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_7106710
_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         'C35 H26 Cu N8 O3 '
_chemical_formula_sum            'C35 H26 Cu N8 O3'
_chemical_formula_weight         670.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.242(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.038(4)
_cell_length_b                   13.225(4)
_cell_length_c                   17.039(6)
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2928.0(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42396
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6683
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0589P)^2^+3.7324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                6163
_reflns_number_total             6683
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc12970h.txt
_cod_data_source_block           '_Cu-Pc-OMe'
_cod_original_formula_sum        'C35 H26 Cu N8 O3 '
_cod_database_code               7106710