Rationally Designed Phthalocyanines Having Their Main Absorption Band beyond 1000 nm
Nagao Kobayashi; Taniyuki Furuyama; Koh Satoh; Journal of the American Chemical Society 133 (2011) 19642–19645; doi:10.1021/ja208481q

data_4107195
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, 
Tohoku University, Sendai 980-8578, Japan
;
_publ_contact_author_email       nagaok@m.tohoku.ac.jp
_publ_contact_author_name
'Nagao Kobayashi, Taniyuki Furuyama, and Koh Satoh'
_publ_section_title
;
 Rationally Designed Phthalocyanines Having Their Main Absorption Band
 beyond 1000 nm
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19642
_journal_page_last               19645
_journal_paper_doi               10.1021/ja208481q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C83 H55 Cl3 F3 N8 O2 P1.50 S8'
_chemical_formula_sum            'C83 H55 Cl3 F3 N8 O2 P1.5 S8'
_chemical_formula_weight         1662.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.927(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.407(4)
_cell_length_b                   37.264(8)
_cell_length_c                   29.795(6)
_cell_measurement_reflns_used    3330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.12
_cell_measurement_theta_min      2.23
_cell_volume                     18909(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.2166
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             6828
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         16636
_refine_ls_number_restraints     624
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                5232
_reflns_number_total             16636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208481q_si_002.cif
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C83 H55 Cl3 F3 N8 O2 P1.50 S8'
_cod_database_code               4107195