Synthesis, Characterization, and Reactivity of Iron(III) Complexes Supported by a Trianionic ONO(3-) Pincer Ligand.
Pascualini, Matias E.; Di Russo, Natali V.; Quintero, Pedro A.; Thuijs, Annaliese E.; Pinkowicz, Dawid; Abboud, Khalil A.; Dunbar, Kim R.; Christou, George; Meisel, Mark W.; Veige, Adam S.; Inorganic chemistry  (2014) 141124145829004–; doi:10.1021/ic502251p

data_4341774
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of Iron(III) Complexes
 Supported by a Trianionic ONO(3-) Pincer Ligand.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141124145829004
_journal_paper_doi               10.1021/ic502251p
_journal_year                    2014
_chemical_formula_sum            'C26 H27 F12 Fe N O5'
_chemical_formula_weight         717.33
_space_group_IT_number           2
_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
_audit_update_record
;
2011-11-10 # Formatted by publCIF
;
_cell_angle_alpha                77.720(2)
_cell_angle_beta                 86.605(2)
_cell_angle_gamma                77.097(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2812(8)
_cell_length_b                   13.3854(9)
_cell_length_c                   18.4188(13)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2883.6(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48530
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.59
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9389
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                7194
_reflns_number_total             12245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic502251p_si_001.cif
_cod_data_source_block           pasc8
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H27 F12 Fe1 N1 O5'
_cod_database_code               4341774