Regioselective hydroxylation of the xylyl linker in a diiron(III) complex having a carboxylate-rich ligand with H2O2
Furutachi, Hideki; Murayama, Mizue; Shiohara, Amane; Yamazaki, Satoshi; Fujinami, Shuhei; Uehara, Akira; Suzuki, Masatatsu; Ogo, Seiji; Watanabe, Yoshihito; Maeda, Yonezo; Chemical Communications (Cambridge, United Kingdom)  (2003) 1900–1901; doi:10.1039/b304171a

data_7113492
_publ_section_title
;
 Regioselective hydroxylation of the xylyl linker in a diiron(III) complex
 having a carboxylate-rich ligand with H2O2
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1900
_journal_page_last               1901
_journal_paper_doi               10.1039/b304171a
_journal_year                    2003
_chemical_formula_moiety
;
[Fe4(pyxyl)(CH3COO)4(O)2](ClO4)4 CH3CN CH3OH
;
_chemical_formula_sum            'C75 H83 Cl4 Fe4 N13 O27'
_chemical_formula_weight         1963.75
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Thu May 25 20:45:56 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.961(2)
_cell_length_b                   28.608(3)
_cell_length_c                   12.617(4)
_cell_measurement_temperature    153
_cell_volume                     9010(3)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.8806
_diffrn_measured_fraction_theta_max 0.8806
_diffrn_measurement_device_type  Rigaku/RAXIS-IV
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7864
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown-green
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.906
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6628
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00230|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                6628
_reflns_number_total             7733
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_duplicate_entry             7103816
_cod_data_source_file            b304171a.txt
_cod_data_source_block           (2)
_cod_original_cell_volume        9009(2)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C75 H83 Cl4 Fe4 N13 O27 '
_cod_database_code               7113492