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_4123547
_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         'C104 H88 Au10 P8 S4, 2(Cl)'
_chemical_formula_sum            'C104 H88 Au10 Cl2 P8 S4'
_chemical_formula_weight         3754.31
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   17.973(4)
_cell_length_b                   32.859(7)
_cell_length_c                   18.607(4)
_cell_measurement_temperature    100(2)
_cell_volume                     10989(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_wavelength     0.74990
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9316
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    15.473
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6880
_platon_squeeze_details
;
;
_refine_diff_density_max         4.471
_refine_diff_density_min         -2.854
_refine_diff_density_rms         0.302
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.075(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1095P)^2^+43.1747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                9235
_reflns_number_total             9316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01676_si_002.cif
_cod_data_source_block           1
_cod_database_code               4123547