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_4108359
_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         'C48 H37 B N4 O'
_chemical_formula_sum            'C48 H37 B N4 O'
_chemical_formula_weight         696.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                81.444(16)
_cell_angle_beta                 82.486(18)
_cell_angle_gamma                76.746(14)
_cell_formula_units_Z            2
_cell_length_a                   10.433(4)
_cell_length_b                   11.790(5)
_cell_length_c                   14.866(7)
_cell_measurement_reflns_used    11816
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1751.2(13)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17219
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0528P)^2^+0.6187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5354
_reflns_number_total             7887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804846v_si_002.cif
_cod_data_source_block           sub_1nbn
_cod_database_code               4108359