Nonperipheral Tetrakis(dibutylamino)phthalocyanines. New Types of 1,8,15,22-Tetrakis(substituted)phthalocyanine Isomers.
Chen, Yuxiang; Fang, Wenjuan; Wang, Kang; Liu, Wei; Jiang, Jianzhuang; Inorganic chemistry 55 (2016) 9289–9296; doi:10.1021/acs.inorgchem.6b01371

data_4348569
_publ_section_title
;
 Nonperipheral Tetrakis(dibutylamino)phthalocyanines. New Types of
 1,8,15,22-Tetrakis(substituted)phthalocyanine Isomers.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9289
_journal_page_last               9296
_journal_paper_doi               10.1021/acs.inorgchem.6b01371
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C68 H100 Mg N12 O4'
_chemical_formula_weight         1173.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 95.710(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6724(4)
_cell_length_b                   9.2766(2)
_cell_length_c                   21.1588(5)
_cell_measurement_reflns_used    4502
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.0879
_cell_measurement_theta_min      3.2207
_cell_volume                     3256.25(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10124
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blok
_exptl_crystal_F_000             1272
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1248P)^2^+3.0527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                4873
_reflns_number_total             5503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01371_si_003.cif
_cod_data_source_block           6565
_cod_database_code               4348569