1.00 o 10 5 0 0.05 0.12 1.05 o 11 5 0 42.06 38.73 2.32 o 12 5 0 22.63 21.33 3.92 o 13 5 0 14.26 11.52 3.66 o 15 5 0 5.06 5.39 2.19 o 0 6 0 5.30 6.87 1.09 o 1 6 0 2.96 4.26 0.68 o 2 6 0 140.68 142.35 2.53 o 3 6 0 47.18 55.37 1.87 o 4 6 0 18.57 19.87 1.50 o 5 6 0 304.69 290.89 4.60 o 6 6 0 40.70 33.36 1.77 o 7 6 0 75.78 67.77 2.09 o 8 6 0 16.40 12.21 1.36 o 9 6 0 53.48 46.89 2.30 o 10 6 0 0.74 0.63 1.20 o 11 6 0 21.66 17.96 1.87 o 12 6 0 20.37 16.17 3.48 o 13 6 0 1.73 2.21 1.89 o 14 6 0 0.68 -1.65 1.88 o 1 7 0 10.93 12.04 1.07 o 2 7 0 33.23 35.46 5.51 o 3 7 0 110.57 112.40 4.77 o 4 7 0 22.34 23.46 1.90 o 5 7 0 11.25 11.30 1.92 o 6 7 0 14.41 15.85 1.49 o 7 7 0 0.06 -0.94 1.05 o 8 7 0 13.80 12.17 1.90 o 9 7 0 22.99 22.21 2.37 o 10 7 0 97.49 102.97 2.99 o 11 7 0 17.70 17.94 1.90 o 12 7 0 30.64 35.81 6.15 o 0 8 0 80.68 89.22 5.78 o 1 8 0 298.16 296.86 5.16 o 2 8 0 0.14 -1.83 1.22 o 3 8 0 69.27 64.67 2.79 o 4 8 0 97.66 98.48 3.35 o 5 8 0 31.91 31.33 2.24 o 6 8 0 13.20 12.47 1.88 o 7 8 0 12.54 18.60 2.07 o 8 8 0 1.89 1.58 1.62 o 9 8 0 0.76 -0.22 1.65 o 10 8 0 106.82 117.25 4.14 o 11 8 0 2.82 6.41 1.82 o 1 9 0 0.29 -1.61 2.37 o 2 9 0 108.70 125.77 5.03 o 3 9 0 8.71 10.18 1.75 o 4 9 0 1.97 2.59 1.77 o 5 9 0 0.31 -0.75 1.67 o 6 9 0 4.26 4.43 1.74 o 7 9 0 15.10 16.66 2.22 o 8 9 0 77.86 84.68 6.15 o 9 9 0 31.08 34.26 2.78 o 0 10 0 74.57 80.42 6.40 o 1 10 0 0.94 -1.88 2.63 o 2 10 0 0.33 1.54 2.77 o 3 10 0 4.84 6.48 2.92 o 4 10 0 13.59 14.61 2.21 o 5 10 0 9.44 11.72 3.98 o -17 1 1 5.01 7.27 2.31 o -16 1 1 0.51 0.85 1.98 o -15 1 1 3.54 1.46 1.32 o -14 1 1 43.63 44.72 2.11 o -13 1 1 304.51 331.08 5.25 o -12 1 1 716.78 788.60 15.01 o -11 1 1 403.49 444.95 5.07 o -10 1 1 162.19 148.12 2.33 o -9 1 1 24.37 30.29 1.29 o -8 1 1 47.68 58.50 1.54 o -7 1 1 167.31 145.79 2.96 o -6 1 1 101.63 106.98 3.81 o -5 1 1 3.41 0.50 0.54 o -4 1 1 2090.66 2139.80 62.55 o -3 1 1 1204.62 964.87 17.31 o -2 1 1 6716.65 6434.20 109.96 o -1 1 1 4.41 6.66 0.58 o 0 1 1 5999.30 5702.47 68.73 o 1 1 1 410.81 420.77 4.69 o 2 1 1 406.53 437.19 10.25 o 3 1 1 3.82 -0.41 0.32 o 4 1 1 0.59 3.75 0.55 o 5 1 1 89.86 135.76 1.85 o 6 1 1 1853.48 2044.32 29.42 o 7 1 1 772.46 862.05 8.11 o 8 1 1 72.96 85.20 1.53 o 9 1 1 34.28 32.01 1.63 o 10 1 1 16.60 20.53 3.86 o 11 1 1 6.18 4.20 0.96 o 12 1 1 0.50 -0.78 1.08 o 13 1 1 