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_7113491
_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
;
[(Bu)4N][Fe2(xylta-O)(CH3COO)2]3H2O (1Bu4N)
;
_chemical_formula_sum            'C36 H63 Fe2 N3 O16'
_chemical_formula_weight         905.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.986(5)
_cell_length_b                   17.475(3)
_cell_length_c                   15.193(3)
_cell_measurement_temperature    153
_cell_volume                     4242.4(17)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.9409
_diffrn_measured_fraction_theta_max 0.9409
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7749
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.418
_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          0.20
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6979
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                6979
_reflns_number_total             7656
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_duplicate_entry             7103815
_cod_data_source_file            b304171a.txt
_cod_data_source_block           '[(Bu)4N][Fe2(xylta-O)(CH3COO)2]3H2O(1Bu4N)'
_cod_original_cell_volume        4243(1)
_cod_original_formula_sum        'C36 H63 Fe2 N3 O16 '
_cod_database_code               7113491