Triggering the Generation of an Iron(IV)-Oxo Compound and Its Reactivity toward Sulfides by Ru(II) Photocatalysis.
Company, Anna; Sabenya, Gerard; González-Béjar, María; Gómez, Laura; Clémancey, Martin; Blondin, Geneviève; Jasniewski, Andrew J.; Puri, Mayank; Browne, Wesley R.; Latour, Jean-Marc; Que, Jr, Lawrence; Costas, Miquel; Pérez-Prieto, Julia; Lloret-Fillol, Julio; Journal of the American Chemical Society 136 (2014) 4624–4633; doi:10.1021/ja412059c

data_4121547
_publ_section_title
;
 Triggering the Generation of an Iron(IV)-Oxo Compound and Its Reactivity
 toward Sulfides by Ru(II) Photocatalysis.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4624
_journal_page_last               4633
_journal_paper_doi               10.1021/ja412059c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C21 H30 Fe N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C23 H30 F6 Fe N6 O6 S2'
_chemical_formula_weight         720.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                70.642(8)
_cell_angle_beta                 88.410(9)
_cell_angle_gamma                86.803(9)
_cell_formula_units_Z            4
_cell_length_a                   11.183(5)
_cell_length_b                   16.059(8)
_cell_length_c                   17.358(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2936(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_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    'BRUKER Shelxtl'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45423
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.641
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.88368
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9761
_reflns_number_total             14395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja412059c_si_001.cif
_cod_data_source_block           '[Fe(MePy2tacn)(CH3CN)](OTf)2'
_cod_database_code               4121547
_shelxl_version_number           2013-3
_shelx_res_checksum              55127
_shelx_hkl_checksum              59350