Unexpected Structural Preference for Aggregates with Metallophilic Ag- - -Au Contacts in (Trimethylphosphine)silver(I) and -gold(I) Phenylethynyl Complexes. An Experimental and Theoretical Study
Schuster, Oliver; Monkowius, Uwe; Schmidbaur, Hubert; Ray, R. Shyama; Krüger, Sven; Rösch, Notker; Organometallics 25 (2006) 1004–; doi:10.1021/om050985z

data_4074899
_publ_section_title
;
 Unexpected Structural Preference for Aggregates with Metallophilic
 Ag-&#x00A0;-&#x00A0;-Au Contacts in (Trimethylphosphine)silver(I) and
 -gold(I) Phenylethynyl Complexes. An Experimental and Theoretical Study
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1004
_journal_paper_doi               10.1021/om050985z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C54 H48 Ag3 Au3 P2'
_chemical_formula_weight         1673.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 123.9803(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.0696(4)
_cell_length_b                   9.9668(2)
_cell_length_c                   18.6939(3)
_cell_measurement_reflns_used    59586
_cell_measurement_temperature    143(2)
_cell_volume                     5109.28(15)
_computing_cell_refinement       DENZO
_computing_data_collection       XPRESS
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'NONIUS DIP 2020'
_diffrn_measurement_method       phi-rotation
_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  0.075
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59586
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    9.806
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Platon Delabs
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.205
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.080(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0470P)^2^+31.3640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                8423
_reflns_number_total             8852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050985zsi20051116_045242.cif
_cod_data_source_block           40c2cos
_cod_original_cell_volume        5109.27(15)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4074899