Photoinduced isomerization-driven structural transformation between decanuclear and octadecanuclear gold(i) sulfido clusters.
Yao, Liao-Yuan; Yam, Vivian Wing-Wah; Journal of the American Chemical Society 137 (2015) 3506–3509; doi:10.1021/jacs.5b01676

data_4123496
_publ_section_title
;
 Photoinduced isomerization-driven structural transformation between
 decanuclear and octadecanuclear gold(i) sulfido clusters.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3506
_journal_page_last               3509
_journal_paper_doi               10.1021/jacs.5b01676
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C156 H132 Au18 P12 S8, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C158 H136 Au18 Cl4 F12 P14 S8'
_chemical_formula_weight         6639.93
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9628(7)
_cell_length_b                   32.7442(5)
_cell_length_c                   20.4118(4)
_cell_measurement_temperature    173(2)
_cell_volume                     20724.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40097
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         69.00
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    25.931
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12080
_refine_diff_density_max         5.045
_refine_diff_density_min         -7.113
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         19103
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0830
_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^)+(0.1739P)^2^+200.1142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                15357
_reflns_number_total             19103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01676_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4123496.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4123496