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_4316941
_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_sum            'C24 H28 N2 O2 Pt'
_chemical_formula_weight         571.57
_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                90.00
_cell_angle_beta                 90.795(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6241(10)
_cell_length_b                   11.8742(9)
_cell_length_c                   13.5310(10)
_cell_measurement_reflns_used    23548
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.023
_cell_measurement_theta_min      4.539
_cell_volume                     2188.8(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42794
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.432
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_correction_T_min  0.1829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.937
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+1.3135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                6097
_reflns_number_total             6693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101344t_si_005.cif
_cod_data_source_block           ch1jw1m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

'_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               4316941