meso-(4-(N,N-Dialkylamino)phenyl)-Substituted Subporphyrins: Remarkably Perturbed Absorption Spectra and Enhanced Fluorescence by Intramolecular Charge Transfer Interactions
Yasuhide Inokuma; Shanmugam Easwaramoorthi; Zin Seok Yoon; Dongho Kim; Atsuhiro Osuka; Journal of the American Chemical Society 130 (2008) 12234–12235; doi:10.1021/ja804846v

data_4108360
_publ_section_title
;
 meso-(4-(N,N-Dialkylamino)phenyl)-Substituted Subporphyrins: Remarkably
 Perturbed Absorption Spectra and Enhanced Fluorescence by Intramolecular
 Charge Transfer Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12234
_journal_page_last               12235
_journal_paper_doi               10.1021/ja804846v
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C77 H65 B N6 O, 2.35(C H2 Cl2)'
_chemical_formula_sum            'C79.35 H69.7 B Cl4.7 N6 O'
_chemical_formula_weight         1300.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.615(3)
_cell_length_b                   29.921(4)
_cell_length_c                   29.357(4)
_cell_measurement_reflns_used    71819
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     13716(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            121399
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.8641
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       prism
_exptl_crystal_F_000             5446
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         15579
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0722
_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^)+(0.1386P)^2^+5.2539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                10072
_reflns_number_total             15579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804846v_si_003.cif
_cod_data_source_block           s-3nbn2
_cod_original_formula_sum        'C79.35 H69.70 B Cl4.70 N6 O'
_cod_database_code               4108360