Four Dibutylamino Substituents Are Better Than Eight in Modulating the Electronic Structure and Third-Order Nonlinear-Optical Properties of Phthalocyanines.
Chen, Yuxiang; Cao, Wei; Wang, Chiming; Qi, Dongdong; Wang, Kang; Jiang, Jianzhuang; Inorganic chemistry 55 (2016) 3151–3160; doi:10.1021/acs.inorgchem.6b00100

data_4347379
_publ_section_title
;
 Four Dibutylamino Substituents Are Better Than Eight in Modulating the
 Electronic Structure and Third-Order Nonlinear-Optical Properties of
 Phthalocyanines.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3151
_journal_page_last               3160
_journal_paper_doi               10.1021/acs.inorgchem.6b00100
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C16 H21 N3'
_chemical_formula_weight         255.36
_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                 103.514(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.431(3)
_cell_length_b                   8.2243(12)
_cell_length_c                   16.179(3)
_cell_measurement_reflns_used    824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0704
_cell_measurement_theta_min      3.0974
_cell_volume                     1608.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5363
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.064
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2915
_reflns_number_gt                1074
_reflns_number_total             2668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00100_si_002.cif
_cod_data_source_block           1nc4
_cod_original_cell_volume        1608.3(5)
_cod_database_code               4347379