76.24 67.34 3.14 o 14 1 1 11.64 12.20 1.98 o 15 1 1 13.76 12.75 2.24 o 16 1 1 5.53 3.78 1.96 o -17 2 1 0.08 -2.96 1.98 o -16 2 1 5.74 6.23 2.53 o -15 2 1 11.68 9.67 1.63 o -14 2 1 8.46 7.85 1.47 o -13 2 1 0.11 0.88 1.18 o -12 2 1 439.89 464.17 10.19 o -11 2 1 21.35 25.08 1.49 o -10 2 1 49.96 58.63 1.80 o -9 2 1 135.00 118.03 2.95 o -8 2 1 107.70 113.05 2.23 o -7 2 1 129.25 155.26 2.58 o -6 2 1 716.10 750.81 17.12 o -5 2 1 0.35 -0.36 0.34 o -4 2 1 862.29 908.77 11.26 o -3 2 1 241.00 202.89 2.29 o -2 2 1 3625.77 3279.07 28.74 o -1 2 1 7764.20 6862.64 59.61 o 0 2 1 4575.80 4472.21 135.54 o 1 2 1 424.34 304.09 3.71 o 2 2 1 399.87 334.48 7.01 o 3 2 1 1267.17 1145.64 10.49 o 4 2 1 10.81 12.39 0.59 o 5 2 1 265.13 270.94 3.11 o 6 2 1 0.70 0.06 0.48 o 7 2 1 2.70 5.27 0.52 o 8 2 1 24.42 25.45 1.21 o 9 2 1 9.32 6.70 0.90 o 10 2 1 210.94 238.27 3.87 o 11 2 1 13.47 10.84 1.22 o 12 2 1 15.78 13.24 1.47 o 13 2 1 45.88 37.54 1.82 o 14 2 1 0.12 0.24 1.24 o 15 2 1 2.93 4.08 3.06 o 16 2 1 19.35 16.52 3.53 o -16 3 1 19.77 11.29 3.19 o -15 3 1 1.27 1.54 1.39 o -14 3 1 0.05 -1.35 1.27 o -13 3 1 0.23 -0.83 1.22 o -12 3 1 136.63 137.00 3.34 o -11 3 1 3.55 4.08 1.06 o -10 3 1 17.40 19.06 1.33 o -9 3 1 104.10 106.14 2.31 o -8 3 1 10.09 12.12 0.89 o -7 3 1 212.54 201.77 6.02 o -6 3 1 127.49 135.86 2.05 o -5 3 1 343.07 351.55 3.61 o -4 3 1 241.82 286.15 3.39 o -3 3 1 0.02 -0.40 0.28 o -2 3 1 276.09 295.11 2.83 o -1 3 1 1725.26 1681.72 13.62 o 0 3 1 1946.90 1935.25 16.93 o 1 3 1 142.50 171.25 2.18 o 2 3 1 201.10 216.77 3.05 o 3 3 1 0.49 -0.58 0.44 o 4 3 1 137.71 133.40 1.84 o 5 3 1 0.27 -0.35 0.40 o 6 3 1 9.30 6.63 0.96 o 7 3 1 96.52 105.60 1.86 o 8 3 1 0.21 0.56 0.95 o 9 3 1 2.02 3.55 1.03 o 10 3 1 701.49 690.02 10.78 o 11 3 1 11.60 7.89 2.33 o 12 3 1 19.90 18.70 2.53 o 13 3 1 47.51 44.26 3.34 o 14 3 1 42.52 41.39 2.55 o 15 3 1 0.01 0.59 1.68 o -15 4 1 18.37 17.66 4.73 o -14 4 1 6.14 6.54 2.79 o -13 4 1 1.67 -0.86 2.95 o -12 4 1 27.05 26.63 3.64 o -11 4 1 9.64 6.72 1.19 o -10 4 1 5.40 6.37 0.96 o -9 4 1 173.83 168.48 2.73 o -8 4 1 13.34 12.36 0.94 o -7 4 1 110.35 128.01 3.13 o -6 4 1 38.77 46.76 1.22 o -5 4 1 146.13 151.89 2.31 o -4 4 1 76.56 77.02 1.24 o -3 4 1 82.94 82.74 1.42 o -2 4 1 49.70 46.70 0.95 o -1 4 1 811.48 815.24 11.82 o 0 4 1 74.04 88.70 1.64 o 1 4 1 293.73 284.15 3.20 