Geminal Tetraauration of Acetonitrile: Hemilabile-Phosphine-Stabilized Au8Ag4 Cluster Compounds
Xiao-Li Pei; Yang Yang; Zhen Lei; Quan-Ming Wang; Journal of the American Chemical Society 135 (2013) 6435–6437; doi:10.1021/ja402352c

data_4119699
_publ_section_title
;
 Geminal Tetraauration of Acetonitrile: Hemilabile-Phosphine-Stabilized
 Au8Ag4 Cluster Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6435
_journal_page_last               6437
_journal_paper_doi               10.1021/ja402352c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C156 H145 Ag4 Au8 B6 F24 N14 O4 P8'
_chemical_formula_weight         5055.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_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                 90.373(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7499(5)
_cell_length_b                   17.0792(4)
_cell_length_c                   31.1378(11)
_cell_measurement_temperature    173(2)
_cell_volume                     8375.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.784
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            32575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    7.591
_exptl_absorpt_correction_T_max  0.4628
_exptl_absorpt_correction_T_min  0.2860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       block
_exptl_crystal_F_000             4794
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.758
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         17702
_refine_ls_number_restraints     51
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_refine_ls_R_factor_all          0.1328
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+221.0661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                12154
_reflns_number_total             17702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402352c_si_002_2.cif
_cod_data_source_block           3
_cod_database_code               4119699