Covalent Linkage of the Type-2 and Type-3 Structural Mimics to Model the Active Site Structure of Multicopper Oxidases: Synthesis and Magneto- Structural Properties of Two Angular Trinuclear Copper(II) Complexes
Arindam Mukherjee; Indranil Rudra; Sunil G. Naik; Suryanarayanasastry Ramasesha; Munirathinam Nethaji; Akhil R. Chakravarty; Inorganic Chemistry 42 (2003) 5660–5668; doi:10.1021/ic034565i

data_4314199
_publ_section_title
;
 Covalent Linkage of the Type-2 and Type-3 Structural Mimics to Model the
 Active Site Structure of Multicopper Oxidases: Synthesis and Magneto-
 Structural Properties of Two Angular Trinuclear Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5660
_journal_page_last               5668
_journal_paper_doi               10.1021/ic034565i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C39 H39.5 Cl1 Cu3 N6.5 O10.5'
_chemical_formula_sum            'C39 H39.5 Cl Cu3 N6.5 O10.5'
_chemical_formula_weight         993.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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
_cell_angle_beta                 95.280(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.180(5)
_cell_length_b                   23.932(5)
_cell_length_c                   23.635(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7987(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Phi and omega 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  0.2040
_diffrn_reflns_av_sigmaI/netI    0.2154
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30455
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     618
_refine_ls_number_reflns         7804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1997
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                3550
_reflns_number_total             7804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034565isi20030526_085721.cif
_cod_data_source_block           complex_2
_cod_original_formula_sum        'C39 H39.50 Cl Cu3 N6.50 O10.50'
_cod_database_code               4314199