Thienopyrrole-expanded BODIPY as a potential NIR photosensitizer for photodynamic therapy
Yongchao Yang; Qiuli Guo; Huachao Chen; Zhikuan Zhou; Zijian Guo; Zhen Shen; Chem.Commun. 49 (2013) 3940–; doi:10.1039/c3cc40746b

data_7109163
_publ_section_title
;
 Thienopyrrole-expanded BODIPY as a potential NIR photosensitizer for
 photodynamic therapy
;
_journal_name_full               Chem.Commun.
_journal_page_first              3940
_journal_paper_doi               10.1039/c3cc40746b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C60 H28 B2 Br8 Cl4 F4 N4 O4 S8'
_chemical_formula_sum            'C60 H28 B2 Br8 Cl4 F4 N4 O4 S8'
_chemical_formula_weight         2004.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.677(8)
_cell_angle_beta                 67.185(7)
_cell_angle_gamma                66.388(7)
_cell_formula_units_Z            1
_cell_length_a                   11.151(5)
_cell_length_b                   13.400(6)
_cell_length_c                   13.655(6)
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.12
_cell_volume                     1719.2(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13009
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.125
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0533
_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^)+(0.05P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                4780
_reflns_number_total             6626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40746b.txt
_cod_data_source_block           sz
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7109163