Facile one-pot preparation of thermally and photochemically convertible soluble precursors of copper phthalocyanine and naphthalocyanine
Kikukawa, Yuu; Fukuda, Takamitsu; Fuyuhiro, Akira; Ishikawa, Naoto; Kobayashi, Nagao; Chemical Communications (Cambridge, United Kingdom) 47 (2011) 8518–8520; doi:10.1039/c1cc12970h

data_7106711
_publ_section_title
;
 Facile one-pot preparation of thermally and photochemically convertible
 soluble precursors of copper phthalocyanine and naphthalocyanine
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   30
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8518
_journal_page_last               8520
_journal_paper_doi               10.1039/c1cc12970h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C50 H34 Cu N8 O4'
_chemical_formula_sum            'C50 H34 Cu N8 O4'
_chemical_formula_weight         874.42
_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                92.401(7)
_cell_angle_beta                 96.431(7)
_cell_angle_gamma                99.712(7)
_cell_formula_units_Z            2
_cell_length_a                   7.6409(2)
_cell_length_b                   15.4848(4)
_cell_length_c                   16.7357(4)
_cell_measurement_reflns_used    10403
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.01
_cell_volume                     1935.73(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            23289
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             902.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8819
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.8866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                7222
_reflns_number_total             8819
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc12970h.txt
_cod_data_source_block           Cu444-2
_cod_original_cell_volume        1935.72(10)
_cod_database_code               7106711