Oxidation of 2-amino-substituted BODIPYs providing pyrazine-fused BODIPY trimers
Hiroki Yokoi; Naruhiko Wachi; Satoru Hiroto; Hiroshi Shinokubo; Chem.Commun. 50 (2014) 2715–; doi:10.1039/c3cc48738e

data_7112046
_publ_section_title
;
 Oxidation of 2-amino-substituted BODIPYs providing pyrazine-fused BODIPY
 trimers
;
_journal_name_full               Chem.Commun.
_journal_page_first              2715
_journal_paper_doi               10.1039/c3cc48738e
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C80.12 H67.72 B3 Cl1.09 F6 N15.52 O6.25'
_chemical_formula_weight         1533.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                118.3350(17)
_cell_angle_beta                 96.657(3)
_cell_angle_gamma                90.695(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6707(6)
_cell_length_b                   17.1450(7)
_cell_length_c                   18.0545(10)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      25.0313
_cell_measurement_theta_min      2.2742
_cell_volume                     3958.5(3)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24961
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1589
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.734
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         13197
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1529P)^2^+8.6441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2809
_reflns_number_gt                9709
_reflns_number_total             13197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48738e.txt
_cod_data_source_block           I
_cod_database_code               7112046
_shelx_res_checksum              42097
_shelx_hkl_checksum              34505