Multimetallic Arrays: Bi-, Tri-, Tetra-, and Hexametallic Complexes Based on Gold(I) and Gold(III) and the Surface Functionalization of Gold Nanoparticles with Transition Metals
Edward R. Knight; Nina H. Leung; Amber L. Thompson; G. Hogarth; James D. E. T. Wilton-Ely; Inorganic Chemistry 48 (2009) 3866–3874; doi:10.1021/ic802442d

data_4302000
_publ_contact_author_address
;
Chemistry Research Laboratory,
University of Oxford,
Mansfield Road, 
Oxford OX1 3TA. UK.
;
_publ_contact_author_email       james.wilton-ely@chem.ox.ac.uk
_publ_contact_author_name        'Dr. James D. Wilton-Ely'
_publ_section_title
;
Multimetallic Arrays: Bi-, Tri-, Tetra-, and Hexametallic Complexes Based
on Gold(I) and Gold(III) and the Surface Functionalization of Gold
Nanoparticles with Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3866
_journal_page_last               3874
_journal_paper_doi               10.1021/ic802442d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C74 H64 Au4 Fe2 N2 P4 S4, 1.75(C4 H10 O), 2(P F6)'
_chemical_formula_sum            'C81 H81.5 Au4 F12 Fe2 N2 O1.75 P6 S4'
_chemical_formula_weight         2552.66
_chemical_melting_point          ?
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.0136(3)
_cell_length_b                   11.0802(1)
_cell_length_c                   22.1520(2)
_cell_measurement_reflns_used    10671
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      5.097
_cell_volume                     8594.04(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60097
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         5.16
_exptl_absorpt_coefficient_mu    7.413
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Multi-scan from symmetry-related measurements using 
Sortav (Blessing 1995). 
;
_exptl_crystal_colour            clear_intense_orange
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             4902
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 8531 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         18911
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0428P)^2^+6.2094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                16211
_reflns_number_total             18911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802442d_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C81 H81.50 Au4 F12 Fe2 N2 O1.75 P6 S4'
_cod_database_code               4302000