Photo- and Electrochemical Redox Behavior of Cyclometalated Ru(II) Complexes Having a 3-Phenylbenzo[b][1,6]naphthyridine Ligand
Sumanta Kumar Padhi; Koji Tanaka; Inorganic Chemistry 50 (2011) 10718–10723; doi:10.1021/ic201207x

data_4326611
_publ_contact_author_address
;Department of Life and Coordination-Complex Molecular Science
Institute for Molecular Science
5-1 Higashiyama
Myodaiji
Okazaki
Aichi 
444-8787 (Japan)
;
_publ_contact_author_email       ktanaka@ims.ac.jp
_publ_contact_author_fax         +81564595582
_publ_contact_author_name        'Koji Tanaka'
_publ_contact_author_phone       +81564595580
_publ_section_title
;
 Photo- and Electrochemical Redox Behavior of Cyclometalated Ru(II)
 Complexes Having a 3-Phenylbenzo[b][1,6]naphthyridine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10718
_journal_page_last               10723
_journal_paper_doi               10.1021/ic201207x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C41 H33 F6 N6 O P Ru'
_chemical_formula_weight         871.77
_chemical_name_systematic
;
 ?
;
_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                 117.337(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.310(6)
_cell_length_b                   27.225(12)
_cell_length_c                   12.262(6)
_cell_measurement_temperature    153(2)
_cell_volume                     3651(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26902
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.8983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.104
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+29.1560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                5266
_reflns_number_total             8249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201207x_si_002_3.cif
_cod_data_source_block           '[1]PF6'
_cod_database_code               4326611