Unique [core+two] structure and optical property of a dodeca-ligated undecagold cluster: critical contribution of the exo gold atoms to the electronic structure
Yukatsu Shichibu; Yutaro Kamei; Katsuaki Konishi; Chem.Commun. 48 (2012) 7559–; doi:10.1039/c2cc30251a

data_7108030
_publ_section_title
;
 Unique [core+two] structure and optical property of a dodeca-ligated
 undecagold cluster: critical contribution of the exo gold atoms to the
 electronic structure
;
_journal_name_full               Chem.Commun.
_journal_page_first              7559
_journal_paper_doi               10.1039/c2cc30251a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C166 H174 Au11 F18 O5 P12 Sb3'
_chemical_formula_weight         5494.57
_chemical_name_systematic
;
?
;
_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                 102.908(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.066(2)
_cell_length_b                   27.709(4)
_cell_length_c                   38.450(5)
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.17
_cell_volume                     18761(4)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            49426
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    9.155
_exptl_absorpt_correction_T_max  0.3605
_exptl_absorpt_correction_T_min  0.2173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10296
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.510
_refine_diff_density_min         -4.562
_refine_diff_density_rms         0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         19177
_refine_ls_number_restraints     1311
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0766P)^2^+373.7140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                13077
_reflns_number_total             19177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30251a.txt
_cod_data_source_block           exp348
_cod_original_cell_volume        18762(4)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7108030