Experimental and TDDFT Characterization of the Light-Induced Cluster-to-Iron Charge Transfer in the (Ferrocenylethynyl)-Substituted Trinuclear Platinum Derivative [Pt3(μ-PBut2)3(CO)2(C\τbC-Fc)]+
Fabrizia Fabrizi de Biani; Gabriele Manca; Lorella Marchetti; Piero Leoni; Samantha Bruzzone; Carla Guidotti; Andrea Atrei; Alberto Albinati; Silvia Rizzato; Inorganic Chemistry 48 (2009) 10126–10137; doi:10.1021/ic901046f

data_4303456
_publ_contact_author_address
;     
 Dipartimento di Chimica, Universita di Siena, 
 Via A. Moro, I-53100 Siena, Italy
;
_publ_contact_author_email       fabrizi@unisi.it
_publ_contact_author_name        'Fabrizia Fabrizi de Biani'
_publ_section_title
;
Experimental and TDDFT Characterization of the Light-Induced
Cluster-to-Iron Charge Transfer in the (Ferrocenylethynyl)-Substituted
Trinuclear Platinum Derivative [Pt3(\m-PBut2)3(CO)2(C\\tbC-Fc)]+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10126
_journal_page_last               10137
_journal_paper_doi               10.1021/ic901046f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C38 H63 Fe O2 P3 Pt3'
_chemical_formula_weight         1285.91
_chemical_name_common            '[Pt3(mu-PBut2)4(CO)2(ethynil-Fc)]'
_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                73.148(7)
_cell_angle_beta                 88.767(8)
_cell_angle_gamma                88.162(7)
_cell_formula_units_Z            4
_cell_length_a                   11.980(4)
_cell_length_b                   15.807(5)
_cell_length_c                   24.040(8)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.4
_cell_volume                     4354(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX 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     0.71073
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_sigmaI/netI    0.1747
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39000
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    10.074
_exptl_absorpt_correction_T_max  1.0621
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.656
_refine_diff_density_min         -3.239
_refine_diff_density_rms         0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         17067
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                9720
_reflns_number_total             17067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901046f_si_002.cif
_cod_data_source_block           pasq38xab
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303456
_compound_number                 1
_exptl_absorpt_factor_mur        0.201
_exptl_absorpt_correction_t_ave  0.8052
_exptl_absorpt_rmerge_before     0.1530
_exptl_absorpt_rmerge_after      0.1415