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_4333652
_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 H34 N9 O3 Ru, 3(F6 P), 2(H2 O)'
_chemical_formula_sum            'C44 H38 F18 N9 O5 P3 Ru'
_chemical_formula_weight         1308.81
_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                79.995(2)
_cell_angle_beta                 87.198(2)
_cell_angle_gamma                88.736(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8053(5)
_cell_length_b                   10.0981(6)
_cell_length_c                   28.5084(17)
_cell_measurement_temperature    173(2)
_cell_volume                     2493.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61310
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.8914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         11967
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                6892
_reflns_number_total             11967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301632y_si_002.cif
_cod_data_source_block           jd2
_cod_database_code               4333652