Cationic axial ligands on sulfur substituted silicon(iv) phthalocyanines: improved hydrophilicity and exceptionally red-shifted absorption into the NIR region
Furuyama, Taniyuki; Ishii, Takashi; Ieda, Naoya; Maeda, Hajime; Segi, Masahito; Uchiyama, Masanobu; Nakagawa, Hidehiko; Chemical Communications  (2019) –; doi:10.1039/C9CC03022K

data_7123572
_publ_section_title
;
 Cationic axial ligands on sulfur substituted silicon(iv) phthalocyanines:
 improved hydrophilicity and exceptionally red-shifted absorption into the
 NIR region
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03022K
_journal_year                    2019
_chemical_formula_moiety         'C82 H54 N8 O2 S8 Si'
_chemical_formula_sum            'C82 H54 N8 O2 S8 Si'
_chemical_formula_weight         1467.90
_chemical_name_common            alpha-(PhS)8PcSi(OMe)2
_chemical_name_systematic
'alpha-(phenylthio)8phthalocyaninatosilicon dimethoxide'
_chemical_properties_physical    Light-sensitive
_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-2014/7
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.5940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3066(4)
_cell_length_b                   17.3214(6)
_cell_length_c                   15.9077(5)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.53
_cell_measurement_theta_min      4.45
_cell_volume                     3343.58(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         4.218
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/methanol'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+9.5625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5321
_reflns_number_total             5856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03022k2.cif
_cod_data_source_block           test_a
_cod_database_code               7123572
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.369
_shelx_estimated_absorpt_t_max   0.746
_shelx_res_checksum              34248