Fine-Tuning the Luminescence and HOMO-LUMO Energy Levels in Tetranuclear Gold(I) Fluorinated Amidinate Complexes
Hanan E. Abdou; Ahmed A. Mohamed; José M. López-de-Luzuriaga; Miguel Monge; John P. Fackler; Inorganic Chemistry 51 (2012) 2010–2015; doi:10.1021/ic2010634

data_4328290
_publ_section_title
;
 Fine-Tuning the Luminescence and HOMO-LUMO Energy Levels in Tetranuclear
 Gold(I) Fluorinated Amidinate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2010
_journal_page_last               2015
_journal_paper_doi               10.1021/ic2010634
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C52 H12 Au4 F32 N8'
_chemical_formula_sum            'C52 H12 Au4 F32 N8'
_chemical_formula_weight         2144.58
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   21.85(3)
_cell_length_b                   21.85(3)
_cell_length_c                   11.41(3)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.55
_cell_volume                     5447(18)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SMART (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31630
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.898
_exptl_absorpt_correction_T_max  0.195
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                2577
_reflns_number_total             3672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010634_si_001.cif
_cod_data_source_block           F4
_cod_original_cell_volume        5445(17)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4328290