rhombohedrally Distorted γ-Au5-xZn8+y Phases in the Au-Zn System
Srinivasa Thimmaiah; Gordon J. Miller; Inorganic Chemistry 52 (2013) 1328–1337; doi:10.1021/ic301933a

data_4333657
_publ_section_title
;
 rhombohedrally Distorted \g-Au5-xZn8+y Phases in the Au-Zn System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1328
_journal_page_last               1337
_journal_paper_doi               10.1021/ic301933a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Au4.27Zn8.26
_chemical_formula_sum            'Au4.27 Zn8.26'
_chemical_formula_weight         1380.67
_chemical_name_common            Au4.27Zn8.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           160
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.1029(6)
_cell_length_b                   13.1029(6)
_cell_length_c                   8.0410(4)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      3.08
_cell_volume                     1195.57(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond V3.2i'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3535
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    102.477
_exptl_absorpt_correction_T_max  0.0107
_exptl_absorpt_correction_T_min  0.0012
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'numerical absorption correction using SADABS'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    11.506
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3510
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.049
_refine_diff_density_min         -3.134
_refine_diff_density_rms         0.550
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         720
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0213P)^2^+193.3614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                547
_reflns_number_total             720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301933a_si_002_1.cif
_cod_data_source_block           Au4.27Zn8.26
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4333657