#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/21/2212194.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_2212194_Fobs loop_ _publ_author_name 'Castillejo Merch\'an, Alejandro' 'Stoeckli-Evans, Helen' _publ_section_title ; 1-(1H-Imidazol-1-yl)ethanone ; _journal_coeditor_code HB2256 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o638 _journal_page_last o639 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.361 _cell_angle_gamma 90.000 _cell_length_a 7.5263 _cell_length_b 7.5835 _cell_length_c 9.0853 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7286 _[local]_cod_data_source_file hb2256IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ALEJ0402 IPDS2 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 48.07 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2310.85 2259.78 6.22 o 4 0 0 76.24 76.91 3.06 o 6 0 0 13.11 16.09 1.37 o 8 0 0 26.07 28.29 0.90 o 10 0 0 6.25 5.44 0.79 o 1 1 0 10.27 9.79 0.68 o 2 1 0 2051.29 2094.33 5.40 o 3 1 0 156.39 147.67 4.67 o 4 1 0 0.70 1.27 0.40 o 5 1 0 135.35 146.29 4.95 o 6 1 0 3.68 2.94 0.35 o 7 1 0 51.73 55.03 2.35 o 8 1 0 24.51 27.45 0.96 o 9 1 0 3.50 3.80 0.49 o 10 1 0 23.01 21.68 0.66 o 0 2 0 15.92 14.81 0.79 o 1 2 0 187.84 201.30 2.28 o 2 2 0 86.00 87.21 1.26 o 3 2 0 216.30 219.84 4.80 o 4 2 0 26.09 27.56 0.76 o 5 2 0 0.86 1.87 0.32 o 6 2 0 80.34 85.09 3.28 o 7 2 0 35.34 39.04 1.25 o 8 2 0 50.40 51.62 1.90 o 9 2 0 100.44 100.80 3.07 o 1 3 0 21.84 17.41 0.50 o 2 3 0 214.20 216.80 2.96 o 3 3 0 21.89 25.83 0.58 o 4 3 0 496.56 551.84 11.67 o 5 3 0 0.00 -0.10 0.32 o 6 3 0 3.43 3.40 0.37 o 7 3 0 76.77 73.56 3.11 o 8 3 0 7.58 7.02 0.48 o 9 3 0 15.91 14.44 0.45 o 0 4 0 238.25 223.36 7.09 o 1 4 0 710.44 747.71 9.90 o 2 4 0 492.43 536.44 6.85 o 3 4 0 41.86 47.53 0.98 o 4 4 0 110.74 120.43 3.30 o 5 4 0 18.41 17.13 0.71 o 6 4 0 11.24 12.64 0.44 o 7 4 0 44.89 46.15 1.81 o 8 4 0 3.26 4.08 0.40 o 9 4 0 2.99 2.10 0.50 o 1 5 0 55.50 53.97 0.79 o 2 5 0 107.32 102.77 0.92 o 3 5 0 7.07 5.32 0.40 o 4 5 0 0.46 1.38 0.42 o 5 5 0 5.58 6.64 0.41 o 6 5 0 92.78 93.73 2.15 o 7 5 0 37.82 37.40 1.24 o 8 5 0 26.84 24.14 1.05 o 0 6 0 80.45 84.83 2.72 o 1 6 0 1.39 0.97 0.37 o 2 6 0 424.87 413.70 5.77 o 3 6 0 6.43 5.19 0.42 o 4 6 0 27.25 26.45 1.04 o 5 6 0 0.08 -0.04 0.38 o 6 6 0 0.17 0.34 0.55 o 7 6 0 20.70 