Control of absorption properties of tetraazaporphyrin group 15 complexes by modification of their axial ligands
Taniyuki Furuyama; Mitsuo Asai; Nagao Kobayashi; Chem.Commun. 50 (2014) 15101–; doi:10.1039/C4cc07408D

data_7116021
_publ_section_title
;
 Control of absorption properties of tetraazaporphyrin group 15 complexes
 by modification of their axial ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              15101
_journal_paper_doi               10.1039/C4cc07408D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C128 H168 Mg N8 O'
_chemical_formula_sum            'C128 H168 Mg N8 O'
_chemical_formula_weight         1859.01
_chemical_name_common            (3,5-di-tBuPh)8TAPMgH2O
_chemical_name_systematic
'Octa-(3,5-di-tert-butylphenyl)-tetraazaporphyrin magnesium monohydrate'
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            4
_cell_length_a                   22.085(9)
_cell_length_b                   35.163(14)
_cell_length_c                   18.194(7)
_cell_measurement_temperature    100(2)
_cell_volume                     14129(10)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2149
_diffrn_reflns_av_sigmaI/netI    0.2047
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65956
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4048
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/methanol'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         12441
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2546
_reflns_number_gt                4802
_reflns_number_total             12441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07408d2.cif
_cod_data_source_block           test
_cod_database_code               7116021