#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:53:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181114 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219461.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_2219461_Fobs loop_ _publ_author_name 'Xu, Guang-Hai' 'Wang, Wei' _publ_section_title ; Ethyl 2-(2-methyl-1H-benzimidazol-1-yl)acetate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1811 _journal_volume 64 _journal_year 2008 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.416 _cell_angle_gamma 90.000 _cell_length_a 10.8542 _cell_length_b 4.7959 _cell_length_c 11.8417 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file wn2276Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in Pn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, 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 4414.12 4180.47 32.19 o 4 0 0 669.59 644.22 7.05 o 6 0 0 433.19 467.40 7.19 o 8 0 0 68.50 78.94 2.95 o 10 0 0 24.66 23.80 2.03 o 12 0 0 10.95 12.19 2.15 o 0 1 0 2523.85 2417.81 13.02 o 1 1 0 309.53 291.76 1.71 o 2 1 0 3943.82 3790.30 15.51 o 3 1 0 602.26 584.25 3.09 o 4 1 0 24.81 25.97 0.41 o 5 1 0 112.41 103.03 1.43 o 6 1 0 98.36 103.11 1.70 o 7 1 0 37.25 33.86 0.99 o 8 1 0 28.93 30.45 1.06 o 9 1 0 22.90 22.01 0.94 o 10 1 0 33.81 33.86 1.94 o 11 1 0 7.76 9.75 1.58 o 12 1 0 3.81 5.89 1.26 o 0 2 0 77.95 71.33 1.12 o 1 2 0 497.62 492.37 3.08 o 2 2 0 37.65 37.25 0.63 o 3 2 0 228.62 225.99 1.94 o 4 2 0 13.12 13.07 0.49 o 5 2 0 221.95 217.89 2.24 o 6 2 0 14.63 16.15 0.88 o 7 2 0 93.62 92.39 1.93 o 8 2 0 66.88 64.21 1.71 o 9 2 0 10.37 10.44 0.99 o 10 2 0 0.43 -0.11 0.53 o 11 2 0 7.89 10.29 1.36 o 12 2 0 4.03 5.49 1.72 o 0 3 0 146.46 156.16 2.37 o 1 3 0 50.15 53.69 1.37 o 2 3 0 114.10 119.34 1.53 o 3 3 0 17.39 19.47 0.97 o 4 3 0 7.40 6.87 0.53 o 5 3 0 61.18 62.34 1.18 o 6 3 0 41.35 36.23 0.99 o 7 3 0 23.35 22.28 1.12 o 8 3 0 8.79 9.49 0.90 o 9 3 0 3.57 3.06 0.74 o 10 3 0 4.32 6.96 1.04 o 11 3 0 7.14 7.95 1.65 o 0 4 0 28.92 27.56 2.70 o 1 4 0 11.65 12.39 1.14 o 2 4 0 44.62 45.78 1.38 o 3 4 0 19.82 22.42 1.39 o 4 4 0 45.60 44.81 1.85 o 5 4 0 33.46 30.24 1.28 o 6 4 0 12.63 13.30 1.22 o 7 4 0 16.36 17.22 2.29 o 8 4 0 9.78 11.14 1.41 o 9 4 0 7.51 8.62 1.39 o 10 4 0 0.95 0.72 1.46 o 0 5 0 0.87 0.04 1.38 o 1 5 0 3.40 3.56 1.05 o 2 5 0 7.61 8.53 1.29 o 3 5 0 19.29 21.17 