Geometry-Dependent Phosphodiester Hydrolysis Catalyzed by Binuclear Copper Complexes
Lei Zhu; Osvaldo dos Santos; Chi Wan Koo; Marc Rybstein; Louise Pape; James W. Canary; Inorganic Chemistry 42 (2003) 7912–7920; doi:10.1021/ic0340985

data_4312569
_publ_section_title
;
 Geometry-Dependent Phosphodiester Hydrolysis Catalyzed by Binuclear
 Copper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7912
_journal_page_last               7920
_journal_paper_doi               10.1021/ic0340985
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Cl O4, C30 H26 Cu N6 O8 P'
_chemical_formula_sum            'C30 H26 Cl Cu N6 O12 P'
_chemical_formula_weight         792.53
_chemical_name_common            02064
_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                90.969(1)
_cell_angle_beta                 100.544(1)
_cell_angle_gamma                100.361(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0338(7)
_cell_length_b                   10.3878(8)
_cell_length_c                   17.567(1)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    173(2)
_cell_volume                     1592.1(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19166
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.901804
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0399P)^2^+1.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                6392
_reflns_number_total             7254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340985si20030129_074641_1.cif
_cod_data_source_block           02064
_cod_database_code               4312569