Synthesis, photophysics, and electrochemistry of hexanuclear silver(I) chalcogenolate complexes. X-Ray crystal structures of [Ag6(µ-dppm)4(µ3-SC6H4Me-p)4](PF6)2 and [Ag6(µ-dppm)4(µ3-SeC6H4Cl-p)4](PF6)2
Wing-Wah Yam, Vivian; Chung-Chin Cheng, Eddie; Zhu, Nianyong; New Journal of Chemistry 26 (2002) 279–; doi:10.1039/b108759m

data_7050735
_publ_section_title
;
 Synthesis, photophysics, and electrochemistry of hexanuclear silver(I)
 chalcogenolate complexes. X-Ray crystal structures of
 [Ag6(&#x00B5;-dppm)4(&#x00B5;3-SC6H4Me-p)4](PF6)2 and
 [Ag6(&#x00B5;-dppm)4(&#x00B5;3-SeC6H4Cl-p)4](PF6)2
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              279
_journal_paper_doi               10.1039/b108759m
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C96 H80 Ag6 Cl4 F12 P10 Se4'
_chemical_formula_sum            'C124 H104 Ag6 Cl4 F12 P10 Se4'
_chemical_formula_weight         3236.63
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            2
_cell_length_a                   16.021(2)
_cell_length_b                   16.021(2)
_cell_length_c                   27.512(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7061.6(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8251
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.094
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.329
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                4059
_reflns_number_total             5010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108759m.txt
_cod_data_source_block           mar61
_cod_database_code               7050735