Ultrafast Photodissociation Dynamics of a Hexaarylbiimidazole Derivative with Pyrenyl Groups: Dispersive Reaction from Femtosecond to 10 ns Time Regions
Hiroshi Miyasaka; Yusuke Satoh; Yukihide Ishibashi; Syoji Ito; Yutaka Nagasawa; Seiji Taniguchi; Haik Chosrowjan; Noboru Mataga; Daisuke Kato; Azusa Kikuchi; Jiro Abe; Journal of the American Chemical Society 131 (2009) 7256–7263; doi:10.1021/ja809195s

data_4104423
_publ_section_title
;
 Ultrafast Photodissociation Dynamics of a Hexaarylbiimidazole Derivative
 with Pyrenyl Groups: Dispersive Reaction from Femtosecond to 10 ns Time
 Regions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7256
_journal_page_last               7263
_journal_paper_doi               10.1021/ja809195s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C64 H42 Cl4 N4'
_chemical_formula_weight         1008.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.653(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.776(14)
_cell_length_b                   11.868(6)
_cell_length_c                   32.32(2)
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.51
_cell_volume                     9950(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30220
_diffrn_reflns_theta_full        24.28
_diffrn_reflns_theta_max         24.28
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.9416
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       plate
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+56.0467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                6694
_reflns_number_total             8031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja809195s_si_001.cif
_cod_data_source_block           pyhabi
_cod_original_cell_volume        9950(10)
_cod_database_code               4104423