Bronze, silver and gold: functionalized group 11 organotin sulfide clusters
Jens P. Eussner; Stefanie Dehnen; Chem.Commun. 50 (2014) 11385–; doi:10.1039/C4cc05666C

data_7115674
_publ_section_title
;
 Bronze, silver and gold: functionalized group 11 organotin sulfide
 clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              11385
_journal_paper_doi               10.1039/C4cc05666C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C60 H110 Ag10 N20 S20 Sn10, 3.5(C H2 Cl2)'
_chemical_formula_sum            'C63.5 H127 Ag10 Cl7 N20 S20 Sn10'
_chemical_formula_weight         4325.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            16
_cell_length_a                   30.8293(3)
_cell_length_b                   30.8293(3)
_cell_length_c                   54.2835(7)
_cell_measurement_reflns_used    145078
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.30
_cell_volume                     51593.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1191
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            135399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  0.3316
_exptl_absorpt_correction_T_min  0.3174
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Stoe XRED32 1.48 (2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             32912
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.771
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         25331
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                19628
_reflns_number_total             25331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05666c2.cif
_cod_data_source_block           Compound4
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C63.50 H127 Ag10 Cl7 N20 S20 Sn10'
_cod_database_code               7115674