1.62 o 4 5 0 0.46 -0.37 0.74 o 5 5 0 3.43 5.00 1.44 o 6 5 0 0.26 1.72 1.26 o 7 5 0 9.45 8.14 2.20 o 0 6 0 10.25 12.37 2.33 o 1 6 0 1.50 0.84 1.06 o 2 6 0 4.40 5.59 1.37 o 3 6 0 0.24 0.64 1.02 o -13 0 1 0.57 0.30 1.30 o -11 0 1 28.20 29.78 3.50 o -9 0 1 59.14 53.68 2.52 o -7 0 1 100.36 107.20 3.73 o -5 0 1 24.64 28.88 1.39 o -3 0 1 2078.40 1957.78 8.11 o 1 0 1 1409.42 1273.60 4.22 o 3 0 1 442.07 412.25 3.31 o 5 0 1 96.99 98.76 1.50 o 7 0 1 13.85 14.58 1.32 o 9 0 1 30.22 27.14 2.02 o 11 0 1 1.35 5.06 2.27 o -13 1 1 0.65 1.00 1.07 o -12 1 1 1.87 1.17 0.95 o -11 1 1 15.80 14.45 1.40 o -10 1 1 4.10 5.75 1.21 o -9 1 1 27.57 27.89 1.07 o -8 1 1 18.89 18.63 0.99 o -7 1 1 16.15 17.74 0.77 o -6 1 1 251.71 261.27 2.80 o -5 1 1 275.56 278.26 2.88 o -4 1 1 264.76 262.67 2.27 o -3 1 1 493.47 486.84 2.79 o -2 1 1 2043.89 2034.69 9.01 o -1 1 1 1932.53 1796.54 7.67 o 0 1 1 394.60 380.25 1.51 o 1 1 1 202.04 188.91 1.22 o 2 1 1 584.87 583.96 3.13 o 3 1 1 98.26 96.61 0.94 o 4 1 1 638.20 667.28 4.11 o 5 1 1 177.47 191.49 1.73 o 6 1 1 21.80 21.62 0.77 o 7 1 1 38.08 39.16 1.15 o 8 1 1 38.27 39.83 1.33 o 9 1 1 9.48 9.79 0.85 o 10 1 1 0.46 2.71 1.24 o 11 1 1 4.29 4.92 1.14 o 12 1 1 1.27 0.97 0.92 o -12 2 1 0.57 1.35 1.00 o -11 2 1 9.34 8.97 1.28 o -10 2 1 4.99 6.89 0.88 o -9 2 1 0.08 -0.12 0.66 o -8 2 1 17.05 16.00 0.95 o -7 2 1 11.43 13.50 1.13 o -6 2 1 5.75 5.74 0.61 o -5 2 1 40.77 38.28 0.78 o -4 2 1 371.30 389.84 2.98 o -3 2 1 136.96 135.87 2.04 o -2 2 1 111.49 108.30 1.01 o -1 2 1 85.35 79.84 0.90 o 0 2 1 120.50 117.54 1.05 o 1 2 1 10.35 11.15 0.39 o 2 2 1 134.68 136.05 1.36 o 3 2 1 129.07 134.37 1.41 o 4 2 1 41.56 45.64 0.83 o 5 2 1 129.74 127.03 1.60 o 6 2 1 103.69 105.45 2.78 o 7 2 1 48.51 45.30 1.44 o 8 2 1 35.46 33.87 1.31 o 9 2 1 27.91 27.48 1.28 o 10 2 1 8.88 9.44 1.15 o 11 2 1 7.19 6.56 1.17 o 12 2 1 0.42 1.16 1.07 o -11 3 1 3.97 3.99 1.38 o -10 3 1 9.45 9.85 1.07 o -9 3 1 12.09 13.39 1.05 o -8 3 1 2.09 3.36 0.72 o -7 3 1 37.86 35.07 1.22 o -6 3 1 38.72 38.71 1.19 o -5 3 1 8.29 8.60 0.67 o -4 3 1 89.80 87.53 1.32 o -3 3 1 33.56 32.05 0.92 o -2 3 1 54.90 55.53 1.10 o -1 3 1 3.46 4.52 0.75 o 0 3 1 28.35 31.01 0.65 o 1 3 1 194.85 197.54 2.18 o 2 3 1 15.77 18.26 0.65 o 3 3 1 22.15 22.63 0.75 o 4 3 1 2.95 2.97 0.51 o 5 3 1 109.81 101.49 1.66 o 6 3 1 29.20 25.90 0.97 o 7 3 1 44.65 41.33 1.40 o 8 3 1 10.07 