Gold Network Structures in Rhombohedral and Monoclinic Sr2Au6(Au,T)3 (T = Zn, Ga). A Transition via Relaxation
Trinath Mishra; Qisheng Lin; John D. Corbett; Inorganic Chemistry 52 (2013) 13623–13630; doi:10.1021/ic402145k

data_4336885
_publ_section_title
;
 Gold Network Structures in Rhombohedral and Monoclinic Sr2Au6(Au,T)3 (T =
 Zn, Ga). A Transition via Relaxation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13623
_journal_page_last               13630
_journal_paper_doi               10.1021/ic402145k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Au6.49 Sr2 Zn2.51'
_chemical_formula_weight         1616.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                   8.4506(4)
_cell_length_b                   8.4506(4)
_cell_length_c                   21.889(3)
_cell_measurement_reflns_used    6216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      3.35
_cell_volume                     1353.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'bruker Apex2 CCD'
_diffrn_measurement_method       w/
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6216
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    123.145
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    11.901
_exptl_crystal_description       'well shaped'
_exptl_crystal_F_000             3983
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.552
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.558
_refine_ls_extinction_coef       0.000218(16)
_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   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0169P)^2^+56.8931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                377
_reflns_number_total             443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402145k_si_003_3.cif
_cod_data_source_block           crystal_3_Sr2Au6.49Zn2.51
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4336885