Zn(II) Coordination to Polyamine Macrocycles Containing Dipyridine Units. New Insights into the Activity of Dinuclear Zn(II) Complexes in Phosphate Ester Hydrolysis
Carla Bazzicalupi; Andrea Bencini; Emanuela Berni; Antonio Bianchi; Patrizia Fornasari; Claudia Giorgi; Barbara Valtancoli; Inorganic Chemistry 43 (2004) 6255–6265; doi:10.1021/ic049754v

data_4311715
_publ_section_title
;
 Zn(II) Coordination to Polyamine Macrocycles Containing Dipyridine Units.
 New Insights into the Activity of Dinuclear Zn(II) Complexes in Phosphate
 Ester Hydrolysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6255
_journal_page_last               6265
_journal_paper_doi               10.1021/ic049754v
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
(C58 H 62 N14 O16 P2 Zn2 2+), (C12 H8 N2 O8 P -1)2, (H2 O)4
;
_chemical_formula_sum            'C82 H86 N18 O36 P4 Zn2'
_chemical_formula_weight         2154.30
_chemical_name_systematic
;
 ?
;
_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                66.670(5)
_cell_angle_beta                 81.070(5)
_cell_angle_gamma                83.040(5)
_cell_formula_units_Z            1
_cell_length_a                   11.394(5)
_cell_length_b                   13.395(5)
_cell_length_c                   16.396(5)
_cell_measurement_temperature    170
_cell_measurement_theta_max      53.43
_cell_measurement_theta_min      5.92
_cell_volume                     2265.0(15)
_computing_cell_refinement       'Saint\Brucker CCD'
_computing_data_collection       'Smart\Brucker CCD'
_computing_data_reduction        'Saint\Brucker CCD'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Brucker CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'crossed Gobels mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8655
_diffrn_reflns_theta_full        53.43
_diffrn_reflns_theta_max         53.43
_diffrn_reflns_theta_min         5.92
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1452P)^2^+5.9147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                3989
_reflns_number_total             4647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049754vsi20040225_015926_4.cif
_cod_data_source_block           '[Zn2L3(BNPP)2](BNPP)2.4H2O'
_cod_database_code               4311715