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_4119698
_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            'C150 H128 Ag4 Au8 B6 Cl4 F24 N14 P8'
_chemical_formula_weight         5044.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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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                 113.624(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4701(8)
_cell_length_b                   26.2361(11)
_cell_length_c                   20.4873(8)
_cell_measurement_temperature    100(2)
_cell_volume                     8110.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43126
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    7.900
_exptl_absorpt_correction_T_max  0.5366
_exptl_absorpt_correction_T_min  0.4266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       block
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.350
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         18826
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+91.1255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                13220
_reflns_number_total             18826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402352c_si_002_1.cif
_cod_data_source_block           p
_cod_original_cell_volume        8110.9(6)
_cod_database_code               4119698