Heterodinuclear FeIIIZnII-Bioinspired Complex Supported on 3-Aminopropyl Silica. Efficient Hydrolysis of Phosphate Diester Bonds
Clovis Piovezan; Rafael Jovito; Adailton J. Bortoluzzi; Hernán Terenzi; Franciele L. Fischer; Patricia C. Severino; Claus T. Pich; Gisele G. Azzolini; Rosely A. Peralta; Liane M. Rossi; Ademir Neves; Inorganic Chemistry 49 (2010) 2580–2582; doi:10.1021/ic902489j

data_4315188
_publ_contact_author_address
;
    Depto. de Qu\'imica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_contact_author_email       ademir@qmc.ufsc.br
_publ_contact_author_fax         55(48)37216888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)37216844
_publ_section_title
;
 Heterodinuclear FeIIIZnII-Bioinspired Complex Supported on 3-Aminopropyl
 Silica. Efficient Hydrolysis of Phosphate Diester Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2580
_journal_page_last               2582
_journal_paper_doi               10.1021/ic902489j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
;
C36 H38 Fe N5 O5 Zn, 2(Cl O4), H2 O
;
_chemical_formula_sum            'C36 H40 Cl2 Fe N5 O14 Zn'
_chemical_formula_weight         958.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.664(4)
_cell_length_b                   20.656(5)
_cell_length_c                   18.732(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.38
_cell_measurement_theta_min      6.20
_cell_volume                     4043.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7405
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1461P)^2^+3.7008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2539
_reflns_number_gt                3933
_reflns_number_total             7176
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic902489j_si_002.cif
_cod_data_source_block           Complex(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4315188