Influence of aromatic ligand on the redox activity of neutral binuclear tetranitrosyl iron complexes [Fe2(μ-SR)2(NO)4]: experiments and quantum-chemical modeling
Sanina, N. A.; Krivenko, A. G.; Manzhos, R. A.; Emel'yanova, N. S.; Kozub, G. I.; Korchagin, D. V.; Shilov, G. V.; Kondrat'eva, T. A.; Ovanesyan, N. S.; Aldoshin, S. M.; New Journal of Chemistry 38 (2014) 292–; doi:10.1039/c3nj00704a

data_7053950
_publ_section_title
;
 Influence of aromatic ligand on the redox activity of neutral binuclear
 tetranitrosyl iron complexes [Fe2(\m-SR)2(NO)4]: experiments and
 quantum-chemical modeling
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              292
_journal_paper_doi               10.1039/c3nj00704a
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C12 H8 Fe2 N6 O8 S2'
_chemical_formula_sum            'C12 H8 Fe2 N6 O8 S2'
_chemical_formula_weight         540.06
_chemical_name_systematic
; 
bis(3-nitrophenol-2-yl)tetranitrosyl diiron
;
_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                75.649(12)
_cell_angle_beta                 71.705(8)
_cell_angle_gamma                78.569(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6056(7)
_cell_length_b                   8.1991(10)
_cell_length_c                   9.6416(12)
_cell_measurement_temperature    200(2)
_cell_volume                     476.19(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3291
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1496
_reflns_number_total             1935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00704a.txt
_cod_data_source_block           koz11
_cod_database_code               7053950