Radical Pathway in Catecholase Activity with Zinc-Based Model Complexes of Compartmental Ligands
Averi Guha; Tanmay Chattopadhyay; Nanda Dulal Paul; Madhuparna Mukherjee; Somen Goswami; Tapan Kumar Mondal; Ennio Zangrando; Debasis Das; Inorganic Chemistry 51 (2012) 8750–8759; doi:10.1021/ic300400v

data_4330011
_publ_section_title
;
 Radical Pathway in Catecholase Activity with Zinc-Based Model Complexes
 of Compartmental Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8750
_journal_page_last               8759
_journal_paper_doi               10.1021/ic300400v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C23 H22 Cl2 N2 O Zn'
_chemical_formula_weight         478.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.744(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3187(18)
_cell_length_b                   11.670(2)
_cell_length_c                   20.982(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2241.8(7)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10773
_diffrn_reflns_theta_full        22.08
_diffrn_reflns_theta_max         22.08
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.6924
_exptl_absorpt_correction_T_min  0.4623
_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    1.418
_exptl_crystal_description       Needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0938
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2522
_refine_ls_wR_factor_ref         0.3090
_reflns_number_gt                1769
_reflns_number_total             2707
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300400v_si_001_5.cif
_cod_data_source_block           5
_cod_original_cell_volume        2241.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330011