The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.
Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia; Physical chemistry chemical physics : PCCP 17 (2015) 9716–9729; doi:10.1039/c5cp00732a

data_7219832
_publ_section_title
;
 The relationship between the boron dipyrromethene (BODIPY) structure and
 the effectiveness of homogeneous and heterogeneous solar
 hydrogen-generating systems as well as DSSCs.
;
_journal_issue                   15
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9716
_journal_page_last               9729
_journal_paper_doi               10.1039/c5cp00732a
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20 H17 B F2 I2 N2 O2'
_chemical_formula_weight         619.97
_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                91.746(4)
_cell_angle_beta                 105.965(4)
_cell_angle_gamma                91.149(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7470(19)
_cell_length_b                   10.414(3)
_cell_length_c                   14.007(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1085.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5398
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0874P)^2^+0.7588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                3291
_reflns_number_total             3713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp00732a2.cif
_cod_data_source_block           1045035
_cod_depositor_comments
'Adding full bibliography for 7219831--7219833.cif.'
_cod_original_cell_volume        1085.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219832