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_7115671
_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, 4(C H2 Cl2)'
_chemical_formula_sum            'C64 H82 Cl10 Cu2 O4 P2 S8 Sn6'
_chemical_formula_weight         2427.44
_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                115.138(3)
_cell_angle_beta                 101.519(4)
_cell_angle_gamma                101.370(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6985(5)
_cell_length_b                   13.1259(5)
_cell_length_c                   15.4384(8)
_cell_measurement_reflns_used    25944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.54
_cell_volume                     2164.23(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  IPDS2T
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19199
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.763
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                7723
_reflns_number_total             9141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05666c2.cif
_cod_data_source_block           Compound1
_cod_original_cell_volume        2164.22(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115671