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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_mod1013079904 _publ_author_name 'Yamamoto, Akiji' _publ_section_title ;Modulated structure of CuAu II (One-dimensional modulation) ; _journal_name_full 'Acta Crystallographica Section B' _journal_volume 38 _journal_year 1982 _journal_page_first 1446 _journal_page_last 1451 _journal_paper_doi https://doi.org/10.1107/S0567740882006128 _publ_contact_author_name 'Yamamoto, Akiji' _publ_contact_author_email ? _chemical_formula_sum 'Au0.5 Cu0.5' _exptl_crystal_type_of_structure mod _cell_length_a 3.956(3) _cell_length_b 3.972(2) _cell_length_c 3.976(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume ? _cell_formula_units_Z ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.1 0 _space_group_crystal_system orthorhombic _space_group_ssg_name_IT Fmmm(1\b0)000 _space_group_ssg_name_WJJ L:Fmmm:(1-11) loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,-x4 3 -x1,x2,-x3,-2x1+x4 4 x1,-x2,-x3,2x1-x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,x4 7 x1,-x2,x3,2x1-x4 8 -x1,x2,x3,-2x1+x4 9 x1+1/2,x2+1/2,x3,x4 10 -x1+1/2,-x2+1/2,x3,-x4 11 -x1+1/2,x2+1/2,-x3,-2x1+x4 12 x1+1/2,-x2+1/2,-x3,2x1-x4 13 -x1+1/2,-x2+1/2,-x3,-x4 14 x1+1/2,x2+1/2,-x3,x4 15 x1+1/2,-x2+1/2,x3,2x1-x4 16 -x1+1/2,x2+1/2,x3,-2x1+x4 17 x1+1/2,x2,x3+1/2,x4 18 -x1+1/2,-x2,x3+1/2,-x4 19 -x1+1/2,x2,-x3+1/2,-2x1+x4 20 x1+1/2,-x2,-x3+1/2,2x1-x4 21 -x1+1/2,-x2,-x3+1/2,-x4 22 x1+1/2,x2,-x3+1/2,x4 23 x1+1/2,-x2,x3+1/2,2x1-x4 24 -x1+1/2,x2,x3+1/2,-2x1+x4 25 x1,x2+1/2,x3+1/2,x4 26 -x1,-x2+1/2,x3+1/2,-x4 27 -x1,x2+1/2,-x3+1/2,-2x1+x4 28 x1,-x2+1/2,-x3+1/2,2x1-x4 29 -x1,-x2+1/2,-x3+1/2,-x4 30 x1,x2+1/2,-x3+1/2,x4 31 x1,-x2+1/2,x3+1/2,2x1-x4 32 -x1,x2+1/2,x3+1/2,-2x1+x4 _diffrn_ambient_temperature ? _diffrn_source x-ray _diffrn_reflns_satellite_order_max 5 _refine_ls_wR_factor_all ? _reflns_number_gt ? _refine_ls_R_factor_gt 0.096 _refine_ls_wR_factor_gt ? loop_ _atom_site_label _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Cu 0.5 8 0.25 0.25 0 0.062(6) Uiso Au 0.5 8 0.25 0.25 0 0.062(6) Uiso loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0 0.1 0 2 0 0.2 0 3 0 0.3 0 4 0 0.4 0 5 0 0.5 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Cuy1 Cu y 1 Cuy2 Cu y 2 Cuy3 Cu y 3 Cuy4 Cu y 4 Cuy5 Cu y 5 Auy1 Au y 1 Auy2 Au y 2 Auy3 Au y 3 Auy4 Au y 4 Auy5 Au y 5 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Cuy1 -0.0088(14) 0 Cuy2 0.0011(17) 0 Cuy3 0.0040(16) 0 Cuy4 0.0027(15) 0 Cuy5 0.0006(12) 0 Auy1 -0.0088(14) 0 Auy2 0.0011(17) 0 Auy3 0.0040(16) 0 Auy4 0.0027(15) 0 Auy5 0.0006(12) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Cuo1 Cu 1 Cuo2 Cu 2 Cuo3 Cu 3 Cuo4 Cu 4 Cuo5 Cu 5 Auo1 Au 1 Auo2 Au 2 Auo3 Au 3 Auo4 Au 4 Auo5 Au 5 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Cuo1 0 0.62(2) Cuo2 0 -0.03(1) Cuo3 0 -0.23(2) Cuo4 0 0.00(1) Cuo5 0 0.09(1) Auo1 0 -0.62(2) Auo2 0 0.03(1) Auo3 0 0.23(2) Auo4 0 -0.00(1) Auo5 0 -0.09(1) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id CuU1 Cu Uiso 1 CuU2 Cu Uiso 2 CuU3 Cu Uiso 3 CuU4 Cu Uiso 4 CuU5 Cu Uiso 5 AuU1 Au Uiso 1 AuU2 Au Uiso 2 AuU3 Au Uiso 3 AuU4 Au Uiso 4 AuU5 Au Uiso 5 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos CuU1 0 0.052(11) CuU2 0 0.033(9) CuU3 0 0.023(9) CuU4 0 0.003(8) CuU5 0 -0.007(5) AuU1 0 0.052(11) AuU2 0 0.033(9) AuU3 0 0.023(9) AuU4 0 0.003(8) AuU5 0 -0.007(5)