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_4333658
_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         Au4.84Zn7.85
_chemical_formula_sum            'Au4.84 Zn7.85'
_chemical_formula_weight         1465.71
_chemical_name_common            Au4.84Zn7.85
_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                   13.1366(6)
_cell_length_b                   13.1366(6)
_cell_length_c                   8.1030(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      3.09
_cell_volume                     1211.00(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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3525
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    110.239
_exptl_absorpt_correction_T_max  0.18861
_exptl_absorpt_correction_T_min  0.10545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'numerical absorption correction using SADABS'
_exptl_crystal_colour            shilver
_exptl_crystal_density_diffrn    12.059
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3705
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.677
_refine_diff_density_min         -4.454
_refine_diff_density_rms         0.754
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(8)
_refine_ls_extinction_coef       0.000025(11)
_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   1.228
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         718
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0010P)^2^+842.9880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                659
_reflns_number_total             718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301933a_si_002_2.cif
_cod_data_source_block           Au4.84Zn7.85
_cod_original_cell_volume        1210.99(10)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4333658