Assessing the Impact of Electronic and Steric Tuning of the Ligand in the Spin State and Catalytic Oxidation Ability of the FeII(Pytacn) Family of Complexes
Irene Prat; Anna Company; Teresa Corona; Teodor Parella; Xavi Ribas; Miquel Costas; Inorganic Chemistry 52 (2013) 9229–9244; doi:10.1021/ic4004033

data_4335703
_publ_section_title
;
 Assessing the Impact of Electronic and Steric Tuning of the Ligand in the
 Spin State and Catalytic Oxidation Ability of the FeII(Pytacn) Family of
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9229
_journal_page_last               9244
_journal_paper_doi               10.1021/ic4004033
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C19 H28 F6 Fe N4 O8 S2'
_chemical_formula_sum            'C19 H28 F6 Fe N4 O8 S2'
_chemical_formula_weight         674.42
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.489(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.949(3)
_cell_length_b                   24.597(6)
_cell_length_c                   8.910(2)
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.77
_cell_volume                     2819.7(11)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  ccd
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21941
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.895527
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       neelde
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6844
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                5511
_reflns_number_total             6844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4004033_si_002_05.cif
_cod_data_source_block           '[Fe(OTf)2(H,CO2EtPytacn)]'
_cod_original_cell_volume        2819.5(12)
_cod_database_code               4335703