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_7115673
_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_sum            'C84 H118 Ag2 Cl2 O8 P2 S14 Sn10'
_chemical_formula_weight         3240.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.365(3)
_cell_angle_beta                 102.845(2)
_cell_angle_gamma                100.328(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5280(4)
_cell_length_b                   15.2617(5)
_cell_length_c                   15.4195(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2821.60(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       /w
_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  0.1340
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.890
_exptl_absorpt_correction_T_max  0.4285
_exptl_absorpt_correction_T_min  0.4186
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_size_rad          0.20
_refine_diff_density_max         2.065
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                10828
_reflns_number_total             11905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05666c2.cif
_cod_data_source_block           Compound3
_cod_database_code               7115673
_exptl_absorpt_correction_t_ave  0.4243