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_4074898
_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            'C22 H22 Ag Au P2'
_chemical_formula_weight         653.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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            4
_cell_length_a                   6.4292(2)
_cell_length_b                   18.6655(4)
_cell_length_c                   19.2969(5)
_cell_measurement_reflns_used    56468
_cell_measurement_temperature    143(2)
_cell_volume                     2315.71(11)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.054
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56468
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    7.315
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.620
_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            colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0000P)^2^+36.4130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                1959
_reflns_number_total             2161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050985zsi20051116_045157.cif
_cod_data_source_block           38pbcm
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               4074898