Catechol Oxidase Activity of a Series of New Dinuclear Copper(II) Complexes with 3,5-DTBC and TCC as Substrates: Syntheses, X-ray Crystal Structures, Spectroscopic Characterization of the Adducts and Kinetic Studies
Kazi Sabnam Banu; Tanmay Chattopadhyay; Arpita Banerjee; Santanu Bhattacharya; Eringathodi Suresh; Munirathinam Nethaji; Ennio Zangrando; Debasis Das; Inorganic Chemistry 47 (2008) 7083–7093; doi:10.1021/ic701332w

data_4305151
_publ_section_title
;
Catechol Oxidase Activity of a Series of New Dinuclear Copper(II) Complexes
with 3,5-DTBC and TCC as Substrates: Syntheses, X-ray Crystal Structures,
Spectroscopic Characterization of the Adducts and Kinetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7083
_journal_page_last               7093
_journal_paper_doi               10.1021/ic701332w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C21 H36 Cu2 N4 O4 2+, 2(N O3 1-)'
_chemical_formula_sum            'C21 H36 Cu2 N6 O10'
_chemical_formula_weight         659.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.158(2)
_cell_length_b                   12.416(3)
_cell_length_c                   13.622(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1344.5(6)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16953
_diffrn_reflns_theta_full        29.61
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.7243
_exptl_absorpt_correction_T_min  0.4882
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3125
_reflns_number_total             3911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701332w-file001_4.cif
_cod_data_source_block           4
_cod_original_cell_volume        1344.5(5)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4305151