Improving the Photosensitizing Properties of Ruthenium Polypyridyl Complexes Using 4-Methyl-2,2'-bipyridine-4'-carbonitrile as an Auxiliary Ligand
Juan H. Mecchia Ortiz; Nadia Vega; David Comedi; Mónica Tirado; Isabel Romero; Xavier Fontrodona; Teodor Parella; F. Eduardo Morán Vieyra; Claudio D. Borsarelli; Néstor E. Katz; Inorganic Chemistry 52 (2013) 4950–4962; doi:10.1021/ic302594b

data_4334607
_publ_section_title
;
 Improving the Photosensitizing Properties of Ruthenium Polypyridyl
 Complexes Using 4-Methyl-2,2'-bipyridine-4'-carbonitrile as an Auxiliary
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4950
_journal_page_last               4962
_journal_paper_doi               10.1021/ic302594b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C32 H25 N7 Ru, 2(F6 P)'
_chemical_formula_sum            'C32 H25 F12 N7 P2 Ru'
_chemical_formula_weight         898.60
_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                97.740(4)
_cell_angle_beta                 98.339(4)
_cell_angle_gamma                105.093(4)
_cell_formula_units_Z            2
_cell_length_a                   11.023(2)
_cell_length_b                   12.207(3)
_cell_length_c                   14.157(3)
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.22
_cell_volume                     1789.9(7)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28138
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.814906
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                5977
_reflns_number_total             8649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302594b_si_002.cif
_cod_data_source_block           katz210g
_cod_database_code               4334607