#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:01:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181213 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/92/2229250.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_2229250_Fobs loop_ _publ_author_name 'Menati, Saeid' 'Kakanejadi, Ali' 'Taeb, Abbas' 'Bruno, Giuseppe' 'Amiri Rudbari, Hadi' _publ_section_title ; Methyl 2-{2-[(E)-(2-hydroxy-3-methoxybenzylidene)amino]ethylamino}cyclopentene-1-carbodithioate ; _journal_coeditor_code SU2251 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o535 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.038 _cell_angle_beta 93.349 _cell_angle_gamma 100.296 _cell_length_a 7.7933 _cell_length_b 10.3486 _cell_length_c 11.9532 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7314 _cod_data_source_file su2251Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P -1 R = 0.04' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.92 _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_ _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 0 108.59 124.73 1.11 o 3 0 0 1014.58 1038.54 5.77 o 4 0 0 93.20 113.28 0.79 o 5 0 0 22.56 29.23 0.30 o 6 0 0 4.26 3.27 0.16 o 7 0 0 2.40 1.86 0.17 o 8 0 0 0.50 0.15 0.17 o 9 0 0 4.17 2.95 0.26 o 10 0 0 2.42 2.02 0.28 o -10 1 0 0.03 -0.18 0.22 o -9 1 0 22.31 21.48 0.74 o -8 1 0 0.16 0.02 0.17 o -7 1 0 13.53 15.55 0.45 o -6 1 0 93.17 93.69 0.85 o -5 1 0 88.77 122.29 0.86 o -4 1 0 37.46 46.05 0.38 o -3 1 0 332.78 313.68 1.99 o -2 1 0 520.18 572.08 3.52 o -1 1 0 1635.42 1618.43 16.76 o 1 1 0 638.78 650.22 4.18 o 2 1 0 4871.56 4934.23 27.41 o 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