Accessibility and Selective Stabilization of the Principal Spin States of Iron by Pyridyl versus Phenolic Ketimines: Modulation of the 6A1\λeftarrow\ρightarrow2T2 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_4329825
_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            'C20 H30 Cl2 Fe N6 O8'
_chemical_formula_weight         609.25
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.8400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3596(18)
_cell_length_b                   10.4130(12)
_cell_length_c                   15.3533(17)
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.37
_cell_volume                     2591.0(5)
_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      208(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23732
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_correction_T_min  0.7287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
 SQUEEZE (PLATON, A.Spek) was used to treat diffuse solvent contributions. 
 Total electron count found = 395/unit cell.  Calculated for: 8 ClO4- (the
 counterion) = 400/unit cell.  The ntensive properties (density, F(000), etc.)
 reflect these contributions.
;
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                3510
_reflns_number_total             4972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300732r_si_001_2.cif
_cod_data_source_block           '[Fe(apMen)2](ClO4)2'
_cod_database_code               4329825