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_4311713
_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
;
(C20 H33 Br2 N7 O Zn2 2+) (Br -1) (Cl O4 -1)
;
_chemical_formula_sum            'C20 H33 Br3 Cl N7 O5 Zn2'
_chemical_formula_weight         857.45
_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                84.12(3)
_cell_angle_beta                 76.531(18)
_cell_angle_gamma                98.94(6)
_cell_formula_units_Z            2
_cell_length_a                   11.375(4)
_cell_length_b                   7.919(4)
_cell_length_c                   17.335(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      34
_cell_measurement_theta_min      10
_cell_volume                     1484.4(11)
_computing_cell_refinement       'XSCANS Brucker'
_computing_data_collection       'XSCANS Brucker'
_computing_data_reduction        'XSCANS Brucker'
_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      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Brucker P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3589
_diffrn_reflns_theta_full        49.98
_diffrn_reflns_theta_max         49.98
_diffrn_reflns_theta_min         2.65
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.918
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.967
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+7.9323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                2709
_reflns_number_total             3051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049754vsi20040225_015926_2.cif
_cod_data_source_block           '[Zn2(L2H)(m-OH)Br2](ClO4)Br'
_cod_original_cell_volume        1484.5(10)
_cod_database_code               4311713