Rhombic Dodecahedral Ag8M6(M = Cu, Ag, Au) Cluster Complexes of Ferrocenylethynyl Prepared by Reaction of (AgC⋮CFc)nwith [M2(Ph2PNHPh2)2(MeCN)2]2+(M = Cu, Ag, Au)
Wei, Qiao-Hua; Yin, Gang-Qiang; Zhang, Li-Yi; Chen, Zhong-Ning; Organometallics 25 (2006) 4941–; doi:10.1021/om0607346

data_4074533
_publ_section_title
;
 Rhombic Dodecahedral Ag8M6(M = Cu, Ag, Au) Cluster Complexes of
 Ferrocenylethynyl Prepared by Reaction of (AgC&#x22EE;CFc)nwith
 [M2(Ph2PNHPh2)2(MeCN)2]2+(M = Cu, Ag, Au)
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4941
_journal_paper_doi               10.1021/om0607346
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C72 H64.5 Ag7 Cl0.5 Fe6 O5.5'
_chemical_formula_weight         2125.65
_chemical_name_systematic
;
 ?
;
_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                79.8290(10)
_cell_angle_beta                 69.0360(10)
_cell_angle_gamma                62.2760(10)
_cell_formula_units_Z            2
_cell_length_a                   15.6539(3)
_cell_length_b                   16.7787(2)
_cell_length_c                   17.6979(2)
_cell_measurement_reflns_used    6830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.23
_cell_volume                     3842.09(11)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART 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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16217
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.897
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .30
_refine_diff_density_max         2.330
_refine_diff_density_min         -2.266
_refine_diff_density_rms         0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         10023
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+117.3945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.3126
_reflns_number_gt                7426
_reflns_number_total             10023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0607346si20060813_054054.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3842.09(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C72 H64.50 Ag7 Cl0.50 Fe6 O5.50'
_cod_database_code               4074533