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_1515330
_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            'C46 H61 B F2 N4 O11'
_chemical_formula_weight         894.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.98
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.339
_cell_length_b                   30.546
_cell_length_c                   13.560
_cell_measurement_temperature    213(2)
_cell_volume                     4610.678
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'four circles'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Osmic mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60783
_diffrn_reflns_theta_full        72.60
_diffrn_reflns_theta_max         72.60
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.9241
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.0000
_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   1.526
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.526
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.1351
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3753
_refine_ls_wR_factor_ref         0.4437
_reflns_number_gt                6186
_reflns_number_total             8890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2pp25130b.txt
_cod_data_source_block           gv54correct
_cod_original_cell_volume        4610.6
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               1515330