20.22 0.65 o 8 6 0 13.83 12.73 0.51 o 1 7 0 2.61 2.73 0.37 o 2 7 0 223.56 230.86 3.40 o 3 7 0 51.92 47.39 1.32 o 4 7 0 2.46 2.74 0.47 o 5 7 0 19.56 17.76 0.71 o 6 7 0 0.40 0.18 0.45 o 7 7 0 0.79 0.46 0.46 o 0 8 0 101.56 95.76 6.77 o 1 8 0 6.86 7.58 0.43 o 2 8 0 0.42 0.19 0.45 o 3 8 0 2.05 1.92 0.43 o 4 8 0 15.34 14.82 0.47 o 5 8 0 59.44 57.03 1.48 o 6 8 0 2.05 2.76 0.49 o 1 9 0 0.34 0.14 0.44 o 2 9 0 4.92 6.97 0.71 o 3 9 0 0.01 0.34 0.49 o 4 9 0 22.59 20.90 0.72 o 5 9 0 12.36 12.79 0.49 o 0 10 0 0.01 0.20 0.76 o 1 10 0 78.45 80.70 0.70 o 2 10 0 10.38 11.16 0.51 o -9 0 1 10.53 10.39 0.62 o -7 0 1 255.99 284.26 10.84 o -5 0 1 9.78 9.84 0.59 o -3 0 1 69.40 64.94 3.62 o -1 0 1 1.42 7.41 1.11 o 1 0 1 17.18 12.95 0.95 o 3 0 1 133.37 123.09 2.19 o 5 0 1 685.57 706.08 32.44 o 7 0 1 4.88 5.54 0.75 o 9 0 1 87.61 88.40 3.51 o -10 1 1 15.85 15.35 0.69 o -9 1 1 0.00 0.26 0.39 o -8 1 1 4.18 4.51 0.37 o -7 1 1 17.70 18.64 0.72 o -6 1 1 30.22 28.54 0.98 o -5 1 1 9.13 9.93 0.43 o -4 1 1 66.33 63.82 1.70 o -3 1 1 137.61 137.49 3.64 o -1 1 1 9.23 5.45 0.61 o 1 1 1 143.81 143.88 6.63 o 2 1 1 335.19 298.86 10.29 o 3 1 1 0.17 -0.25 0.49 o 4 1 1 168.82 168.16 5.75 o 5 1 1 57.14 60.24 2.14 o 6 1 1 10.33 10.12 0.38 o 7 1 1 1.05 1.41 0.35 o 8 1 1 53.12 52.23 1.92 o 9 1 1 40.93 42.40 1.39 o -10 2 1 6.59 6.32 0.58 o -9 2 1 5.84 4.88 0.44 o -8 2 1 6.09 7.20 0.40 o -7 2 1 31.87 32.81 1.20 o -6 2 1 207.24 211.59 7.30 o -5 2 1 18.51 20.54 0.82 o -4 2 1 78.06 67.69 1.71 o -3 2 1 10.60 12.42 0.42 o -2 2 1 643.01 681.73 9.27 o -1 2 1 0.20 0.33 0.36 o 0 2 1 1147.33 1153.85 34.80 o 1 2 1 78.41 71.58 2.04 o 2 2 1 700.17 727.34 21.51 o 3 2 1 28.78 28.76 0.90 o 4 2 1 329.21 322.02 10.11 o 5 2 1 92.41 96.28 3.23 o 6 2 1 2.35 2.72 0.38 o 7 2 1 4.86 5.10 0.38 o 8 2 1 13.96 14.59 0.57 o 9 2 1 0.07 0.93 0.44 o -9 3 1 14.89 14.98 0.88 o -8 3 1 2.40 2.34 0.46 o -7 3 1 46.87 49.60 1.43 o -6 3 1 0.42 0.60 0.37 o -5 3 1 0.38 0.62 0.42 o -4 3 1 205.68 206.49 5.04 o -3 3 1 18.25 21.46 0.44 o -2 3 1 30.99 29.70 0.50 o -1 3 1 1441.64 1395.15 18.81 o 0 3 1 161.35 166.95 3.54 o 1 3 1 5.64 9.03 0.51 o 2 3 1 539.37 537.61 8.91 o 3 3 1 5.07 5.05 0.37 o 4 3 1 0.79 0.70 0.32 o 5 3 1 154.90 152.24 4.85 o 6 3 1 3.66 3.32 0.35 o 7 3 1 10.17 10.29 0.39 o 8 3 1 1.54 2.03 0.41 o 9 3 1 51.50 53.53 1.97 o -9 4 1 