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_7219833
_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            'C21 H19 B F2 I2 N2 O2'
_chemical_formula_weight         633.99
_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                69.844(2)
_cell_angle_beta                 85.884(2)
_cell_angle_gamma                68.191(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0744(9)
_cell_length_b                   10.4080(10)
_cell_length_c                   11.8050(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1076.58(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24030
_diffrn_reflns_theta_full        35.63
_diffrn_reflns_theta_max         35.63
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  0.5891
_exptl_absorpt_correction_T_min  0.4913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.4710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                8491
_reflns_number_total             9766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp00732a2.cif
_cod_data_source_block           1045036
_cod_depositor_comments
'Adding full bibliography for 7219831--7219833.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219833