A dinuclear iron complex with a single oxo bridge as an efficient water-oxidizing catalyst in the presence of cerium(iv) ammonium nitrate: new findings and current controversies
Najafpour, Mohammad Mahdi; Moghaddam, Atefeh Nemati; Sedigh, Davood Jafarian; Hołyńska, Małgorzata; Catalysis Science & Technology 4 (2014) 30–; doi:10.1039/c3cy00644a

data_1513603
_publ_section_title
;
 A dinuclear iron complex with a single oxo bridge as an efficient
 water-oxidizing catalyst in the presence of cerium(iv) ammonium nitrate:
 new findings and current controversies
;
_journal_issue                   1
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              30
_journal_paper_doi               10.1039/c3cy00644a
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C36 H40 Fe2 N8 O3, 4(ClO4), 4(H2O)'
_chemical_formula_sum            'C36 H48 Cl4 Fe2 N8 O23'
_chemical_formula_weight         1214.32
_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                84.09(3)
_cell_angle_beta                 84.78(3)
_cell_angle_gamma                87.29(3)
_cell_formula_units_Z            8
_cell_length_a                   11.754(3)
_cell_length_b                   28.117(4)
_cell_length_c                   30.475(5)
_cell_measurement_reflns_used    28828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.5
_cell_volume                     9969(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       \w
_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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.2339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            133881
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.607
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2674
_refine_ls_number_reflns         42087
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.612
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                14858
_reflns_number_total             42087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cy00644a.txt
_cod_data_source_block           Comp1
_cod_database_code               1513603