Synthesis and singlet oxygen generation of pyrazinoporphyrazines containing dendrimeric aryl substituents
Tillo, Adam; Mlynarczyk, Dariusz T.; Popenda, Lukasz; Wicher, Barbara; Kryjewski, Michal; Szczolko, Wojciech; Jurga, Stefan; Mielcarek, Jadwiga; Gdaniec, Maria; Goslinski, Tomasz; Tykarska, Ewa; New J. Chem. 41 (2017) 3586–; doi:10.1039/C6NJ03886G

data_7056156
_publ_section_title
;
 Synthesis and singlet oxygen generation of pyrazinoporphyrazines
 containing dendrimeric aryl substituents
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              3586
_journal_paper_doi               10.1039/C6NJ03886G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C60 H46 N4 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H50 Cl4 N4 O6'
_chemical_formula_weight         1088.86
_chemical_name_systematic
;
2,3-Dicyano-5,6-bis-4-[3,5-bis(benzyloxy)benzyloxy]phenyl pyrazine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.473(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8249(7)
_cell_length_b                   15.5643(4)
_cell_length_c                   16.2565(4)
_cell_measurement_reflns_used    5376
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      75.16
_cell_measurement_theta_min      3.47
_cell_volume                     5348.4(3)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014 (Burla et al., 2005)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 5.1996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.526
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, 2014
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0804
_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^)+(0.1761P)^2^+4.5777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4091
_reflns_number_total             4913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03886g2.cif
_cod_data_source_block           5c
_cod_database_code               7056156
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.637
_shelx_res_checksum              97332