5-Hexylthiophene-fused porphyrazines: new soluble phthalocyanines for solution-processed organic electronic devices
Miyazaki, Eigo; Kaku, Ayaka; Mori, Hiroki; Iwatani, Masahito; Takimiya, Kazuo; Journal of Materials Chemistry 19 (2009) 5913–; doi:10.1039/b910824f

data_7201413
_publ_section_title
;
 5-Hexylthiophene-fused porphyrazines: new soluble phthalocyanines for
 solution-processed organic electronic devices
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5913
_journal_paper_doi               10.1039/b910824f
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C48 H56 Cu N8 S4 '
_chemical_formula_sum            'C48 H56 Cu N8 S4'
_chemical_formula_weight         936.79
_chemical_name_common            C6-CuTPz
_chemical_name_systematic
; 
C6-CuTPz
;
_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'
_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                 103.433(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.173(8)
_cell_length_b                   6.043(3)
_cell_length_c                   22.627(13)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    100.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.4
_cell_volume                     2284(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.124
_diffrn_reflns_av_sigmaI/netI    0.3198
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5199
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         21633
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.658
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.658
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                956
_reflns_number_total             5199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910824f.txt
_cod_data_source_block           C6-CuTPz
_cod_database_code               7201413