ABAB-type phthalocyanines simultaneously bearing electron donating and electron accepting groups. Synthesis, spectroscopy, and structure
Cao, Wei; Wang, Kang; Ledoux-Rak, Isabelle; Jiang, Jianzhuang; Inorganic Chemistry Frontiers 3 (2016) 1146–; doi:10.1039/C6QI00147E

data_4349483
_publ_section_title
;
 ABAB-type phthalocyanines simultaneously bearing electron donating and
 electron accepting groups. Synthesis, spectroscopy, and structure
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1146
_journal_paper_doi               10.1039/C6QI00147E
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C54 H60 Cl4 Mg N8 O6'
_chemical_formula_weight         1083.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                83.898(7)
_cell_angle_beta                 89.844(8)
_cell_angle_gamma                69.577(8)
_cell_formula_units_Z            2
_cell_length_a                   11.3936(12)
_cell_length_b                   15.0984(10)
_cell_length_c                   16.4187(15)
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.8267
_cell_measurement_theta_min      3.1406
_cell_volume                     2630.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13042
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         13218
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.8578
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0741P)^2^+0.6855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                7107
_reflns_number_total             8233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00147e2.cif
_cod_data_source_block           MgPc
_cod_database_code               4349483