Site Preference and Ordering Induced by Au Substitution in the γ-Brass Related Complex Au-Cr-Zn Phases
Partha Pratim Jana; Ryan Henderson; Bernd Harbrecht; Sven Lidin; Inorganic Chemistry 52 (2013) 4812–4818; doi:10.1021/ic302244e

data_4334562
_publ_contact_author_address
;
CAS Chemical Centre
P O B 124
221 00 Lund
Sweden
;
_publ_contact_author_email       Partha.Jana@polymat.lth.se
_publ_contact_author_name        'Patha Pratim Jana'
_publ_section_title
;
 Site Preference and Ordering Induced by Au Substitution in the \g-Brass
 Related Complex Au-Cr-Zn Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4812
_journal_page_last               4818
_journal_paper_doi               10.1021/ic302244e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Au7.88 Cr4.29 Zn90.42'
_chemical_formula_weight         7685.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-09-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.413(2)
_cell_length_b                   18.413(2)
_cell_length_c                   18.413(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6242.7(12)
_computing_cell_refinement       IPDS-Software
_computing_data_collection       IPDS-Software
_computing_data_reduction        IPDS-Software/X-RED
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'direct methods/SHELXS-97'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  IPDS(Stoe&Cie.)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1786
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13656
_diffrn_reflns_theta_full        32.97
_diffrn_reflns_theta_max         32.97
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    53.089
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            'Silvery with metallic luster'
_exptl_crystal_density_diffrn    8.178
_exptl_crystal_F_000             13752
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.713
_refine_diff_density_min         -2.219
_refine_diff_density_rms         0.420
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       0.000039(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+568.9283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                1027
_reflns_number_total             1211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302244e_si_001_12.cif
_cod_data_source_block           XI
_cod_original_sg_symbol_Hall     'F -4;2;3'
_cod_database_code               4334562