o 2 4 1 12.90 10.88 1.10 o 3 4 1 261.69 261.05 4.01 o 4 4 1 108.44 93.34 2.01 o 5 4 1 42.07 39.09 1.40 o 6 4 1 5.33 7.19 0.68 o 7 4 1 154.43 140.60 2.24 o 8 4 1 0.03 0.78 0.85 o 9 4 1 237.10 234.40 4.06 o 10 4 1 370.10 371.66 6.86 o 11 4 1 18.13 18.43 2.02 o 12 4 1 1.66 1.76 1.54 o 13 4 1 5.52 0.64 1.52 o 14 4 1 3.55 1.46 1.84 o 15 4 1 0.04 -0.40 1.84 o -15 5 1 5.10 3.39 2.96 o -14 5 1 0.78 -1.45 1.69 o -13 5 1 26.64 20.89 5.32 o -12 5 1 12.72 7.50 3.53 o -11 5 1 8.62 6.01 1.27 o -10 5 1 22.84 22.32 2.39 o -9 5 1 76.46 76.02 2.22 o -8 5 1 15.06 16.23 1.08 o -7 5 1 49.01 44.53 1.31 o -6 5 1 0.94 0.54 0.61 o -5 5 1 75.00 71.04 1.28 o -4 5 1 36.08 32.88 0.94 o -3 5 1 8.98 7.01 0.71 o -2 5 1 82.49 68.56 1.25 o -1 5 1 138.79 139.98 1.82 o 0 5 1 1.83 3.08 0.52 o 1 5 1 316.43 322.54 3.72 o 2 5 1 40.97 39.91 1.32 o 3 5 1 110.86 98.01 2.21 o 4 5 1 15.54 17.84 1.34 o 5 5 1 2.64 4.48 0.92 o 6 5 1 41.79 47.43 1.71 o 7 5 1 4.99 3.90 1.02 o 8 5 1 22.75 23.01 1.58 o 9 5 1 12.24 8.63 1.33 o 10 5 1 157.88 153.88 3.46 o 11 5 1 142.72 141.10 7.03 o 12 5 1 83.93 92.10 4.69 o 13 5 1 0.60 -1.06 1.77 o 14 5 1 0.05 0.99 2.01 o -14 6 1 17.96 16.23 7.28 o -13 6 1 6.70 10.63 2.03 o -12 6 1 7.60 7.82 1.59 o -11 6 1 9.60 12.19 1.76 o -10 6 1 1.64 0.80 1.17 o -9 6 1 177.92 172.48 5.34 o -8 6 1 57.17 57.98 3.09 o -7 6 1 13.98 16.80 2.09 o -6 6 1 58.09 63.28 3.41 o -5 6 1 169.83 175.96 3.20 o -4 6 1 53.47 47.84 1.64 o -3 6 1 0.11 -0.61 0.62 o -2 6 1 74.27 74.48 2.10 o -1 6 1 1.99 1.27 0.61 o 0 6 1 3.15 0.88 0.61 o 1 6 1 170.73 172.49 2.36 o 2 6 1 232.36 237.59 4.28 o 3 6 1 441.81 483.14 6.52 o 4 6 1 4.01 3.40 1.04 o 5 6 1 0.08 -0.41 0.91 o 6 6 1 5.62 5.97 1.15 o 7 6 1 25.68 25.07 1.65 o 8 6 1 134.70 139.36 3.19 o 9 6 1 95.82 95.63 3.02 o 10 6 1 152.06 146.44 3.52 o 11 6 1 15.38 13.42 1.77 o 12 6 1 3.40 1.09 1.74 o 13 6 1 3.08 1.29 3.57 o -13 7 1 1.29 -0.43 1.67 o -12 7 1 0.03 -0.41 1.48 o -11 7 1 19.72 17.53 2.22 o -10 7 1 0.01 -0.08 1.27 o -9 7 1 20.72 20.85 1.98 o -8 7 1 18.12 21.34 2.83 o -7 7 1 5.92 2.96 3.28 o -6 7 1 3.51 4.00 1.38 o -5 7 1 16.85 14.82 1.70 o -4 7 1 2.49 4.30 1.33 o -3 7 1 75.83 67.52 2.68 o -2 7 1 0.67 -0.83 0.89 o -1 7 1 15.28 19.81 2.10 o 0 7 1 11.27 10.07 1.24 o 1 7 1 106.78 109.02 2.81 o 2 7 1 15.72 19.78 1.52 o 3 7 1 187.06 180.86 3.58 o 4 7 1 4.79 2.35 1.15 o 