Synthesis, electrochemical and theoretical studies of the Au(i)-Cu(i) heterometallic clusters bearing ferrocenyl groups
Koshevoy, Igor O.; Smirnova, Ekaterina S.; Doménech, Antonio; Karttunen, Antti J.; Haukka, Matti; Tunik, Sergey P.; Pakkanen, Tapani A.; Dalton Transactions  (2009) 8392–8398; doi:10.1039/b901816f

data_7002363
_publ_section_title
;
 Synthesis, electrochemical and theoretical studies of the Au(i)-Cu(i)
 heterometallic clusters bearing ferrocenyl groups
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8392
_journal_page_last               8398
_journal_paper_doi               10.1039/b901816f
_journal_year                    2009
_chemical_formula_moiety
'C162 H126 Au6 Cu2 Fe6 P6, 3(C3 H6 O), 2(F6 P), 1/2(C6 H14)'
_chemical_formula_sum            'C174 H151 Au6 Cu2 F12 Fe6 O3 P8'
_chemical_formula_weight         4409.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.7994(3)
_cell_length_b                   24.7994(3)
_cell_length_c                   46.1400(7)
_cell_measurement_reflns_used    11597
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.00
_cell_volume                     24574.8(6)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            134450
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_correction_T_min  0.5013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12810
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
The contribution of the disordered hexane to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2003).
;
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0435P)^2^+249.5006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                7883
_reflns_number_total             9886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901816f.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7002363