Determination of the Structural Features of a Long-Lived Electron-Transfer State of 9-Mesityl-10-methylacridinium Ion
Manabu Hoshino; Hidehiro Uekusa; Ayana Tomita; Shin-ya Koshihara; Tokushi Sato; Shunsuke Nozawa; Shin-ichi Adachi; Kei Ohkubo; Hiroaki Kotani; Shunichi Fukuzumi; Journal of the American Chemical Society 134 (2012) 4569–4572; doi:10.1021/ja300602h

data_4117693
_publ_contact_author_address
;
Department of Chemistry and Materials Science
Tokyo Institute of Technology 
Oh-okayama
Meguro-ku
Tokyo
152-8551
JAPAN
;
_publ_contact_author_email       mhoshino@chem.titech.ac.jp
_publ_contact_author_name        'Manabu Hoshino'
_publ_section_title
;
 Determination of the Structural Features of a Long-Lived
 Electron-Transfer State of 9-Mesityl-10-methylacridinium Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4569
_journal_page_last               4572
_journal_paper_doi               10.1021/ja300602h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C23 H22 N 1+, O4 Cl 1-'
_chemical_formula_sum            'C23 H22 Cl N O4'
_chemical_formula_weight         411.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 104.2670(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8780(1)
_cell_length_b                   14.0570(1)
_cell_length_c                   12.2950(1)
_cell_measurement_temperature    90(2)
_cell_volume                     1989.57(3)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'marccd software (Doyle, 2006)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MarCCD 165 with MarDTB'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44937
_diffrn_reflns_theta_full        35.04
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         1.66
_diffrn_source_type              'PF-AR NW14A undulator beamline'
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.98963
_exptl_absorpt_correction_T_min  0.91114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON-MULABS was used (A.L.Spek, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.2237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                8364
_reflns_number_total             9603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300602h_si_002_3.cif
_cod_data_source_block           1on
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4117693