89.66 87.82 2.69 o -8 4 1 101.12 96.23 3.86 o -7 4 1 8.48 9.15 0.43 o -6 4 1 35.40 33.98 1.20 o -5 4 1 73.73 77.87 1.99 o -4 4 1 0.27 0.14 0.39 o -3 4 1 167.92 168.75 3.78 o -2 4 1 102.45 94.68 1.36 o -1 4 1 6.61 6.37 0.38 o 0 4 1 151.11 144.82 2.62 o 1 4 1 274.63 269.96 4.14 o 2 4 1 3.05 3.62 0.40 o 3 4 1 156.27 161.36 2.67 o 4 4 1 127.79 117.71 2.45 o 5 4 1 5.74 6.40 0.44 o 6 4 1 184.86 179.27 5.81 o 7 4 1 226.14 233.63 7.07 o 8 4 1 10.08 9.18 0.47 o 9 4 1 7.63 6.96 0.49 o -8 5 1 9.52 9.90 0.48 o -7 5 1 53.65 49.90 1.90 o -6 5 1 0.01 -0.48 0.48 o -5 5 1 11.35 11.41 0.40 o -4 5 1 361.29 383.80 7.10 o -3 5 1 7.31 5.65 0.38 o -2 5 1 3.86 7.17 0.40 o -1 5 1 0.70 0.64 0.34 o 0 5 1 60.78 78.91 1.29 o 1 5 1 30.03 25.71 0.44 o 2 5 1 523.01 537.42 7.77 o 3 5 1 26.20 25.13 0.50 o 4 5 1 6.30 6.42 0.37 o 5 5 1 109.43 102.05 2.77 o 6 5 1 42.13 45.22 1.68 o 7 5 1 13.81 12.61 0.81 o 8 5 1 13.75 13.84 0.42 o -8 6 1 6.85 6.62 0.54 o -7 6 1 36.11 33.10 1.65 o -6 6 1 8.07 6.99 0.46 o -5 6 1 305.73 297.61 6.78 o -4 6 1 82.06 84.79 1.92 o -3 6 1 69.15 62.26 1.50 o -2 6 1 160.45 151.71 4.92 o -1 6 1 0.22 0.08 0.36 o 0 6 1 296.33 276.81 6.58 o 1 6 1 138.15 116.37 1.64 o 2 6 1 52.53 46.45 1.00 o 3 6 1 441.52 419.47 7.68 o 4 6 1 19.56 19.09 0.46 o 5 6 1 41.85 40.46 0.54 o 6 6 1 9.14 8.58 0.47 o 7 6 1 50.92 49.61 1.79 o 8 6 1 4.98 5.12 0.56 o -7 7 1 24.02 22.59 0.98 o -6 7 1 2.32 2.54 0.43 o -5 7 1 39.37 37.29 1.32 o -4 7 1 13.06 12.06 0.43 o -3 7 1 69.72 71.05 1.40 o -2 7 1 84.77 74.68 1.58 o -1 7 1 117.76 115.80 3.76 o 0 7 1 88.03 71.55 1.43 o 1 7 1 57.30 62.52 0.91 o 2 7 1 6.71 4.94 0.36 o 3 7 1 101.14 88.79 2.08 o 4 7 1 1.61 1.50 0.49 o 5 7 1 24.30 23.74 1.04 o 6 7 1 30.96 32.03 0.85 o 7 7 1 3.17 3.43 0.46 o -6 8 1 4.16 4.38 0.50 o -5 8 1 8.46 8.35 0.74 o -4 8 1 11.57 12.97 0.49 o -3 8 1 27.69 26.78 0.66 o -2 8 1 51.03 51.63 1.70 o -1 8 1 0.83 0.82 0.53 o 0 8 1 91.63 90.25 2.11 o 1 8 1 41.27 38.08 1.30 o 2 8 1 4.68 6.22 0.42 o 3 8 1 9.84 11.47 0.83 o 4 8 1 10.93 12.87 0.75 o 5 8 1 15.75 18.44 0.57 o 6 8 1 7.38 7.27 0.51 o -5 9 1 2.39 2.14 0.52 o -4 9 1 3.92 3.92 0.49 o -3 9 1 15.01 15.88 0.49 o -2 9 1 43.88 46.13 1.35 o -1 9 1 0.74 1.78 0.56 o 0 9 1 27.75 30.08 0.66 o 1 9 1 21.41 23.53 0.48 o 2 9 1 4.93 5.48 0.49 o 3 9 1 7.47 8.04 0.42 o 4 9 1 13.58 14.56 0.70 o -2 10 