Efficient Catalytic Phosphate Ester Cleavage by Binuclear Zinc(II) Pyrazolate Complexes as Functional Models of Metallophosphatases
Larysa V. Penkova; Anna Maciąg; Elena V. Rybak-Akimova; Matti Haukka; Vadim A. Pavlenko; Turganbay S. Iskenderov; Henryk Kozłowski; Franc Meyer; Igor O. Fritsky; Inorganic Chemistry 48 (2009) 6960–6971; doi:10.1021/ic900520j

data_4302655
_publ_contact_author             'Igor O.Fritsky'
_publ_contact_author_email       ifritsky@univ.kiev.ua
_publ_section_title
;
Efficient Catalytic Phosphate Ester Cleavage by Binuclear Zinc(II)
Pyrazolate Complexes as Functional Models of Metallophosphatases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6960
_journal_page_last               6971
_journal_paper_doi               10.1021/ic900520j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H32 N12 O4 Zn2, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C23 H43 N13 O7 Zn2'
_chemical_formula_weight         744.44
_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                81.200(2)
_cell_angle_beta                 87.030(2)
_cell_angle_gamma                75.373(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5620(3)
_cell_length_b                   11.8290(5)
_cell_length_c                   13.2190(5)
_cell_measurement_reflns_used    27543
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1579.07(10)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1b (Crystal Impact GbR, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28433
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.6382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5554
_reflns_number_total             7188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900520j_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4302655