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_4326369
_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_moiety
'C86 H56 Au4 Cu2 F15 N4 P4 S3, 3 (P F6), H2 O, 0.25 C H2 Cl2'
_chemical_formula_sum            'C86.25 H58.5 Au4 Cl0.5 Cu2 F33 N4 O P7 S3'
_chemical_formula_weight         3039.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.785(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.373(5)
_cell_length_b                   14.817(4)
_cell_length_c                   32.056(8)
_cell_measurement_reflns_used    12711
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.30
_cell_volume                     9587(4)
_computing_cell_refinement       'SAINT+ v. 7.06a (Bruker AXS, 2003)'
_computing_data_collection       'SMART v. 5.630 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 7.06a (Bruker AXS, 2003)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BrukerAXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68940
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60656
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    6.288
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 7.06.              
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_description       'tiny block'
_exptl_crystal_F_000             5778
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.680
_refine_diff_density_min         -2.263
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         22765
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0919
_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^)+(0.0000P)^2^+328.9109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                13546
_reflns_number_total             22765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201245q_si_004.cif
_cod_data_source_block           compound_15
_cod_original_cell_volume        9588(4)
_cod_original_formula_sum        'C86.25 H58.50 Au4 Cl0.50 Cu2 F33 N4 O P7 S3'
_cod_database_code               4326369