5 7 1 16.40 13.59 1.49 o 6 7 1 27.29 28.21 1.79 o 7 7 1 18.44 16.17 1.66 o 8 7 1 88.78 95.12 2.90 o 9 7 1 10.84 14.11 1.71 o 10 7 1 42.49 50.79 3.43 o 11 7 1 16.24 12.72 1.92 o 12 7 1 13.84 12.86 2.98 o -11 8 1 18.56 16.74 4.64 o -10 8 1 7.02 4.90 2.60 o -9 8 1 29.46 32.97 4.29 o -8 8 1 1.11 0.77 1.52 o -7 8 1 0.00 -1.12 1.43 o -6 8 1 9.92 10.02 1.76 o -5 8 1 0.06 -0.52 1.40 o -4 8 1 34.77 33.16 2.31 o -3 8 1 0.57 0.13 1.67 o -2 8 1 193.46 203.93 6.12 o -1 8 1 17.11 20.73 5.04 o 0 8 1 1.94 1.18 1.36 o 1 8 1 50.66 54.01 2.37 o 2 8 1 0.92 0.58 1.34 o 3 8 1 23.17 23.99 2.74 o 4 8 1 14.11 20.47 2.20 o 5 8 1 9.79 5.56 1.65 o 6 8 1 0.08 -1.87 1.39 o 7 8 1 6.22 7.02 1.80 o 8 8 1 131.86 139.33 3.58 o 9 8 1 0.92 0.46 1.55 o 10 8 1 24.32 18.91 3.23 o -9 9 1 2.19 0.84 1.85 o -8 9 1 5.89 5.08 1.92 o -7 9 1 1.83 0.59 1.65 o -6 9 1 3.32 6.79 1.87 o -5 9 1 3.69 3.18 1.70 o -4 9 1 0.08 -0.31 1.63 o -3 9 1 55.24 58.21 2.55 o -2 9 1 33.27 43.71 8.53 o -1 9 1 0.26 -2.01 2.22 o 0 9 1 1.04 -0.60 2.30 o 1 9 1 0.18 -0.62 3.83 o 2 9 1 5.06 3.38 1.89 o 3 9 1 13.02 11.83 1.86 o 4 9 1 3.02 2.05 1.71 o 5 9 1 0.64 -0.28 1.70 o 6 9 1 0.60 2.27 1.86 o 7 9 1 0.06 -0.65 1.79 o 8 9 1 46.03 48.35 3.03 o -5 10 1 0.30 -2.00 2.09 o -4 10 1 65.28 63.56 5.26 o -3 10 1 0.03 -3.03 2.55 o -2 10 1 212.77 266.58 7.59 o -1 10 1 0.69 1.94 2.88 o 0 10 1 6.25 7.96 3.02 o 1 10 1 0.00 1.93 2.95 o 2 10 1 3.57 1.71 2.87 o 3 10 1 0.00 0.99 2.85 o 4 10 1 3.27 1.46 1.80 o -17 0 2 21.87 28.91 4.40 o -16 0 2 54.13 53.77 4.59 o -15 0 2 3.88 4.17 2.89 o -14 0 2 316.59 326.62 6.29 o -13 0 2 1148.20 1249.34 25.57 o -12 0 2 189.32 199.65 4.35 o -11 0 2 46.74 46.88 3.12 o -10 0 2 0.19 -0.71 1.26 o -9 0 2 439.62 396.64 9.49 o -8 0 2 169.01 162.31 4.92 o -7 0 2 638.71 587.06 12.44 o -6 0 2 1048.98 1078.95 20.88 o -5 0 2 379.99 346.32 7.72 o -4 0 2 4168.96 4068.03 73.30 o -3 0 2 1906.85 1861.11 23.08 o -2 0 2 2458.09 2595.26 34.28 o -1 0 2 3.55 10.46 1.25 o 0 0 2 2283.25 2373.85 35.85 o 1 0 2 437.38 475.40 9.44 o 2 0 2 62.03 69.90 1.74 o 3 0 2 210.21 182.06 4.95 o 4 0 2 192.74 215.26 4.67 o 5 0 2 593.92 696.63 13.51 o 6 0 2 575.16 770.10 10.55 o 7 0 2 31.36 25.38 1.35 o 8 0 2 22.99 23.40 1.77 o 9 0 2 4.44 3.58 0.98 o 10 0 2 0.09 0.76 0.90 o 11 0 2 113.82 84.61 4.16 o 12 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