Highly Efficient Phosphodiester Hydrolysis Promoted by a Dinuclear Copper(II) Complex
Tamás Gajda; Yvonne Düpre; Ibolya Török; Jeffrey Harmer; Arthur Schweiger; Jürgen Sander; Dirk Kuppert; Kaspar Hegetschweiler; Inorganic Chemistry 40 (2001) 4918–4927; doi:10.1021/ic0005902

data_4320223
_publ_contact_author_address
;
Dept. of Inorganic and Analytical Chemistry, University of Szeged
H-6701 Szeged, P.O.BOX 440, Hungary
;
_publ_contact_author_email       tamas.gajda@chem.u-szeged.hu
_publ_contact_author_name        'Dr Tamas Gajda'
_publ_section_title
;
 Highly Efficient Phosphodiester Hydrolysis Promoted by a Dinuclear
 Copper(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4918
_journal_page_last               4927
_journal_paper_doi               10.1021/ic0005902
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural     '[Cu2(H-1bihpa)DPP](ClO4)2*1/2H2O'
_chemical_formula_sum            'C36 H93 Cu5 N15 O35'
_chemical_formula_weight         1613.95
_chemical_name_systematic
;
mu(1,1)-(N,N'-bis(5-methylimidazole-4-ylmethyl)-1,3-diaminopropane-2-alkoxo)
mu(1,3)-diphenilphosphato dicopper(II) diperchlorate hemihidrate
;
_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                93.14(3)
_cell_angle_beta                 95.30(3)
_cell_angle_gamma                116.51(3)
_cell_formula_units_Z            2
_cell_length_a                   11.551(2)
_cell_length_b                   12.542(3)
_cell_length_c                   26.657(5)
_cell_measurement_temperature    200(2)
_cell_volume                     3421.0(15)
_computing_cell_refinement       'Stoe IPDS Software, Vers. 2.87, 1997.'
_computing_data_collection       'Stoe IPDS Software, Vers. 2.87, 1997.'
_computing_data_reduction        'Stoe IPDS Software, Vers. 2.87, 1997.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.1507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16357
_diffrn_reflns_theta_full        24.08
_diffrn_reflns_theta_max         24.08
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1678
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1508P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2642
_reflns_number_gt                5284
_reflns_number_total             9140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0005902.cif
_cod_data_source_block           shelxs1385
_cod_original_cell_volume        3421.0(12)
_cod_database_code               4320223