Structure and Ultrafast Dynamics of the Charge-Transfer Excited State and Redox Activity of the Ground State of Mono- and Binuclear Platinum(II) Diimine Catecholate and Bis-catecholate Complexes: A Transient Absorption, TRIR, DFT, and Electrochemical Study
Jonathan Best; Igor V. Sazanovich; Harry Adams; Robert D. Bennett; E. Stephen Davies; Anthony J. H. M. Meijer; Michael Towrie; Sergei A. Tikhomirov; Oleg V. Bouganov; Michael D. Ward; Julia A. Weinstein; Inorganic Chemistry 49 (2010) 10041–10056; doi:10.1021/ic101344t

data_4316940
_publ_section_title
;
 Structure and Ultrafast Dynamics of the Charge-Transfer Excited State and
 Redox Activity of the Ground State of Mono- and Binuclear Platinum(II)
 Diimine Catecholate and Bis-catecholate Complexes: A Transient
 Absorption, TRIR, DFT, and Electrochemical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10041
_journal_page_last               10056
_journal_paper_doi               10.1021/ic101344t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H44 O2 P2 Pt, C H Cl3'
_chemical_formula_sum            'C41 H45 Cl3 O2 P2 Pt'
_chemical_formula_weight         933.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 95.743(5)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            8
_cell_length_a                   12.948(5)
_cell_length_b                   28.783(5)
_cell_length_c                   24.459(5)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.19
_cell_volume                     9070(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            208414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    3.371
_exptl_absorpt_correction_T_max  0.4862
_exptl_absorpt_correction_T_min  0.3850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         20719
_refine_ls_number_restraints     638
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0436P)^2^+3.4534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                15551
_reflns_number_total             20719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101344t_si_003.cif
_cod_data_source_block           ch1jw52_0m
_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               4316940