11.68 1.03 o 9 3 1 14.17 14.87 1.83 o 10 3 1 8.36 9.06 1.07 o 11 3 1 6.87 8.92 2.26 o -10 4 1 2.21 4.76 2.08 o -9 4 1 5.80 6.75 1.31 o -8 4 1 3.09 3.67 1.11 o -7 4 1 5.23 6.82 1.16 o -6 4 1 0.71 1.42 0.77 o -5 4 1 11.38 9.54 1.01 o -4 4 1 0.39 1.73 1.13 o -3 4 1 23.68 23.73 1.17 o -2 4 1 8.12 7.60 0.83 o -1 4 1 26.19 25.52 1.08 o 0 4 1 12.38 14.51 0.92 o 1 4 1 28.35 27.34 0.82 o 2 4 1 10.79 8.89 0.62 o 3 4 1 20.67 20.73 0.81 o 4 4 1 54.30 49.18 1.58 o 5 4 1 19.93 18.29 0.83 o 6 4 1 12.21 13.54 1.49 o 7 4 1 8.43 11.04 1.24 o 8 4 1 2.84 2.23 0.97 o 9 4 1 0.04 0.22 0.86 o -8 5 1 0.78 0.87 1.26 o -7 5 1 2.20 6.07 1.66 o -6 5 1 0.71 0.21 1.02 o -5 5 1 4.45 7.06 1.20 o -4 5 1 9.66 9.24 1.58 o -3 5 1 2.02 3.59 1.19 o -2 5 1 8.79 7.89 1.25 o -1 5 1 3.91 7.66 1.21 o 0 5 1 0.27 0.19 0.79 o 1 5 1 6.21 7.37 1.23 o 2 5 1 46.67 44.52 2.15 o 3 5 1 2.31 1.82 1.04 o 4 5 1 8.10 8.53 1.33 o 5 5 1 2.02 3.21 1.34 o 6 5 1 4.85 4.45 1.46 o 7 5 1 0.83 0.55 1.15 o -3 6 1 2.78 4.76 1.38 o -2 6 1 0.03 1.01 1.08 o -1 6 1 1.57 4.24 2.59 o 0 6 1 5.41 2.35 1.23 o 1 6 1 2.98 1.30 1.16 o 2 6 1 6.90 9.37 1.61 o 3 6 1 3.01 3.94 1.59 o -12 0 2 8.44 9.75 2.46 o -10 0 2 20.87 19.75 1.95 o -8 0 2 56.87 54.19 2.35 o -6 0 2 173.50 182.55 2.43 o -4 0 2 183.04 172.17 2.06 o -2 0 2 412.14 434.09 3.81 o 0 0 2 2053.83 1949.86 7.55 o 2 0 2 1054.52 1062.42 7.46 o 4 0 2 85.13 81.48 1.31 o 6 0 2 15.52 13.52 0.73 o 8 0 2 110.50 103.23 2.73 o 10 0 2 10.69 9.44 1.72 o 12 0 2 2.47 1.13 1.38 o -13 1 2 2.51 2.26 1.19 o -12 1 2 1.21 1.70 1.01 o -11 1 2 0.61 -0.28 0.77 o -10 1 2 4.67 5.17 1.01 o -9 1 2 35.77 36.09 1.98 o -8 1 2 33.37 33.03 1.07 o -7 1 2 7.11 6.69 0.64 o -6 1 2 8.41 11.27 0.57 o -5 1 2 47.12 53.62 1.20 o -4 1 2 47.48 42.11 0.52 o -3 1 2 896.90 932.36 4.53 o -2 1 2 2727.05 2736.88 9.97 o -1 1 2 1395.33 1327.54 5.16 o 0 1 2 1.37 1.50 0.33 o 1 1 2 283.15 284.85 1.76 o 2 1 2 12.87 15.10 0.39 o 3 1 2 117.59 119.88 1.17 o 4 1 2 49.97 50.56 0.94 o 5 1 2 34.80 37.62 0.74 o 6 1 2 25.18 23.95 0.67 o 7 1 2 21.93 23.31 1.09 o 8 1 2 7.86 10.14 0.99 o 9 1 2 22.11 22.66 1.20 o 10 1 2 14.24 14.51 1.64 o 11 1 2 1.67 2.09 1.00 o 12 1 2 2.61 2.90 1.20 o -12 2 2 4.28 5.67 1.26 o -11 2 2 2.94 5.23 2.03 o -10 2 2 1.59 0.92 0.68 o -9 2 2 4.31 6.04 0.75 o -8 2 2 2.79 3.84 1.10 o -7 2 2 20.56 21.81 1.26 o -6 2 2 33.76 35.29 1.35 o -5 2 2 129.85 