#------------------------------------------------------------------------------ #$Date: 2016-07-07 11:09:50 +0300 (Thu, 07 Jul 2016) $ #$Revision: 184280 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014239.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # 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_9014239 loop_ _publ_author_name 'Rigamonti, R.' _publ_section_title ; Struttura dei cupriferrocianuri.- Nota I. Ferrocianuro di rame e ferrocianuri di rame e potassio _cod_database_code 1010360 ; _journal_name_full 'Gazzetta Chimica Italiana' _journal_page_first 137 _journal_page_last 146 _journal_volume 67 _journal_year 1937 _chemical_formula_sum 'C6 Cu1.5 Fe K N6' _space_group_IT_number 216 _symmetry_space_group_name_Hall 'F -4 2 3' _symmetry_space_group_name_H-M 'F -4 3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.97 _cell_length_b 9.97 _cell_length_c 9.97 _cell_volume 991.027 _database_code_amcsd 0017286 _exptl_crystal_density_diffrn 2.321 _cod_duplicate_entry 1010360 _cod_original_formula_sum 'K Cu1.5 Fe C6 N6' _cod_database_code 9014239 _amcsd_formula_title 'Cu3 Fe2 K2 N12' loop_ _space_group_symop_operation_xyz x,y,z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z -z,x,-y -z,1/2+x,1/2-y 1/2-z,x,1/2-y 1/2-z,1/2+x,-y -y,z,-x -y,1/2+z,1/2-x 1/2-y,z,1/2-x 1/2-y,1/2+z,-x -x,y,-z -x,1/2+y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2+y,-z x,-z,-y x,1/2-z,1/2-y 1/2+x,-z,1/2-y 1/2+x,1/2-z,-y z,-y,-x z,1/2-y,1/2-x 1/2+z,-y,1/2-x 1/2+z,1/2-y,-x y,-x,-z y,1/2-x,1/2-z 1/2+y,-x,1/2-z 1/2+y,1/2-x,-z x,z,y x,1/2+z,1/2+y 1/2+x,z,1/2+y 1/2+x,1/2+z,y z,y,x z,1/2+y,1/2+x 1/2+z,y,1/2+x 1/2+z,1/2+y,x y,x,z y,1/2+x,1/2+z 1/2+y,x,1/2+z 1/2+y,1/2+x,z -z,-x,y -z,1/2-x,1/2+y 1/2-z,-x,1/2+y 1/2-z,1/2-x,y -y,-z,x -y,1/2-z,1/2+x 1/2-y,-z,1/2+x 1/2-y,1/2-z,x -x,-y,z -x,1/2-y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2-y,z z,-x,-y z,1/2-x,1/2-y 1/2+z,-x,1/2-y 1/2+z,1/2-x,-y y,-z,-x y,1/2-z,1/2-x 1/2+y,-z,1/2-x 1/2+y,1/2-z,-x x,-y,-z x,1/2-y,1/2-z 1/2+x,-y,1/2-z 1/2+x,1/2-y,-z -x,z,-y -x,1/2+z,1/2-y 1/2-x,z,1/2-y 1/2-x,1/2+z,-y -z,y,-x -z,1/2+y,1/2-x 1/2-z,y,1/2-x 1/2-z,1/2+y,-x -y,x,-z -y,1/2+x,1/2-z 1/2-y,x,1/2-z 1/2-y,1/2+x,-z -x,-z,y -x,1/2-z,1/2+y 1/2-x,-z,1/2+y 1/2-x,1/2-z,y -z,-y,x -z,1/2-y,1/2+x 1/2-z,-y,1/2+x 1/2-z,1/2-y,x -y,-x,z -y,1/2-x,1/2+z 1/2-y,-x,1/2+z 1/2-y,1/2-x,z z,x,y z,1/2+x,1/2+y 1/2+z,x,1/2+y 1/2+z,1/2+x,y y,z,x y,1/2+z,1/2+x 1/2+y,z,1/2+x 1/2+y,1/2+z,x loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K1 0.25000 0.25000 0.25000 0.50000 K2 0.75000 0.75000 0.75000 0.50000 Cu1 0.50000 0.50000 0.50000 1.00000 Cu2 0.25000 0.25000 0.25000 0.25000 Cu3 0.75000 0.75000 0.75000 0.25000 Fe1 0.00000 0.00000 0.00000 1.00000 C1 0.19000 0.00000 0.00000 1.00000 N1 0.31000 0.00000 0.00000 1.00000