#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/25/2202550.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_2202550_Fobs loop_ _publ_author_name 'Thamotharan, S.' 'Parthasarathi, V.' 'Kavali, Jyoti R.' 'Badami, Bharati' 'Schenk, Kurt J.' _publ_section_title ; 4-Amino-2-(p-chlorophenyl)-5-methyl-3,4-dihydro-2H-1,2,4-triazol-3-one ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o964 _journal_page_last o966 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 117.089 _cell_angle_beta 90.786 _cell_angle_gamma 91.887 _cell_length_a 4.0135 _cell_length_b 11.6912 _cell_length_c 11.9858 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7616 _[local]_cod_data_source_file cv6198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XYZN file = SHELXL INS file, from DIRDIF output for ALLE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 25.09 _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' loop_ 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2.03 2.41 0.77 o 0 9 1 0.11 -0.19 0.19 o 1 9 1 190.07 220.72 1.10 o 2 9 1 0.48 0.79 0.14 o 3 9 1 4.97 5.21 0.21 o -3 10 1 0.22 0.26 0.18 o -2 10 1 8.38 7.99 0.19 o -1 10 1 0.29 0.09 0.17 o 0 10 1 44.99 43.26 0.56 o 1 10 1 99.04 100.63 0.56 o 2 10 1 7.27 7.69 0.46 o 3 10 1 0.40 0.16 0.30 o -3 11 1 20.64 16.30 0.28 o -2 11 1 12.82 13.79 0.20 o -1 11 1 31.67 28.62 0.25 o 0 11 1 1.87 2.26 0.16 o 1 11 1 7.11 6.72 0.26 o 2 11 1 1.48 1.25 0.26 o -2 12 1 2.82 2.10 0.16 o -1 12 1 0.57 0.50 0.18 o 0 12 1 2.05 1.75 0.17 o 1 12 1 0.48 0.31 0.16 o -1 13 1 24.04 20.60 0.25 o 0 13 1 3.80 3.80 0.19 o -1 -14 2 8.08 6.73 0.26 o 0 -14 2 35.15 35.75 0.31 o 1 -14 2 1.13 0.39 0.15 o -2 -13 2 8.33 7.14 0.74 o -1 -13 2 2.63 2.82 0.38 o 0 -13 2 2.17 1.94 0.19 o 1 -13 2 0.85 0.95 0.20 o 2 -13 2 4.10 6.42 0.17 o -2 -12 2 0.78 0.37 0.19 o -1 -12 2 32.33 36.08 0.36 o 0 -12 2 23.35 25.59 0.60 o 1 -12 2 21.86 21.51 0.50 o 2 -12 2 86.37 98.77 1.97 o 3 -12 2 22.98 21.61 0.23 o -3 -11 2 5.40 4.72 0.19 o -2 -11 2 8.29 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26.93 26.27 0.52 o 0 -12 3 8.48 7.92 0.19 o 1 -12 3 3.10 3.60 0.26 o 2 -12 3 3.22 3.05 0.19 o 3 -12 3 1.94 3.34 0.18 o -3 -11 3 6.55 6.24 0.71 o -2 -11 3 9.48 9.77 0.47 o -1 -11 3 0.41 0.87 0.18 o 0 -11 3 152.12 157.70 4.71 o 1 -11 3 13.47 16.75 0.20 o 2 -11 3 41.12 41.95 0.24 o 3 -11 3 68.68 75.64 0.29 o -3 -10 3 1.44 1.30 0.20 o -2 -10 3 13.76 14.32 0.24 o -1 -10 3 59.72 62.20 1.37 o 0 -10 3 64.45 62.83 1.26 o 1 -10 3 72.31 66.93 1.00 o 2 -10 3 4.22 4.42 0.36 o 3 -10 3 3.14 2.86 0.22 o 4 -10 3 0.38 0.45 0.23 o -4 -9 3 0.23 -0.05 0.20 o -3 -9 3 32.12 34.27 0.69 o -2 -9 3 0.66 0.97 0.24 o -1 -9 3 140.91 140.02 2.25 o 0 -9 3 122.74 127.41 1.79 o 1 -9 3 23.55 19.48 0.25 o 2 -9 3 58.92 57.30 0.27 o 3 -9 3 65.26 68.46 0.74 o 4 -9 3 2.09 1.93 0.28 o -4 -8 3 2.64 1.73 0.21 o -3 -8 3 9.08 8.95 0.29 o -2 -8 3 0.14 0.39 0.30 o -1 -8 3 80.70 78.70 0.66 o 0 -8 3 78.61 78.46 1.02 o 1 -8 3 181.78 181.56 3.69 o 2 -8 3 30.71 30.29 0.28 o 3 -8 3 29.11 29.58 0.29 o 4 -8 3 2.46 2.85 0.36 o -4 -7 3 0.04 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