Ca14Au46Sn5: a "Colored" Gd14Ag51-Type Structure Containing Columns of Well-Differentiated hexagonal Gold Stars
Qisheng Lin; John D. Corbett; Inorganic Chemistry 50 (2011) 1808–1815; doi:10.1021/ic102243c

data_4324525
_publ_section_title
;
 Ca14Au46Sn5: a "Colored" Gd14Ag51-Type Structure Containing Columns of
 Well-Differentiated hexagonal Gold Stars
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1808
_journal_page_last               1815
_journal_paper_doi               10.1021/ic102243c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Au45.11 Ca14 Sn5.89'
_chemical_formula_weight         10145.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_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            1
_cell_length_a                   12.8789(12)
_cell_length_b                   12.8789(12)
_cell_length_c                   9.3815(9)
_cell_measurement_reflns_used    1176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.83
_cell_volume                     1347.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'smart ccd apex ii'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11872
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    126.192
_exptl_absorpt_correction_T_max  0.060
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    12.501
_exptl_crystal_description       IRREGULAR
_exptl_crystal_F_000             4138
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.022
_refine_diff_density_max         5.206
_refine_diff_density_min         -4.727
_refine_diff_density_rms         0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0352P)^2^+150.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1038
_reflns_number_total             1176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102243c_si_002_3.cif
_cod_data_source_block           crystal_3
_cod_database_code               4324525