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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_mod1023435393 _journal_name_full 'Acta Crystallographica B' _journal_volume 40 _journal_year 1984 _journal_page_first 373 _journal_page_last 376 _journal_paper_doi https://doi.org/10.1107/S0108768184002330 loop_ _publ_author_name _publ_author_address 'Watanabe, Y.' ;The Research Institute for Iron, Steel and Other Metals Tohoku University Sendai 980 Japan ; 'Iwasaki, H.' ;The Research Institute for Iron, Steel and Other Metals Tohoku University Sendai 980 Japan ; _publ_section_title ;Lattice Modulation in the D1~a~-Type Structure of Au~4~Cr ; _exptl_crystal_type_of_structure mod _chemical_formula_sum 'Au6.336 Cr0.416' _cell_length_a 6.398(4) _cell_length_b 6.398(4) _cell_length_c 4.046(3) _cell_angle_gamma 90 _cell_angle_beta 90 _cell_angle_alpha 90 _cell_volume 165.6(3) _cell_formula_units_Z 10 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 1.0 1.0 0.0 2 -1.0 1.0 0.0 _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'I 4/m' _space_group_IT_number 87 _space_group_ssg_name ? _diffrn_source x-ray loop_ _diffrn_reflns_class_code _diffrn_reflns_class_description _diffrn_reflns_class_number Cls0 'Main reflections' 388 Cls1 'Superstructure' 910 loop_ _reflns_class_code _reflns_class_number_gt _reflns_class_R_factor_gt Cls1 159 0.084 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 Au 0.792 8 0.2 0.4 0.0 0.010(4) Uiso Cr 0.208 2 0.0 0.0 0.0 0.01(2) Uiso _refine_special_details ;I M P O R T A N T N O T E The original description of the structure has been translated to the tetragonal unit cell trough the transformation matrix: / 3/2 1/2 0 \ (a,b,c)~t~= (a,b,c)~c~ | -1/2 3/2 0 | \ 0 0 1 / / x \ / 3/5 -1/5 0 \ / x \ | y | = | 1/5 3/5 0 | | y | \ z / ~t~ \ 0 0 1 / \ z / ~c~ The displacements are in fractional coordinates ; 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 1.0 1.0 0.0 2 -1.0 1.0 0.0 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 Aux1 Au x 1 Auy1 Au y 1 Aux2 Au x 2 Auy2 Au y 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Aux1 -0.0015 0 Auy1 -0.0004 0 Aux2 0.0004 0 Auy2 -0.0015 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Cro1 Cr 1 Cro2 Cr 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Cro1 0 0.396 Cro2 0 0.396