1 8.57 9.23 0.55 o -1 10 1 0.22 0.42 0.49 o 0 10 1 12.32 12.90 0.54 o 1 10 1 3.39 3.76 0.60 o 2 10 1 35.59 37.16 1.06 o -10 0 2 11.89 11.40 0.72 o -8 0 2 6.21 6.97 0.57 o -6 0 2 28.80 31.36 1.04 o -4 0 2 1223.61 1372.02 47.80 o 0 0 2 876.24 693.22 8.53 o 2 0 2 19.74 12.27 0.65 o 4 0 2 18.73 18.94 0.77 o 6 0 2 31.58 30.81 1.74 o 8 0 2 19.70 21.60 0.77 o -10 1 2 7.85 7.74 0.53 o -9 1 2 28.85 29.93 1.03 o -8 1 2 0.10 0.62 0.44 o -7 1 2 20.40 21.90 0.83 o -6 1 2 5.69 7.27 0.32 o -5 1 2 23.60 21.70 0.50 o -4 1 2 650.00 701.17 20.95 o -3 1 2 36.30 38.80 1.02 o -2 1 2 158.97 165.91 4.33 o -1 1 2 1.49 0.97 0.55 o 0 1 2 2046.99 1788.66 67.78 o 1 1 2 284.97 281.40 14.73 o 2 1 2 0.53 1.16 0.47 o 3 1 2 495.11 496.83 18.26 o 4 1 2 21.66 18.91 0.67 o 5 1 2 49.71 57.53 1.64 o 6 1 2 73.21 80.30 2.33 o 7 1 2 8.67 8.40 0.47 o 8 1 2 49.93 51.41 1.72 o 9 1 2 84.03 86.62 2.34 o -10 2 2 17.66 16.89 1.05 o -9 2 2 15.39 14.75 0.52 o -8 2 2 25.66 27.26 0.92 o -7 2 2 1.73 2.17 0.36 o -6 2 2 1.70 2.18 0.32 o -5 2 2 72.95 78.78 1.87 o -4 2 2 7.99 8.25 0.35 o -3 2 2 1.33 2.00 0.43 o -2 2 2 22.75 22.44 0.52 o -1 2 2 206.83 221.25 5.16 o 0 2 2 140.77 147.13 5.03 o 1 2 2 338.92 328.36 10.86 o 2 2 2 99.45 94.12 3.90 o 3 2 2 35.29 35.22 1.05 o 4 2 2 174.33 178.54 7.08 o 5 2 2 68.48 74.15 2.14 o 6 2 2 118.22 118.36 3.90 o 7 2 2 296.75 302.70 12.13 o 8 2 2 63.97 61.72 1.80 o 9 2 2 26.74 25.65 0.56 o -9 3 2 27.21 25.01 0.94 o -8 3 2 1.21 1.48 0.46 o -7 3 2 0.14 -0.25 0.43 o -6 3 2 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49.57 1.00 o -3 5 2 15.83 16.48 0.38 o -2 5 2 6.54 6.92 0.39 o -1 5 2 68.78 69.60 1.88 o 0 5 2 120.23 112.19 2.47 o 1 5 2 12.00 9.17 0.83 o 2 5 2 8.53 8.69 0.36 o 3 5 2 23.54 26.48 0.41 o 4 5 2 143.78 143.29 2.56 o 5 5 2 115.01 112.80 2.73 o 6 5 2 30.81 29.42 1.08 o 7 5 2 120.44 119.25 3.72 o 8 5 2 0.98 1.19 0.46 o -8 6 2 0.05 -0.34 0.49 o -7 6 2 0.60 0.58 0.61 o -6 6 2 29.13 29.61 0.73 o -5 6 2 1.68 2.16 0.49 o -4 6 2 197.61 194.90 4.72 o -3 6 2 0.34 0.27 0.35 o -2 6 2 68.59 68.77 1.86 o -1 6 2 0.12 0.44 0.33 o 0 6 2 513.66 503.35 7.45 o 1 6 2 11.82 9.25 0.41 o 2 6 2 16.06 16.97 0.72 o 3 6 2 3.39 4.37 0.38 o 4 6 2 7.14 8.68 0.39 o 5 6 2 40.05 38.03 0.87 o 6 6 2 23.43 24.61 1.09 o 7 6 2 4.94 5.18 0.64 o -7 7 2 17.41 17.01 0.87 o -6 7 2 0.51 0.72 0.42 o -5 