The effect of pi-conjugation in the macrocyclic ring on the photophysical properties of a series of thiaaceneporphyrinoids
Young Mo Sung; Bartosz Szyszko; Radomir Mysliborski; Marcin Stepien; Juwon Oh; Minjung Son; Lechoslaw Latos-Grazynski; Dongho Kim; Chem.Commun. 50 (2014) 8367–; doi:10.1039/C4cc03855J

data_7115336
_publ_section_title
;
 The effect of pi-conjugation in the macrocyclic ring on the photophysical
 properties of a series of thiaaceneporphyrinoids
;
_journal_name_full               Chem.Commun.
_journal_page_first              8367
_journal_paper_doi               10.1039/C4cc03855J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C56 H38 N2 S, C H2 Cl2'
_chemical_formula_sum            'C57 H40 Cl2 N2 S'
_chemical_formula_weight         855.87
_chemical_name_common            thia-meso-anthriporphyrin
_chemical_name_systematic
5,20-diphenyl-10,15-ditolyl-24-thia-9,10-anthriporphyrin
_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                91.846(2)
_cell_angle_beta                 100.777(2)
_cell_angle_gamma                102.672(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9886(2)
_cell_length_b                   13.3240(3)
_cell_length_c                   16.9907(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2160.93(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32471
_diffrn_reflns_theta_full        78.05
_diffrn_reflns_theta_max         78.05
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              "'Enhance (Cu) X-ray Source'"
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             892
_exptl_crystal_recrystallization_method
'slow diffusion of solution of Thia-p-Apor dissolved in dichloromethane into me'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1242P)^2^+0.5328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                7924
_reflns_number_total             9164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03855j2.cif
_cod_data_source_block           bs55a
_cod_original_cell_volume        2160.93(8)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               7115336