A phthalocyanine-subphthalocyanine heterodinuclear dimer: comparison of spectroscopic properties with those of homodinuclear dimers of constituting units
Norio Shibata; Satoru Mori; Masamichi Hayashi; Masashi Umeda; Etsuko Tokunaga; Motoo Shiro; Hiroyasu Sato; Tomonori Hoshi; Nagao Kobayashi; Chem.Commun. 50 (2014) 3040–; doi:10.1039/c3cc49831j

data_7112085
_publ_section_title
;
 A phthalocyanine-subphthalocyanine heterodinuclear dimer: comparison of
 spectroscopic properties with those of homodinuclear dimers of
 constituting units
;
_journal_name_full               Chem.Commun.
_journal_page_first              3040
_journal_paper_doi               10.1039/c3cc49831j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C94 H50 B Cl F60 N14 O22 Zn, C7 H8'
_chemical_formula_sum            'C101 H58 B Cl F60 N14 O22 Zn'
_chemical_formula_weight         3071.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                86.237(6)
_cell_angle_beta                 73.705(5)
_cell_angle_gamma                71.906(5)
_cell_formula_units_Z            2
_cell_length_a                   18.0827(4)
_cell_length_b                   19.3030(4)
_cell_length_c                   20.4018(15)
_cell_measurement_reflns_used    52676
_cell_measurement_temperature    93
_cell_measurement_theta_max      54.28
_cell_measurement_theta_min      2.99
_cell_volume                     6495.4(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2000-2010)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku, 2000-2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61449
_diffrn_reflns_theta_full        54.22
_diffrn_reflns_theta_max         54.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3060.00
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.519
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1694
_refine_ls_number_reflns         15628
_refine_ls_number_restraints     5109
_refine_ls_R_factor_gt           0.1208
_refine_ls_shift/su_max          0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3870
_reflns_number_gt                11098
_reflns_number_total             15628
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc49831j2.cif
_cod_data_source_block           RGK1877
_cod_database_code               7112085