127.67 2.45 o -4 2 2 196.37 190.34 3.03 o -3 2 2 368.13 378.65 3.57 o -2 2 2 27.93 28.79 0.79 o -1 2 2 13.80 12.42 0.53 o 0 2 2 267.74 259.96 1.82 o 1 2 2 16.17 15.34 0.69 o 2 2 2 52.97 57.77 0.85 o 3 2 2 303.34 309.34 2.70 o 4 2 2 82.24 80.34 1.22 o 5 2 2 7.56 8.24 0.62 o 6 2 2 5.29 4.72 0.53 o 7 2 2 32.82 34.62 1.29 o 8 2 2 2.23 2.11 0.69 o 9 2 2 23.47 23.36 1.59 o 10 2 2 30.62 29.18 1.68 o 11 2 2 6.26 6.55 1.24 o -12 3 2 0.72 -0.71 1.20 o -11 3 2 3.97 6.95 1.96 o -10 3 2 0.59 -0.47 0.82 o -9 3 2 1.52 2.29 1.18 o -8 3 2 11.03 11.51 0.87 o 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2.41 3.05 1.12 o -4 5 2 0.74 1.68 0.78 o -3 5 2 11.03 8.33 1.10 o -2 5 2 0.35 3.11 1.83 o -1 5 2 12.79 16.15 1.51 o 0 5 2 17.04 18.95 1.48 o 1 5 2 1.83 2.24 1.28 o 2 5 2 26.35 25.40 1.73 o 3 5 2 8.22 9.99 1.33 o 4 5 2 5.02 5.15 1.37 o 5 5 2 4.58 6.27 1.48 o 6 5 2 6.29 9.20 2.19 o -3 6 2 0.12 1.71 1.25 o -2 6 2 0.84 0.22 0.96 o -1 6 2 0.40 1.52 1.72 o 0 6 2 12.09 10.40 1.52 o 1 6 2 5.38 9.22 1.60 o 2 6 2 6.18 6.16 1.44 o -13 0 3 11.80 14.11 2.10 o -11 0 3 40.72 39.70 2.78 o -9 0 3 7.31 8.59 1.50 o -7 0 3 67.30 67.76 1.13 o -5 0 3 264.62 265.74 2.71 o -3 0 3 13.56 11.94 0.82 o -1 0 3 577.50 577.49 4.69 o 1 0 3 835.83 799.85 5.15 o 3 0 3 202.90 196.20 2.35 o 5 0 3 216.88 217.96 9.73 o 7 0 3 46.41 43.25 1.87 o 9 0 3 15.38 13.26 1.67 o 11 0 3 4.52 4.12 2.99 o -13 1 3 3.10 1.46 1.10 o -12 1 3 0.44 0.02 0.74 o -11 1 3 16.98 17.25 1.58 o -10 1 3 48.45 44.48 3.03 o -9 1 3 22.45 22.33 1.39 o -8 1 3 40.70 40.68 1.79 o -7 1 3 14.91 15.00 0.70 o -6 1 3 9.36 10.16 0.69 o -5 1 3 56.47 62.28 0.75 o -4 1 3 61.91 68.25 1.33 o -3 1 3 1037.63 1044.84 5.35 o -2 1 3 1140.54 1115.09 5.20 o -1 1 3 445.97 455.72 3.79 o 0 1 3 239.85 242.05 1.94 o 1 1 3 27.45 26.76 0.79 o 2 1 3 280.78 290.78 2.08 o 3 1 3 249.93 260.74 2.15 o 4 1 3 61.90 63.63 1.02 o 5 1 3 32.03 31.62 0.74 o 6 1 3 51.91 46.33 1.20 o 7 1 3 27.55 26.49 0.86 o 8 1 3 72.27 73.65 1.77 o 9 1 3 16.67 18.57 1.28 o 10 1 3 2.37 4.35 1.39 o 11 1 3 0.43 -0.91 0.96 o -13 2 3 3.97 4.07 1.59 o -12 2 3 3.13 3.88 1.12 o -11 2 3 2.92 2.83 1.01 o -10 2 3 19.56 17.99 1.11 o -9 2 3 5.40 6.72 0.78 o -8 2 3 62.20 60.75 2.06 o -7 2 3 48.96 51.09 1.33 o -6 2 3 0.41 0.89 0.32 o -5 2 3 54.84 50.19 0.85 o -4 2 3 482.99 490.05 3.44 o -3 2 3 177.63 168.54 2.01 o -2 2 3 253.09 274.88 2.65 