Synthesis, Structure, and Electrochemistry of the Dicluster Molecular Pincer [Pt3(μ-PBut2)3(CO)2]2(μ-1',1'''-diethynylbiferrocene)
Alberto Albinati; Federica Balzano; Fabrizia Fabrizi de Biani; Piero Leoni; Gabriele Manca; Lorella Marchetti; Silvia Rizzato; Gloria Uccello Barretta; Piero Zanello; Inorganic Chemistry 49 (2010) 3714–3720; doi:10.1021/ic9014459

data_4315353
_publ_contact_author_address
;     
 Dipartimento di Chimica e Chimica Industriale, 
 Universita' di Pisa, 
 Via Risorgimento 35. 
 I-56126 Pisa, Italy
;
_publ_contact_author_email       leoni@dcci.unipi.it
_publ_contact_author_name        'Piero Leoni'
_publ_section_title
;
 Synthesis, Structure, and Electrochemistry of the Dicluster Molecular
 Pincer [Pt3(\m-PBut2)3(CO)2]2(\m-1',1'''-diethynylbiferrocene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3714
_journal_page_last               3720
_journal_paper_doi               10.1021/ic9014459
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C77 H126 Cl2 Fe2 O4 P6 Pt6'
_chemical_formula_weight         2654.74
_chemical_name_common
'[Pt3(mu-PBut2)3(CO)2]2(mu-diethynilbiferrocene)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 90.2690(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   16.2468(4)
_cell_length_b                   17.2413(5)
_cell_length_c                   32.2565(9)
_cell_measurement_reflns_used    23396
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.23
_cell_volume                     9035.5(4)
_computing_cell_refinement       'SAINTPLUS  (Bruker AXS, 1999)'
_computing_data_collection       'SMART      (Bruker AXS, 2001)'
_computing_data_reduction        'SAINTPLUS  (Bruker AXS, 1999)'
_computing_molecular_graphics
'ORTEP for Windows v1.074 (L.J. Farrugia 1997)'
_computing_publication_material
'WinGX v1.64.05(L.J. Farrugia,J. Appl. Cryst.,1999,32, 837)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            82255
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    9.770
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.657004
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.144
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         17756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+67.0022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                14943
_reflns_number_total             17756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014459_si_002.cif
_cod_data_source_block           albi64
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315353
_compound_number                 3.CH2Cl2