Thermodynamic-Driven Self-Assembly: Heterochiral Self-Sorting and Structural Reconfiguration in Gold(I)-Sulfido Cluster System.
Yao, Liao-Yuan; Lee, Terence Kwok-Ming; Yam, Vivian Wing-Wah; Journal of the American Chemical Society 138 (2016) 7260–7263; doi:10.1021/jacs.6b03844

data_4130472
_publ_section_title
;
 Thermodynamic-Driven Self-Assembly: Heterochiral Self-Sorting and
 Structural Reconfiguration in Gold(I)-Sulfido Cluster System.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7260
_journal_page_last               7263
_journal_paper_doi               10.1021/jacs.6b03844
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C176 H128 Au10 P8 S4, C H2 Cl2, 2(Cl)'
_chemical_formula_sum            'C177 H130 Au10 Cl4 P8 S4'
_chemical_formula_weight         4744.28
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.694(3)
_cell_length_b                   21.993(4)
_cell_length_c                   24.942(5)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.22
_cell_volume                     9097(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-NT (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-NT (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35679
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    8.250
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4468
_refine_diff_density_max         8.955
_refine_diff_density_min         -5.123
_refine_diff_density_rms         0.445
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.192(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         35679
_refine_ls_number_restraints     1222
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+1037.9167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                31875
_reflns_number_total             35679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b03844_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4130472