Y3MnAu5: Three Distinctived-Metal Functions in an Intergrown Cluster Phase
Saroj L. Samal; Abhishek Pandey; David C. Johnston; John D. Corbett; Journal of the American Chemical Society 135 (2013) 910–917; doi:10.1021/ja3110208

data_4119195
_publ_section_title
;
 Y3MnAu5: Three Distinctived-Metal Functions in an Intergrown Cluster
 Phase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              910
_journal_page_last               917
_journal_paper_doi               10.1021/ja3110208
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Au5 Mn Y3'
_chemical_formula_weight         1306.488
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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                   8.4899(6)
_cell_length_b                   8.4899(6)
_cell_length_c                   18.144(2)
_cell_measurement_reflns_used    604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.99
_cell_volume                     1132.58(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 2.99
_diffrn_measured_fraction_theta_max 2.99
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3226
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    121.008
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    11.493
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3222
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.590
_refine_diff_density_min         -3.132
_refine_diff_density_rms         0.802
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0511P)^2^+287.2684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                545
_reflns_number_total             604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3110208_si_002.cif
_cod_data_source_block           s941rrx
_cod_original_cell_volume        1132.5(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4119195