Effects of Sequence, Connectivity, and Counter Ions in New Amide-Linked Ru(tpy)2-Re(bpy) Chromophores on Redox Chemistry and Photophysics
Jan Dietrich; Ute Thorenz; Christoph Förster; Katja Heinze; Inorganic Chemistry 52 (2013) 1248–1264; doi:10.1021/ic301632y

data_4333653
_publ_contact_author
;
       Prof. Dr. Katja Heinze
       Institute of Inorganic and Analytical Chemistry
       Johannes Gutenberg University Mainz
       Duesbergweg 10-14
       55128 Mainz
       Germany
;
_publ_contact_author_email       katja.heinze@uni-mainz.de
_publ_contact_author_fax         '049 6131 39-27277'
_publ_contact_author_phone       '049 6131 39-25886'
_publ_section_title
;
 Effects of Sequence, Connectivity, and Counter Ions in New Amide-Linked
 Ru(tpy)2-Re(bpy) Chromophores on Redox Chemistry and Photophysics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1248
_journal_page_last               1264
_journal_paper_doi               10.1021/ic301632y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C44 H33 N9 O3 Ru, 2(F6 P), 2.4(C2 H3 N)'
_chemical_formula_sum            'C48.8 H40.2 F12 N11.4 O3 P2 Ru'
_chemical_formula_weight         1225.33
_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                91.869(3)
_cell_angle_beta                 108.135(2)
_cell_angle_gamma                117.222(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7348(11)
_cell_length_b                   14.1615(11)
_cell_length_c                   16.3271(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2625.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57757
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                9668
_reflns_number_total             12695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301632y_si_003.cif
_cod_data_source_block           mb09
_cod_original_formula_sum        'C48.80 H40.20 F12 N11.40 O3 P2 Ru'
_cod_database_code               4333653