Synthesis, Molecular and Electronic Structures of Six-Coordinate Transition Metal (Mn, Fe, Co, Ni, Cu, and Zn) Complexes with Redox-Active 9-Hydroxyphenoxazin-1-one Ligands
Eugeny P. Ivakhnenko; Andrey G. Starikov; Vladimir I. Minkin; Konstantin A. Lyssenko; Mikhail Yu. Antipin; Vladimir I. Simakov; Mikhail S. Korobov; Gennady S. Borodkin; Pavel A. Knyazev; Inorganic Chemistry 50 (2011) 7022–7032; doi:10.1021/ic2004062

data_4325760
_publ_section_title
;
 Synthesis, Molecular and Electronic Structures of Six-Coordinate
 Transition Metal (Mn, Fe, Co, Ni, Cu, and Zn) Complexes with Redox-Active
 9-Hydroxyphenoxazin-1-one Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7022
_journal_page_last               7032
_journal_paper_doi               10.1021/ic2004062
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C56 H76 Fe N2 O6'
_chemical_formula_sum            'C56 H76 Fe N2 O6'
_chemical_formula_weight         929.04
_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                 90.029(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.545(3)
_cell_length_b                   19.772(3)
_cell_length_c                   13.059(2)
_cell_measurement_reflns_used    277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     5304.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_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, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       '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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.2086
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54156
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         11588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.4381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                5068
_reflns_number_total             11588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic2004062_si_002_2.cif
_cod_data_source_block           Fe
_cod_original_cell_volume        5304.7(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4325760