A Bronze Matryoshka: The Discrete Intermetalloid Cluster [Sn@Cu12@Sn20]^12-^ in the Ternary Phases A~12~Cu~12~Sn~21~ (A = Na, K)
Saskia Stegmaier; Thomas F. Fässler; Journal of the American Chemical Society 133 (2011) 19758–19768; doi:10.1021/ja205934p

data_4107188
_publ_contact_author_address
;Department Chemie
Technische Universit\"at M\"unchen
Lichtenbergstr. 4
85747 Garching
Germany
;
_publ_contact_author_email       thomas.faessler@lrz.tu-muenchen.de
_publ_contact_author_fax         '+49 89 28913186'
_publ_contact_author_name        'Prof. Dr. Thomas F. F\"assler'
_publ_contact_author_phone       '+49 89 28913134'
_publ_section_title
;
 A Bronze Matryoshka: The Discrete Intermetalloid Cluster
 [Sn@Cu12@Sn20]^12-^ in the Ternary Phases A~12~Cu~12~Sn~21~ (A = Na, K)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19758
_journal_page_last               19768
_journal_paper_doi               10.1021/ja205934p
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'Cu4 Na4 Sn7'
_chemical_formula_weight         1176.95
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      224
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif-file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   16.6253(3)
_cell_length_b                   16.6253(3)
_cell_length_c                   16.6253(3)
_cell_measurement_reflns_used    102593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.7
_cell_volume                     4595.24(14)
_computing_cell_refinement       'STOE X-AREA (STOE, 2004)'
_computing_data_collection       'STOE X-AREA (STOE, 2004)'
_computing_data_reduction        'STOE X-AREA, STOE X-RED (STOE, 2004)'
_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  'STOE IPDS 2T imaging plate diffractomter'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34966
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         3.68
_diffrn_source                   'rotating anode'
_diffrn_source_type              'BRUKER NONIUS FR591'
_exptl_absorpt_coefficient_mu    16.701
_exptl_absorpt_correction_T_max  0.1872
_exptl_absorpt_correction_T_min  0.0768
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'STOE X-RED (crystal shape optimized with STOE X-SHAPE)'
_exptl_crystal_colour            'lustrous black/silver'
_exptl_crystal_density_diffrn    5.104
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.643
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.643
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0053P)^2^+89.1539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                943
_reflns_number_total             945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205934p_si_003.cif
_cod_data_source_block           Na12Cu12Sn21
_cod_depositor_comments
;

2024-02-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Cu12 Na12 Sn21'
_cod_original_formula_weight         3530.85
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P n -3 m'
_cod_database_code               4107188