#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201747.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_2201747_Fobs loop_ _publ_author_name 'Resende, Jackson Ant\^onio Lamounier Camargos' 'Santos Jr, Sauli' 'Ellena, Javier' 'Guilardi, Silvana' _publ_section_title ; 2-Cyano-N-(2-hydroxyphenyl)acetamide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o723 _journal_page_last o725 _journal_volume 59 _journal_year 2003 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.135 _cell_angle_gamma 90.000 _cell_length_a 5.6672 _cell_length_b 18.0609 _cell_length_c 8.1949 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ac60364sup2.hkl _[local]_cod_data_source_block 4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2ohfenil in C c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 65.41 _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, z+1/2' 'x+1/2, y+1/2, 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 -1 1 -9 74.99 100.46 5.97 o 1 1 -9 14.98 15.98 1.71 o 3 1 -9 75.29 78.81 9.43 o 0 2 -9 33.47 41.92 3.39 o 2 2 -9 1.17 2.71 0.98 o -1 3 -9 101.17 121.17 9.04 o 1 3 -9 10.36 9.60 1.71 o 3 3 -9 64.32 67.28 4.64 o 0 4 -9 17.27 15.08 4.10 o 2 4 -9 8.83 9.11 2.03 o -1 5 -9 64.92 62.31 6.03 o 1 5 -9 38.91 40.10 6.88 o 3 5 -9 40.34 38.01 4.85 o 0 6 -9 57.95 58.06 5.04 o 2 6 -9 105.70 70.41 15.73 o 1 7 -9 18.90 20.27 4.83 o -2 0 -8 244.04 293.20 28.20 o 0 0 -8 86.23 97.24 8.22 o 2 0 -8 15.00 16.89 1.93 o 4 0 -8 0.46 -0.72 3.38 o -1 1 -8 69.76 78.59 6.89 o 1 1 -8 19.79 22.71 1.81 o 3 1 -8 15.72 18.93 2.30 o -2 2 -8 88.62 92.05 10.02 o 0 2 -8 88.65 92.16 4.19 o 2 2 -8 4.72 5.47 1.27 o 4 2 -8 19.85 17.43 1.96 o -1 3 -8 91.67 109.66 9.31 o 1 3 -8 90.95 107.62 4.93 o 3 3 -8 100.55 119.19 6.72 o -2 4 -8 8.60 5.13 1.85 o 0 4 -8 3.54 3.19 1.69 o 2 4 -8 298.38 368.51 34.92 o 4 4 -8 2.51 0.42 1.61 o -1 5 -8 154.90 170.80 30.67 o 1 5 -8 68.07 74.45 6.53 o 3 5 -8 32.51 39.34 3.60 o -2 6 -8 12.81 7.99 2.43 o 0 6 -8 42.21 40.57 5.31 o 2 6 -8 81.86 103.74 9.67 o 4 6 -8 12.72 12.15 2.56 o -1 7 -8 137.83 128.42 30.40 o 1 7 -8 43.30 48.78 6.52 o 3 7 -8 7.26 7.97 1.89 o -2 8 -8 1.02 1.21 2.54 o 0 8 -8 28.36 23.84 5.67 o 2 8 -8 21.65 20.99 6.76 o -1 9 -8 53.39 57.49 6.52 o 1 9 -8 22.93 16.65 4.58 o 3 9 -8 11.60 11.47 2.84 o 0 10 -8 12.68 9.26 4.94 o 2 10 -8 4.70 5.79 3.14 o 1 11 -8 4.31 4.34 2.41 o -3 1 -7 45.51 51.49 4.16 o -1 1 -7 41.73 38.22 2.89 o 1 1 -7 146.06 168.67 6.32 o 3 1 -7 87.34 88.67 4.51 o 5 1 -7 2.93 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13 -6 27.46 17.54 3.24 o -2 14 -6 36.85 33.96 17.38 o 0 14 -6 9.32 9.43 3.77 o 2 14 -6 24.72 21.49 5.27 o -1 15 -6 12.24 8.50 2.41 o 1 15 -6 39.39 23.36 4.34 o 3 15 -6 1.25 2.17 2.41 o 0 16 -6 70.57 69.62 35.53 o 2 16 -6 1.25 2.34 3.15 o -5 1 -5 34.46 43.48 4.46 o -3 1 -5 953.68 1010.92 44.68 o -1 1 -5 37.36 34.22 2.19 o 1 1 -5 300.83 306.63 14.17 o 3 1 -5 381.35 381.83 23.69 o 5 1 -5 14.45 14.85 1.14 o -4 2 -5 57.06 67.23 5.28 o -2 2 -5 80.81 84.05 3.48 o 0 2 -5 982.23 969.32 50.68 o 2 2 -5 219.78 190.41 15.16 o 4 2 -5 96.97 93.28 7.24 o 6 2 -5 236.70 200.76 30.56 o -5 3 -5 49.88 51.06 5.04 o -3 3 -5 225.75 234.73 11.28 o -1 3 -5 46.08 43.85 3.14 o 1 3 -5 103.76 110.58 6.79 o 3 3 -5 201.46 217.46 12.95 o 5 3 -5 35.14 39.80 4.20 o -4 4 -5 18.62 20.41 3.35 o -2 4 -5 90.20 81.17 14.41 o 0 4 -5 119.20 121.09 6.79 o 2 4 -5 165.26 151.33 11.73 o 4 4 -5 12.98 10.73 1.61 o 6 4 -5 15.54 12.76 3.98 o -3 5 -5 11.72 7.70 1.79 o -1 5 -5 58.83 47.78 5.08 o 1 5 -5 143.90 81.38 71.43 o 3 5 -5 26.87 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