Dynamics of ion-regulated photoinduced electron transfer in BODIPY-BAPTA conjugates
Batat, Pinar; Vives, Guillaume; Bofinger, Robin; Chang, Ren-Wei; Kauffmann, Brice; Oda, Reiko; Jonusauskas, Gediminas; McClenaghan, Nathan D.; Photochemical & Photobiological Sciences 11 (2012) 1666–; doi:10.1039/c2pp25130b

data_1515331
_publ_section_title
;
 Dynamics of ion-regulated photoinduced electron transfer in BODIPY-BAPTA
 conjugates
;
_journal_issue                   11
_journal_name_full
'Photochemical &amp; Photobiological Sciences'
_journal_page_first              1666
_journal_paper_doi               10.1039/c2pp25130b
_journal_volume                  11
_journal_year                    2012
_chemical_formula_sum            'C50 H59 B F2 N4 O10'
_chemical_formula_weight         924.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.941(6)
_cell_length_b                   13.922(3)
_cell_length_c                   23.065(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10045(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28521
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         6.58
_exptl_absorpt_coefficient_mu    0.741
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.00000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.825
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.1475
_refine_ls_shift/su_max          3.138
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4223
_refine_ls_wR_factor_ref         0.4489
_reflns_number_gt                4846
_reflns_number_total             7048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2pp25130b.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        10044(3)
_cod_database_code               1515331