Meso-substituted Porphyrin Derivatives via Palladium-Catalyzed Amination Showing Wide Range Visible Absorption: Synthesis and Photophysical Studies
Kalliopi Ladomenou; Theodore Lazarides; Manas K. Panda; Georgios Charalambidis; Dimitra Daphnomili; Athanassios G. Coutsolelos; Inorganic Chemistry 51 (2012) 10548–10556; doi:10.1021/ic300714n

data_4330551
_publ_section_title
;
 Meso-substituted Porphyrin Derivatives via Palladium-Catalyzed Amination
 Showing Wide Range Visible Absorption: Synthesis and Photophysical
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10548
_journal_page_last               10556
_journal_paper_doi               10.1021/ic300714n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C64 H66 N6 O8 Zn'
_chemical_formula_weight         1112.60
_chemical_name_common            '5,15bis(N-phenylamino)Zn porphyrin'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                85.76(3)
_cell_angle_beta                 73.31(3)
_cell_angle_gamma                77.03(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6179(19)
_cell_length_b                   12.349(3)
_cell_length_c                   13.120(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1454.5(6)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_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  0.1062
_diffrn_reflns_av_sigmaI/netI    0.1417
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14177
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.8305
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Area'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2631
_reflns_number_total             4510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300714n_si_002.cif
_cod_data_source_block           zn-an
_cod_original_cell_volume        1454.4(5)
_cod_database_code               4330551