Enhanced Photocatalytic Activity of α-Methylstyrene Oligomerization through Effective Metal-to-Ligand Charge-Transfer Localization on the Bridging Ligand
Hiroyuki Nitadori; Takeshi Takahashi; Akiko Inagaki; Munetaka Akita; Inorganic Chemistry 51 (2012) 51–62; doi:10.1021/ic200291t

data_4327726
_publ_section_title
;
 Enhanced Photocatalytic Activity of \a-Methylstyrene Oligomerization
 through Effective Metal-to-Ligand Charge-Transfer Localization on the
 Bridging Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              51
_journal_page_last               62
_journal_paper_doi               10.1021/ic200291t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C48 H62 B2 Br2 F8 N8 O Ru'
_chemical_formula_weight         1201.57
_chemical_name_systematic
; 
 ? 
;
_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                101.79(3)
_cell_angle_beta                 106.73(3)
_cell_angle_gamma                109.361(14)
_cell_formula_units_Z            2
_cell_length_a                   10.866(6)
_cell_length_b                   16.183(9)
_cell_length_c                   18.127(6)
_cell_measurement_temperature    213(2)
_cell_volume                     2717(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.1749
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17608
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.7111
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0067(8)
_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   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.2058
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.2160
_reflns_number_gt                3662
_reflns_number_total             10628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200291t_si_004.cif
_cod_data_source_block           string
_cod_database_code               4327726