Nonheme Fe(IV) Oxo Complexes of Two New Pentadentate Ligands and Their Hydrogen-Atom and Oxygen-Atom Transfer Reactions.
Mitra, Mainak; Nimir, Hassan; Demeshko, Serhiy; Bhat, Satish S.; Malinkin, Sergey O.; Haukka, Matti; Lloret-Fillol, Julio; Lisensky, George C.; Meyer, Franc; Shteinman, Albert A.; Browne, Wesley R.; Hrovat, David A.; Richmond, Michael G.; Costas, Miquel; Nordlander, Ebbe; Inorganic chemistry 54 (2015) 7152–7164; doi:10.1021/ic5029564

data_4350711
_publ_section_title
;
 Nonheme Fe(IV) Oxo Complexes of Two New Pentadentate Ligands and Their
 Hydrogen-Atom and Oxygen-Atom Transfer Reactions.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7152
_journal_page_last               7164
_journal_paper_doi               10.1021/ic5029564
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C30 H31 Fe N7 O, 2(Cl O4)'
_chemical_formula_sum            'C30 H31 Cl2 Fe N7 O9'
_chemical_formula_weight         760.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.222(16)
_cell_angle_beta                 73.431(16)
_cell_angle_gamma                67.712(16)
_cell_formula_units_Z            2
_cell_length_a                   11.608(4)
_cell_length_b                   12.092(4)
_cell_length_c                   13.533(5)
_cell_measurement_reflns_used    7009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.18
_cell_volume                     1666.4(10)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21431
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.7609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+1.9988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                4512
_reflns_number_total             5884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5029564_si_002.cif
_cod_data_source_block           fel2
_cod_original_cell_volume        1666.5(10)
_cod_database_code               4350711