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_7115337
_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         'C48 H34 N2 S, (C H2 Cl2)'
_chemical_formula_sum            'C49 H36 Cl2 N2 S'
_chemical_formula_weight         755.76
_chemical_name_common            thia-m-benzi
_chemical_name_systematic
;
6,21-diphenyl-11,16-di-p-tolil-24-thia-m-benziporphyrin
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 96.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.054(3)
_cell_length_b                   16.560(3)
_cell_length_c                   15.220(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.479
_cell_measurement_theta_min      3.412
_cell_volume                     3767.0(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
(Version 1.166 (release 11.08.00 CrysAlis166))
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
(Version 1.166 (release 11.08.00 CrysAlis166))
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
(Version 1.166 (release 11.08.00 CrysAlis166))
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
SHELXL-97 (Sheldrick, G. M. (2008). <i>Acta Cryst.</i> <b>A64</b>, 112-122.)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25843
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.479
_diffrn_reflns_theta_min         3.412
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8788
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0930P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5885
_reflns_number_total             8788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc03855j2.cif
_cod_data_source_block           DPDT-24-thia-m-benzi
_cod_database_code               7115337
_shelxl_version_number           2013-2