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_7109164
_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_sum            'C30 H16 B Br3 Cl2 F2 N2 O2 S4'
_chemical_formula_weight         924.13
_space_group_IT_number           2
_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                75.653(2)
_cell_angle_beta                 79.106(3)
_cell_angle_gamma                63.710(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0033(17)
_cell_length_b                   12.5160(18)
_cell_length_c                   13.6567(11)
_cell_measurement_temperature    291(2)
_cell_volume                     1774.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14788
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_T_max  0.4856
_exptl_absorpt_correction_T_min  0.4129
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0800P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                5023
_reflns_number_total             6965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40746b.txt
_cod_data_source_block           mo_20121019c_0m
_cod_database_code               7109164