7 2 25.84 25.05 0.73 o -4 7 2 155.07 161.47 4.12 o -3 7 2 0.33 0.60 0.40 o -2 7 2 25.69 26.92 1.16 o -1 7 2 2.50 3.34 0.37 o 0 7 2 177.85 181.50 3.76 o 1 7 2 75.24 66.29 0.98 o 2 7 2 12.66 10.91 0.45 o 3 7 2 11.76 10.14 0.39 o 4 7 2 1.29 1.97 0.46 o 5 7 2 1.77 2.33 0.45 o 6 7 2 7.04 8.06 0.48 o 7 7 2 5.84 6.02 0.68 o -6 8 2 10.37 9.97 0.48 o -5 8 2 0.18 0.28 0.43 o -4 8 2 4.84 4.61 0.42 o -3 8 2 5.36 6.06 0.41 o -2 8 2 78.20 76.40 2.02 o -1 8 2 8.03 9.11 0.39 o 0 8 2 1.44 1.71 0.42 o 1 8 2 16.65 14.61 0.61 o 2 8 2 12.78 13.04 0.42 o 3 8 2 70.74 68.54 1.58 o 4 8 2 6.58 8.59 0.45 o 5 8 2 31.19 32.15 1.08 o -5 9 2 0.00 0.13 0.55 o -4 9 2 2.59 3.29 0.49 o -3 9 2 0.36 1.24 0.46 o -2 9 2 0.36 0.20 0.48 o -1 9 2 0.12 1.08 0.58 o 0 9 2 9.19 10.20 0.46 o 1 9 2 0.16 0.54 0.40 o 2 9 2 21.73 21.48 0.80 o 3 9 2 19.07 19.27 0.47 o 4 9 2 0.30 0.36 0.50 o -2 10 2 0.00 -0.21 0.60 o -1 10 2 80.17 82.50 1.06 o 0 10 2 9.82 10.89 0.52 o 1 10 2 32.92 34.51 0.94 o -9 0 3 78.86 88.74 6.00 o -7 0 3 3.20 4.16 0.55 o -5 0 3 61.81 65.86 2.34 o -3 0 3 2.29 2.05 0.61 o -1 0 3 2.81 3.74 0.83 o 1 0 3 522.54 483.98 1.76 o 3 0 3 1151.02 1131.51 2.94 o 5 0 3 0.28 0.14 0.50 o 7 0 3 222.36 224.59 8.24 o 9 0 3 23.27 24.62 0.70 o -10 1 3 1.08 1.31 0.59 o -9 1 3 4.84 6.88 0.84 o -8 1 3 0.78 1.47 0.55 o -7 1 3 7.80 6.82 0.35 o -6 1 3 2.83 2.51 0.35 o -5 1 3 39.22 39.78 1.38 o -4 1 3 1537.62 1767.03 29.05 o -3 1 3 3.67 4.10 0.47 o -2 1 3 738.20 808.28 23.52 o -1 1 3 149.12 145.66 6.23 o 0 1 3 201.45 183.59 10.53 o 1 1 3 7.45 4.64 0.52 o 2 1 3 321.88 344.08 12.40 o 3 1 3 97.48 101.43 3.62 o 4 1 3 11.32 13.71 0.69 o 5 1 3 19.06 13.77 0.88 o 6 1 3 132.69 132.15 4.17 o 7 1 3 55.84 58.52 1.98 o 8 1 3 14.02 11.54 0.57 o 9 1 3 11.19 10.81 0.47 o -10 2 3 7.46 7.28 0.62 o -9 2 3 8.59 8.28 0.62 o -8 2 3 89.37 91.38 3.77 o -7 2 3 7.77 8.47 0.49 o -6 2 3 0.02 0.07 0.33 o -5 2 3 0.28 0.96 0.33 o -4 2 3 107.09 117.66 3.82 o -3 2 3 0.46 0.84 0.42 o -2 2 3 581.74 650.73 19.87 o -1 2 3 85.29 89.45 2.90 o 0 2 3 1153.82 1190.23 51.11 o 1 2 3 10.52 9.55 0.53 o 2 2 3 256.07 259.51 12.26 o 3 2 3 154.56 159.32 5.93 o 4 2 3 4.51 4.96 0.46 o 5 2 3 1.08 2.38 0.42 o 6 2 3 25.52 26.97 0.64 o 7 2 3 0.03 0.37 0.34 o 8 2 3 7.15 7.75 0.46 o 9 2 3 0.51 0.60 0.41 o -9 3 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