Unprecedented Luminescent Heteropolynuclear Aggregates with Gold Thiolates as Building Blocks
Olga Crespo; M. Concepción Gimeno; Antonio Laguna; Fernando J. Lahoz; Carmen Larraz; Inorganic Chemistry 50 (2011) 9533–9544; doi:10.1021/ic201245q

data_4326367
_publ_section_title
;
 Unprecedented Luminescent Heteropolynuclear Aggregates with Gold
 Thiolates as Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9533
_journal_page_last               9544
_journal_paper_doi               10.1021/ic201245q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C51 H35 Ag2 Au2 F16 N2 O6 P2 S4'
_chemical_formula_weight         1875.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.095(2)
_cell_angle_beta                 107.186(3)
_cell_angle_gamma                101.797(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1510(19)
_cell_length_b                   14.676(2)
_cell_length_c                   17.507(3)
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.48
_cell_volume                     2862.6(8)
_computing_cell_refinement       'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16709
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    6.088
_exptl_absorpt_correction_T_max  0.2313
_exptl_absorpt_correction_T_min  0.1842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         10983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0449P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                9896
_reflns_number_total             10983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201245q_si_002.cif
_cod_data_source_block           con70as
_cod_original_cell_volume        2862.5(8)
_cod_database_code               4326367