pH-Driven Mechanistic Switching from Electron Transfer to Energy Transfer between [Ru(bpy)<sub>3</sub>]<sup>2+</sup> and Ferrocene Derivatives.
Drolen, Claire; Conklin, Eric; Hetterich, Stephen J.; Krishnamurthy, Aditi; Andrade, Gabriel A.; Dimeglio, John L.; Martin, Maxwell I.; Tran, Linh K.; Yap, Glenn P. A.; Rosenthal, Joel; Young, Elizabeth R.; Journal of the American Chemical Society 140 (2018) 10169–10178; doi:10.1021/jacs.8b03933

data_4132437
_publ_section_title
;
 pH-Driven Mechanistic Switching from Electron Transfer to Energy Transfer
 between [Ru(bpy)<sub>3</sub>]<sup>2+</sup> and Ferrocene Derivatives.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10169
_journal_page_last               10178
_journal_paper_doi               10.1021/jacs.8b03933
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C14 H20 Fe N, 2(B F4)'
_chemical_formula_sum            'C14 H20 B2 F8 Fe N'
_chemical_formula_weight         431.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8753(7)
_cell_length_b                   10.9829(4)
_cell_length_c                   8.5634(3)
_cell_measurement_reflns_used    7483
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.86
_cell_measurement_theta_min      4.66
_cell_volume                     1775.24(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.454
_diffrn_reflns_theta_min         4.658
_exptl_absorpt_coefficient_mu    7.551
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.4854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2800
_reflns_number_total             3490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03933_si_004.cif
_cod_data_source_block           joer269
_cod_database_code               4132437
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.210
_shelx_estimated_absorpt_t_max   0.556
_shelx_res_checksum              2023
_shelx_hkl_checksum              75913