Catalytic Promiscuity in Biomimetic Systems: Catecholase-like Activity, Phosphatase-like Activity, and Hydrolytic DNA Cleavage Promoted by a New Dicopper(II) Hydroxo-Bridged Complex
Nicolás A. Rey; Ademir Neves; Adailton J. Bortoluzzi; Claus T. Pich; Hernán Terenzi; Inorganic Chemistry 46 (2007) 348–350; doi:10.1021/ic0613107

data_4306954
_publ_contact_author_address
;
    Depto. de Qu\'imica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_contact_author_email       ademir@qmc.ufsc.br
_publ_contact_author_fax         55(48)3316888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)3316826
_publ_section_title
;
Catalytic Promiscuity in Biomimetic Systems: Catecholase-like Activity,
Phosphatase-like Activity, and Hydrolytic DNA Cleavage Promoted by a New
Dicopper(II) Hydroxo-Bridged Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              348
_journal_page_last               350
_journal_paper_doi               10.1021/ic0613107
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C21 H36 Cl2 Cu2 N6 O11'
_chemical_formula_weight         746.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.158(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.452(1)
_cell_length_b                   13.254(1)
_cell_length_c                   16.386(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.09
_cell_measurement_theta_min      6.69
_cell_volume                     2964.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5468
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.6447
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+4.8590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                3322
_reflns_number_total             5265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613107si20060714_040632.cif
_cod_data_source_block           C21H36Cl2Cu2N6O11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306954