o -1 2 3 100.50 113.70 1.49 o 0 2 3 137.39 139.47 1.50 o 1 2 3 90.58 96.75 1.57 o 2 2 3 49.00 45.35 0.98 o 3 2 3 144.21 155.45 1.76 o 4 2 3 24.82 27.19 0.77 o 5 2 3 11.72 12.07 0.64 o 6 2 3 46.50 47.82 1.37 o 7 2 3 7.54 7.09 0.84 o 8 2 3 16.72 17.06 1.48 o 9 2 3 7.82 8.36 0.97 o 10 2 3 9.13 9.85 1.21 o 11 2 3 0.69 3.39 1.92 o -12 3 3 1.48 1.24 1.33 o -11 3 3 0.12 -1.13 1.13 o -10 3 3 2.74 3.35 0.94 o -9 3 3 9.66 10.58 1.00 o -8 3 3 20.78 21.83 1.55 o -7 3 3 6.99 6.89 0.69 o -6 3 3 28.49 26.82 1.02 o -5 3 3 17.86 19.29 1.41 o -4 3 3 1.18 3.20 0.65 o -3 3 3 50.95 51.70 1.31 o -2 3 3 37.80 40.04 1.17 o -1 3 3 52.67 53.86 1.24 o 0 3 3 20.33 23.31 1.31 o 1 3 3 65.95 68.73 1.12 o 2 3 3 11.73 12.40 0.61 o 3 3 3 15.47 15.58 0.74 o 4 3 3 11.22 12.50 0.72 o 5 3 3 56.06 51.46 1.24 o 6 3 3 8.84 8.73 0.67 o 7 3 3 15.07 13.45 1.09 o 8 3 3 9.26 11.49 1.10 o 9 3 3 7.92 9.13 1.30 o 10 3 3 2.49 3.91 1.45 o -10 4 3 2.35 1.41 1.10 o -9 4 3 1.86 2.14 1.11 o -8 4 3 0.06 -0.95 0.95 o -7 4 3 4.57 6.58 1.21 o -6 4 3 4.07 3.35 0.67 o -5 4 3 0.99 1.68 0.72 o -4 4 3 24.53 22.94 1.22 o -3 4 3 3.13 5.72 1.21 o -2 4 3 10.83 11.74 1.00 o -1 4 3 36.07 35.11 1.31 o 0 4 3 8.22 9.40 1.00 o 1 4 3 15.51 16.49 1.03 o 2 4 3 7.61 8.91 0.91 o 3 4 3 24.79 24.27 0.92 o 4 4 3 0.36 0.18 0.61 o 5 4 3 8.98 6.62 0.70 o 6 4 3 2.37 2.17 0.74 o 7 4 3 9.70 10.68 1.22 o 8 4 3 1.57 0.84 1.12 o -8 5 3 1.13 0.45 1.05 o -7 5 3 1.34 1.85 1.15 o -6 5 3 0.53 0.45 1.11 o -5 5 3 3.27 3.28 0.89 o -4 5 3 5.16 5.61 1.51 o -3 5 3 4.64 5.98 1.33 o -2 5 3 8.55 9.04 0.99 o -1 5 3 18.89 19.80 1.97 o 0 5 3 18.80 21.19 1.58 o 1 5 3 22.93 23.66 1.66 o 2 5 3 0.78 0.56 0.86 o 3 5 3 12.86 10.24 1.46 o 4 5 3 11.74 12.29 1.33 o 5 5 3 14.62 13.94 2.20 o 6 5 3 6.71 7.54 3.07 o -3 6 3 0.01 -0.58 1.07 o -2 6 3 2.36 2.11 1.22 o -1 6 3 5.19 9.10 1.58 o 0 6 3 0.22 0.55 1.39 o 1 6 3 12.38 13.30 2.10 o -14 0 4 6.62 8.07 2.21 o -12 0 4 53.42 54.55 3.40 o -10 0 4 45.21 47.87 2.54 o -8 0 4 46.65 44.72 2.40 o -6 0 4 315.88 325.17 3.71 o -4 0 4 489.73 528.53 6.61 o -2 0 4 512.43 488.44 3.98 o 0 0 4 11.17 12.12 0.39 o 2 0 4 694.25 710.13 5.95 o 4 0 4 14.32 15.28 0.71 o 6 0 4 166.68 154.42 8.31 o 8 0 4 18.52 17.96 1.17 o 10 0 4 1.79 2.97 1.25 o -13 1 4 5.13 3.98 1.27 o -12 1 4 22.08 23.27 1.74 o -11 1 4 14.15 12.64 1.36 o -10 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