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_4132436
_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_sum            'C14 H20 F6 Fe N P'
_chemical_formula_weight         403.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.842(2)
_cell_length_b                   13.966(3)
_cell_length_c                   12.181(3)
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.53
_cell_volume                     1674.3(6)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21079
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.681
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+2.6476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1762
_reflns_number_total             2044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03933_si_003.cif
_cod_data_source_block           joer194a_a
_cod_original_cell_volume        1674.1(6)
_cod_database_code               4132436
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.817
_shelxl_version_number           2013-4
_shelx_res_checksum              47085
_shelx_hkl_checksum              14864