Structurally Well-Defined Sigmoidal Gold Clusters: Probing the Correlation between Metal Atom Arrangement and Chiroptical Response.
He, Xin; Wang, Yuechao; Jiang, Hong; Zhao, Liang; Journal of the American Chemical Society 138 (2016) 5634–5643; doi:10.1021/jacs.6b01658

data_4130266
_publ_section_title
;
 Structurally Well-Defined Sigmoidal Gold Clusters: Probing the
 Correlation between Metal Atom Arrangement and Chiroptical Response.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5634
_journal_page_last               5643
_journal_paper_doi               10.1021/jacs.6b01658
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C114 H100 Au6 B2 F8 N2 P6'
_chemical_formula_weight         3039.20
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 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                   16.145(3)
_cell_length_b                   17.072(3)
_cell_length_c                   41.943(8)
_cell_measurement_reflns_used    30896
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      28.4959
_cell_measurement_theta_min      0.9710
_cell_volume                     11561(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.1500
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Saturn724+
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            48978
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    7.726
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1975
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.2100
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         2.521
_refine_diff_density_min         -1.892
_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   0.076(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         23568
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+54.7779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                19053
_reflns_number_total             23568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b01658_si_002.cif
_cod_data_source_block           Complex2
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4130266