Accessibility and Selective Stabilization of the Principal Spin States of Iron by Pyridyl versus Phenolic Ketimines: Modulation of the 6A1←→2T2 Ground-State Transformation of the [FeN4O2]+ Chromophore
Musa S. Shongwe; Usama A. Al-Zaabi; Faizah Al-Mjeni; Carla S. Eribal; Ekkehard Sinn; Imaddin A. Al-Omari; Hussein H. Hamdeh; Dariusz Matoga; Harry Adams; Michael J. Morris; Arnold L. Rheingold; Eckhard Bill; David J. Sellmyer; Inorganic Chemistry 51 (2012) 8241–8253; doi:10.1021/ic300732r

data_4329828
_publ_section_title
;
 Accessibility and Selective Stabilization of the Principal Spin States of
 Iron by Pyridyl versus Phenolic Ketimines: Modulation of the
 6A1\\leftarrow\\rightarrow2T2 Ground-State Transformation of the
 [FeN4O2]+ Chromophore
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8241
_journal_page_last               8253
_journal_paper_doi               10.1021/ic300732r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H36 Fe2 N4 O5'
_chemical_formula_weight         716.39
_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
_cell_angle_alpha                81.618(4)
_cell_angle_beta                 73.509(4)
_cell_angle_gamma                61.073(3)
_cell_formula_units_Z            2
_cell_length_a                   11.500(4)
_cell_length_b                   11.623(4)
_cell_length_c                   14.007(4)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.26
_cell_volume                     1571.2(9)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.8518
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+7.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                3710
_reflns_number_total             5532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300732r_si_001_5.cif
_cod_data_source_block           '[{Fe(hapen)}2(O)]'
_cod_original_cell_volume        1571.2(8)
_cod_database_code               4329828