Molecular Dyads of Ruthenium(II)- or Osmium(II)-Bis(terpyridine) Chromophores and Expanded Pyridinium Acceptors: Equilibration between MLCT and Charge-Separated Excited States
Jérôme Fortage; Grégory Dupeyre; Fabien Tuyèras; Valérie Marvaud; Philippe Ochsenbein; Ilaria Ciofini; Magdaléna Hromadová; Lubomír Pospísil; Antonino Arrigo; Emanuela Trovato; Fausto Puntoriero; Philippe P. Lainé; Sebastiano Campagna; Inorganic Chemistry 52 (2013) 11944–11955; doi:10.1021/ic401639g

data_4336434
_publ_contact_author_address
;
Universite Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR 7086 CNRS, 
15 rue Jean-Antoine de Baif, 75013 Paris, France
;
_publ_contact_author_email       philippe.laine@univ-paris-diderot.fr
_publ_contact_author_name        'Laine, Philippe'
_publ_section_title
;
 Molecular Dyads of Ruthenium(II)- or Osmium(II)-Bis(terpyridine)
 Chromophores and Expanded Pyridinium Acceptors: Equilibration between
 MLCT and Charge-Separated Excited States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11944
_journal_page_last               11955
_journal_paper_doi               10.1021/ic401639g
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety
'2(C66 H44 N7 Ru), 6(F6 P), 2(C3.54 O), 2(C2 H3 N), (C4 O), O, O'
_chemical_formula_sum            'C73.75 H47 F18 N8 O2.5 P3 Ru'
_chemical_formula_weight         1621.17
_chemical_name_common            LaineSuperU06_2013
_chemical_name_systematic        '[(ttpy)Ru(tpy-Q-ph)]3(PF6)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'May 30 19:08:42 2013'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.210(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2820(9)
_cell_length_b                   8.4250(4)
_cell_length_c                   40.1465(18)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    113(1)
_cell_measurement_theta_max      64.7294
_cell_measurement_theta_min      2.1788
_cell_volume                     6858.5(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.8.1.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    SHELXP
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'APEX II Bruker Instrument'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            65345
_diffrn_reflns_theta_full        67.34
_diffrn_reflns_theta_max         67.34
_diffrn_reflns_theta_min         2.18
_diffrn_source                   ImuS
_diffrn_source_type              'micro source'
_exptl_absorpt_coefficient_mu    3.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             3266
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.513
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         11230
_refine_ls_number_restraints     4555
_refine_ls_restrained_S_all      1.975
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0988
_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^)+(0.0400P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                8627
_reflns_number_total             11230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401639g_si_002.cif
_cod_data_source_block           1ttpyRUtpy
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C73.75 H47 F18 N8 O2.50 P3 Ru'
_cod_database_code               4336434