#------------------------------------------------------------------------------ #$Date: 2015-10-09 13:10:07 +0300 (Fri, 09 Oct 2015) $ #$Revision: 161577 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/25/7222502.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_7222502 loop_ _publ_author_name 'Liu, X' 'Wankeu, M.A.' 'Dronskowski, R.' 'Lueken, H.' _publ_section_title ; A Novel Method for Synthesizing Crystalline Copper Carbodiimide, CuNCN. Structure Determination by X-Ray Rietveld Refinement ; _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) ; _journal_page_first 593 _journal_page_last 596 _journal_volume 60 _journal_year 2005 _chemical_formula_sum 'C Cu N2' _chemical_name_systematic 'Cu C N2' _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 2.99205 _cell_length_b 6.17821 _cell_length_c 9.40031 _cell_volume 173.770 _citation_journal_id_ASTM ZNBSEN _cod_data_source_file Liu_ZNBSEN_2005_1986.cif _cod_data_source_block C1Cu1N2 _cod_original_cell_volume 173.7695 _cod_chemical_formula_sum_orig 'C1 Cu1 N2' _cod_database_code 7222502 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z+1/2 x,-y,-z -x,y,-z+1/2 -x,-y,-z x,y,-z-1/2 -x,y,z x,-y,z-1/2 x+1/2,y+1/2,z -x+1/2,-y+1/2,z+1/2 x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,y+1/2,-z-1/2 -x+1/2,y+1/2,z x+1/2,-y+1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N1 N-3 0 0.3826 0.3815 1 0.0 C1 C+4 0 0.3889 0.25 1 0.0 Cu1 Cu+2 0 0 0 1 0.0