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_7115672
_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 H74 Cl2 Cu2 O4 P2 S8 Sn6, C24 H44 O4 S6 Sn4'
_chemical_formula_sum            'C84 H118 Cl2 Cu2 O8 P2 S14 Sn10'
_chemical_formula_weight         3151.44
_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                91.029(6)
_cell_angle_beta                 102.416(6)
_cell_angle_gamma                101.294(6)
_cell_formula_units_Z            1
_cell_length_a                   12.4911(10)
_cell_length_b                   15.0900(13)
_cell_length_c                   15.4207(11)
_cell_measurement_reflns_used    11313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.35
_cell_volume                     2778.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.1877
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  0.8110
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.781
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.698
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4688
_reflns_number_total             9740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05666c2.cif
_cod_data_source_block           Compound2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115672