#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:41:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181081 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/61/2216182.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_2216182_Fobs loop_ _publ_author_name 'Santos, Ana C.' 'Marques, Ana T.' 'Ramos Silva, Manuela' 'Matos Beja, Ana' 'Sobral, Abilio J. F.N.' _publ_section_title ; 1-(4-Acetylphenyl)-2,5-dimethyl-1H-pyrrole ; _journal_coeditor_code ZL2069 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4233 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.043 _cell_angle_gamma 90.000 _cell_length_a 10.94760 _cell_length_b 7.4005 _cell_length_c 14.8518 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7472 _cod_data_source_file zl2069Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' acs79 P21/c R = 0.05 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.87 _shelx_f_squared_multiplier 0.010 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc 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194.51 139.47 o 0.42288 10 1 0 3171.78 3171.78 563.19 o 0.46872 11 1 0 2829.94 2829.94 531.97 o 0.51467 12 1 0 299.27 299.27 173.00 o 0.56068 13 1 0 98.45 98.45 99.22 o 0.60675 14 1 0 484.52 484.52 220.12 o 0.65286 15 1 0 0.37 0.37 6.10 o 0.69902 0 2 0 21752.58 21752.58 1474.88 o 0.13513 1 2 0 203008.95 203008.95 4505.65 o 0.14286 2 2 0 175998.84 175998.84 4195.22 o 0.16390 3 2 0 14.60 14.60 38.21 o 0.19396 4 2 0 3672.27 3672.27 605.99 o 0.22952 5 2 0 44601.62 44601.62 2111.91 o 0.26841 6 2 0 96253.17 96253.17 3102.47 o 0.30937 7 2 0 3801.00 3801.00 616.52 o 0.35168 8 2 0 540.19 540.19 232.42 o 0.39490 9 2 0 10943.00 10943.00 1046.09 o 0.43877 10 2 0 3131.20 3131.20 559.57 o 0.48311 11 2 0 964.17 964.17 310.51 o 0.52780 12 2 0 179.69 179.69 134.05 o 0.57276 13 2 0 132.32 132.32 115.03 o 0.61793 14 2 0 3.94 3.94 19.85 o 0.66327 15 2 0 105.58 105.58 102.75 o 0.70874 1 3 0 25022.69 25022.69 1581.86 o 0.20793 2 3 0 5351.41 5351.41 731.53 o 0.22291 3 3 0 12.45 12.45 35.29 o 0.24586 4 3 0 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