Unprecedented Phthalocyanines Bearing Eight Di-butylamino Peripheral Substituents: Synthesis, Spectroscopy, and Structure.
Chen, Yuxiang; Cao, Wei; Wang, Kang; Jiang, Jianzhuang; Inorganic chemistry 54 (2015) 9962–9967; doi:10.1021/acs.inorgchem.5b01734

data_4346588
_publ_section_title
;
 Unprecedented Phthalocyanines Bearing Eight Di-butylamino Peripheral
 Substituents: Synthesis, Spectroscopy, and Structure.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9962
_journal_page_last               9967
_journal_paper_doi               10.1021/acs.inorgchem.5b01734
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C100 H160 N16 O Zn'
_chemical_formula_weight         1667.81
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7399(6)
_cell_length_b                   28.7996(16)
_cell_length_c                   40.3572(10)
_cell_measurement_temperature    150(2)
_cell_volume                     19456.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.960
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            26257
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90995
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7280
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         14610
_refine_ls_number_restraints     2416
_refine_ls_restrained_S_all      3.130
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1137
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3004
_refine_ls_wR_factor_ref         0.3215
_reflns_number_gt                11525
_reflns_number_total             14610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01734_si_003.cif
_cod_data_source_block           znpc
_cod_database_code               4346588