Largest Molecular Clusters in the Supertetrahedral Tn Series
Tao Wu; Le Wang; Xianhui Bu; Victoria Chau; Pingyun Feng; Journal of the American Chemical Society 132 (2010) 10823–10831; doi:10.1021/ja102688p

data_4102794
_publ_section_title
;
 Largest Molecular Clusters in the Supertetrahedral Tn Series
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10823
_journal_page_last               10831
_journal_paper_doi               10.1021/ja102688p
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '(C6 H14 N +)8n,n(Ga14 Se33 Zn4 Sn2 8-)'
_chemical_formula_sum            'C48 H112 Ga14 N8 Se33 Sn2 Zn4'
_chemical_formula_weight         4882.24
_chemical_name_systematic
; 
catena-(octakis(2-Methylpiperidinium) 
tritriaconta-selenido-tetradeca-gallium-tetra-zinc-di-tin) 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1584(12)
_cell_length_b                   24.1584(12)
_cell_length_c                   41.931(4)
_cell_measurement_temperature    150(2)
_cell_volume                     24472(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46728
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    14.012
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             14662
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       0.0000194(17)
_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   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+959.9697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                1868
_reflns_number_total             2855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102688p_si_002_2.cif
_cod_data_source_block           OCF-5-ZnGaSnSe-2-MPR
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'C48 H112 N8 Ga14 Se33 Sn2 Zn4'
_cod_database_code               4102794