Synthesis of 5,10,15-triazaporphyrins-effect of benzo-annulation on the electronic structures
Soji Shimizu; Yuki Ito; Kazuaki Oniwa; Shoma Hirokawa; Yoshiaki Miura; Osamu Matsushita; Nagao Kobayashi; Chem.Commun. 48 (2012) 3851–; doi:10.1039/c2cc30625e

data_7107547
_publ_section_title
;
 Synthesis of 5,10,15-triazaporphyrins-effect of benzo-annulation on the
 electronic structures
;
_journal_name_full               Chem.Commun.
_journal_page_first              3851
_journal_paper_doi               10.1039/c2cc30625e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C15 H5 Br2 F5 N2'
_chemical_formula_sum            'C15 H5 Br2 F5 N2'
_chemical_formula_weight         468.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.759(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.432(6)
_cell_length_b                   15.534(7)
_cell_length_c                   7.285(3)
_cell_measurement_reflns_used    3965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.62
_cell_volume                     1516.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5116
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    5.400
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.4114
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.568
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0636P)^2^+17.7297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                1130
_reflns_number_total             1332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30625e.txt
_cod_data_source_block           test1
_cod_original_cell_volume        1516.6(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107547