#------------------------------------------------------------------------------ #$Date: 2014-07-23 12:49:31 +0300 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/06/4000663.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000663 loop_ _publ_author_name 'Lebedev, O. I.' 'Millange, F.' 'Serre, C.' 'Van Tendeloo, G.' 'F\'erey, G.' _publ_section_title ; First direct imaging of giant pores of the Metal-Organic Framework MIL-101 ; _journal_name_full 'Chemistry of Materials' _journal_year 2005 _chemical_formula_sum 'C H Cr O' _space_group_IT_number 227 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_length_a 88.86899 _cell_length_b 88.86899 _cell_length_c 88.86899 _cell_volume 701860.313 _pd_proc_ls_prof_R_factor 8.3638 _pd_proc_ls_prof_wR_factor 11.4305 _refine_ls_R_I_factor 5.6408 _[local]_cod_cif_authors_sg_H-M 'F D -3 M' _[local]_cod_chemical_formula_sum_orig 'Cr C O H' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000663 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y+1/4,-z+1/4 -x+1/4,y,-z+1/4 -x+1/4,-y+1/4,z y,z,x -y+1/4,-z+1/4,x y,-z+1/4,-x+1/4 -y+1/4,z,-x+1/4 z,x,y -z+1/4,x,-y+1/4 -z+1/4,-x+1/4,y z,-x+1/4,-y+1/4 y,x,z -y+1/4,x,-z+1/4 y,-x+1/4,-z+1/4 -y+1/4,-x+1/4,z z,y,x -z+1/4,-y+1/4,x -z+1/4,y,-x+1/4 z,-y+1/4,-x+1/4 x,z,y x,-z+1/4,-y+1/4 -x+1/4,-z+1/4,y -x+1/4,z,-y+1/4 -x,-y,-z -x,y+3/4,z+3/4 x+3/4,-y,z+3/4 x+3/4,y+3/4,-z -y,-z,-x y+3/4,z+3/4,-x -y,z+3/4,x+3/4 y+3/4,-z,x+3/4 -z,-x,-y z+3/4,-x,y+3/4 z+3/4,x+3/4,-y -z,x+3/4,y+3/4 -y,-x,-z y+3/4,-x,z+3/4 -y,x+3/4,z+3/4 y+3/4,x+3/4,-z -z,-y,-x z+3/4,y+3/4,-x z+3/4,-y,x+3/4 -z,y+3/4,x+3/4 -x,-z,-y -x,z+3/4,y+3/4 x+3/4,z+3/4,-y x+3/4,-z,y+3/4 x+1/2,y+1/2,z x+1/2,-y+3/4,-z+1/4 -x+3/4,y+1/2,-z+1/4 -x+3/4,-y+3/4,z y+1/2,z+1/2,x -y+3/4,-z+3/4,x y+1/2,-z+3/4,-x+1/4 -y+3/4,z+1/2,-x+1/4 z+1/2,x+1/2,y -z+3/4,x+1/2,-y+1/4 -z+3/4,-x+3/4,y z+1/2,-x+3/4,-y+1/4 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